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Sample records for lattice gas simulations

  1. Lattice Boltzmann simulation of rarefied gas flows in microchannels

    NASA Astrophysics Data System (ADS)

    Zhang, Yonghao; Qin, Rongshan; Emerson, David R.

    2005-04-01

    For gas flows in microchannels, slip motion at the solid surface can occur even if the Mach number is negligibly small. Since the Knudsen number of the gas flow in a long microchannel can vary widely and the Navier-Stokes equations are not valid for Knudsen numbers beyond 0.1, an alternative method that can be applicable to continuum, slip and transition flow regimes is highly desirable. The lattice Boltzmann equation (LBE) approach has recently been expected to have such potential. However, some hurdles need to be overcome before it can be applied to simulate rarefied gas flows. The first major hurdle is to accurately model the gas molecule and wall surface interactions. In addition, the Knudsen number needs to be clearly defined in terms of LBE properties to ensure that the LBE simulation results can be checked against experimental measurements and other simulation results. In this paper, the Maxwellian scattering kernel is adopted to address the gas molecule and surface interactions with an accommodation coefficient (in addition to the Knudsen number) controlling the amount of slip motion. The Knudsen number is derived consistently with the macroscopic property based definition. The simulation results of the present LBE model are in quantitative agreement with the established theory in the slip flow regime. In the transition flow regime, the model captures the Knudsen minimum phenomenon qualitatively. Therefore, the LBE can be a competitive method for simulation of rarefied gas flows in microdevices.

  2. Lattice gas simulations of dynamical geometry in two dimensions

    NASA Astrophysics Data System (ADS)

    Klales, Anna; Cianci, Donato; Needell, Zachary; Meyer, David A.; Love, Peter J.

    2010-10-01

    We present a hydrodynamic lattice gas model for two-dimensional flows on curved surfaces with dynamical geometry. This model is an extension to two dimensions of the dynamical geometry lattice gas model previously studied in one dimension. We expand upon a variation of the two-dimensional flat space Frisch-Hasslacher-Pomeau (FHP) model created by Frisch [Phys. Rev. Lett.PRLTAO0031-9007 56, 1505 (1986)]10.1103/PhysRevLett.56.1505 and independently by Wolfram, and modified by Boghosian [Philos. Trans. R. Soc. London, Ser. A 360, 333 (2002)]10.1098/rsta.2001.0933. We define a hydrodynamic lattice gas model on an arbitrary triangulation whose flat space limit is the FHP model. Rules that change the geometry are constructed using the Pachner moves, which alter the triangulation but not the topology. We present results on the growth of the number of triangles as a function of time. Simulations show that the number of triangles grows with time as t1/3 , in agreement with a mean-field prediction. We also present preliminary results on the distribution of curvature for a typical triangulation in these simulations.

  3. Simulation of non-resonant gas-optical lattice interaction

    NASA Astrophysics Data System (ADS)

    Kungurtsev, P. V.; Shevyrin, A. A.; Bondar, Ye. A.; Kashkovsky, A. V.; Gimelshein, S. F.; Shneider, M. N.

    2016-10-01

    Self-consistent interaction of a non-resonant optical lattice with a gas of polarizable particles is considered. We investigate periodic modulations of gas density in the field of high-intensity laser radiation from two opposing sources and potential's evolution due to intense Bragg reflection. The self-consistent model of laser field and gas interaction is developed and implemented into the SMILE++ software system based on the Direct Simulation Monte Carlo method. We observed noticeable variation of the force acting on the particles in the interaction region, especially in its central part. Taking into account the arising spatial inhomogeneity of the optical potential we demonstrated noticeable effects on the evolution of the self-consistent system if the interaction region has a macroscopic size.

  4. Overview: Understanding nucleation phenomena from simulations of lattice gas models

    NASA Astrophysics Data System (ADS)

    Binder, Kurt; Virnau, Peter

    2016-12-01

    Monte Carlo simulations of homogeneous and heterogeneous nucleation in Ising/lattice gas models are reviewed with an emphasis on the general insight gained on the mechanisms by which metastable states decay. Attention is paid to the proper distinction of particles that belong to a cluster (droplet), that may trigger a nucleation event, from particles in its environment, a problem crucial near the critical point. Well below the critical point, the lattice structure causes an anisotropy of the interface tension, and hence nonspherical droplet shapes result, making the treatment nontrivial even within the conventional classical theory of homogeneous nucleation. For temperatures below the roughening transition temperature facetted crystals rather than spherical droplets result. The possibility to find nucleation barriers from a thermodynamic analysis avoiding a cluster identification on the particle level is discussed, as well as the question of curvature corrections to the interfacial tension. For the interpretation of heterogeneous nucleation at planar walls, knowledge of contact angles and line tensions is desirable, and methods to extract these quantities from simulations will be mentioned. Finally, also the problem of nucleation near the stability limit of metastable states and the significance of the spinodal curve will be discussed, in the light of simulations of Ising models with medium range interactions.

  5. Lattice Boltzmann accelerated direct simulation Monte Carlo for dilute gas flow simulations

    NASA Astrophysics Data System (ADS)

    Di Staso, G.; Clercx, H. J. H.; Succi, S.; Toschi, F.

    2016-11-01

    Hybrid particle-continuum computational frameworks permit the simulation of gas flows by locally adjusting the resolution to the degree of non-equilibrium displayed by the flow in different regions of space and time. In this work, we present a new scheme that couples the direct simulation Monte Carlo (DSMC) with the lattice Boltzmann (LB) method in the limit of isothermal flows. The former handles strong non-equilibrium effects, as they typically occur in the vicinity of solid boundaries, whereas the latter is in charge of the bulk flow, where non-equilibrium can be dealt with perturbatively, i.e. according to Navier-Stokes hydrodynamics. The proposed concurrent multiscale method is applied to the dilute gas Couette flow, showing major computational gains when compared with the full DSMC scenarios. In addition, it is shown that the coupling with LB in the bulk flow can speed up the DSMC treatment of the Knudsen layer with respect to the full DSMC case. In other words, LB acts as a DSMC accelerator. This article is part of the themed issue 'Multiscale modelling at the physics-chemistry-biology interface'.

  6. Simulation of two-phase flow using lattice gas automata methods

    SciTech Connect

    Tsumaya, Akira; Ohashi, Hirotada; Akiyama, Mamoru

    1996-08-01

    Two-phase flow simulation has been primarily based on experimental data in the sense that constitutive relations necessary for solving fundamental equations are experimentally determined. This assures validity of simulation of two-phase flow within the experimental conditions, but it is difficult to predict the behavior of two-phase flow under extreme or complex conditions which occur, for example, in severe accidents of nuclear reactors. Lattice gas automaton (LGA) simulation has recently attracted attention as a method for numerical simulation of multi phase flow. The authors extend phase-separation LGA models and develop methods for two-phase flow simulation. First, they newly added a flow model to the immiscible lattice gas model and applied it to two-dimensional Poiseuille flow. They obtained a result looking like lubricated pipelining of crude oil with water. Also, considering the gravity effect, they introduced a buoyancy force into the liquid-gas model. As a result, they demonstrated that gas bubbles of various diameters rise and gradually coalesce each other turning into larger bubbles. Using these newly developed LGA models, they succeeded in simulating various flow patterns of two-phase flow.

  7. Pair interaction lattice gas simulations: Flow past obstacles in two and three dimensions

    SciTech Connect

    Vogeler, A.; Wolf-Gladrow, D.A. )

    1993-04-01

    Apart from the FCHC (face-centered hypercube), Nasilowski's pair interaction lattice gas (PI) is the only known lattice gas automaton for three-dimensional hydrodynamic simulations. Unfortunately, the viscosity of PI is not isotropic. In order to determine the degree anisotropy, the authors derive fluid dynamic equations for the regime of compressible viscid flow. From relaxation measurements of waves propagating in various directions they compute the physically relevant dissipation coefficients and compare their results with theoretical predictions. Although PI shows a high degree of anisotropy, they define the mean value of the dissipation tensor as effective shear viscosity. Using this value of v[sub eff][sup 2D] = 0.35, two-dimensional simulations of flow past a cylinder yield drag coefficients in quantitative agreement with wind tunnel measurements over a range of Reynolds numbers of 5-50. Three-dimensional simulations of flow past a sphere yield qualitative agreement with various references. A fit of the results to a semi-empirical curve provides an effective value of v[sub eff][sup 2D] = 0.21 for a range of Reynolds numbers from 0.19 to 40. In order to check for finite-size effects, the authors measured the mean free path [lambda] and computed the Knudsen numbers. They obtained [lambda] [approx]1 lattice unit, corresponding to Kn = 0.01 (2D) and Kn = 0.1 (3D). They found no significant finite-size effects. 44 refs., 10 figs.

  8. Lattice gas hydrodynamics of one and two-phase fluids in two and three dimensions: Theory and simulation

    SciTech Connect

    Diemer, K.L.

    1992-01-01

    Lattice gas automata models for hydrodynamics offer a method for simulating fluids in between the standard molecular dynamic models and finite difference schemes. The algorithm is especially suited to low Mach number flow around complex boundaries and can be implemented in a fully parallelizable, memory efficient manner using only boolean operations. The simplest lattice gas automata is reviewed. The modification of the standard Chapmann-Enskog expansion lattice gas case is reviewed. In the long wavelength and long time limit, the incompressible Navier-Stokes equation is derived. Analytic calculations of shear viscosity [eta], mean free path [lambda], and a reduced Reynolds number R are presented for a number of 2D and 3D lattice gas models. Comparisons of lattice gas results with analytical predictions and other numerical methods are reviewed. This is followed by a discussion of the zero velocity limit used in deriving the above analytic results. Lattice gas hydrodynamic models for flows through porous media in two and three dimensions are described. The computational method easily handles arbitrary boundaries and a large range of Reynolds numbers. Darcy's law is confirmed for Poiseuille flow and for complicated boundary flows. Lattice gas simulation results for permeability for one geometry are compared with experimental results and found to agree to within 10%. Lattice gas hydrodynamic models for two dimensional binary fluids are described. The scaling of the correlation function during late stage growth is examined. The domain growth kinetics during this period is also explored and compared with the work of Furukawa. A local lattice gas model for binary fluids with an adjustable parameter [lambda] which allows degree of miscibility is introduced. For [lambda] < [lambda][sub c] the fluids are immiscible while for [lambda] > [lambda][sub c] the fluids are miscible. Theoretical and numerical studies on the diffusive properties of this lattice gas are presented.

  9. Simulating the time-dependent Schr"odinger equation with a quantum lattice-gas algorithm

    NASA Astrophysics Data System (ADS)

    Prezkuta, Zachary; Coffey, Mark

    2007-03-01

    Quantum computing algorithms promise remarkable improvements in speed or memory for certain applications. Currently, the Type II (or hybrid) quantum computer is the most feasible to build. This consists of a large number of small Type I (pure) quantum computers that compute with quantum logic, but communicate with nearest neighbors in a classical way. The arrangement thus formed is suitable for computations that execute a quantum lattice gas algorithm (QLGA). We report QLGA simulations for both the linear and nonlinear time-dependent Schr"odinger equation. These evidence the stable, efficient, and at least second order convergent properties of the algorithm. The simulation capability provides a computational tool for applications in nonlinear optics, superconducting and superfluid materials, Bose-Einstein condensates, and elsewhere.

  10. Lattice Boltzmann Simulation of Shale Gas Transport in Organic Nano-Pores

    PubMed Central

    Zhang, Xiaoling; Xiao, Lizhi; Shan, Xiaowen; Guo, Long

    2014-01-01

    Permeability is a key parameter for investigating the flow ability of sedimentary rocks. The conventional model for calculating permeability is derived from Darcy's law, which is valid only for continuum flow in porous rocks. We discussed the feasibility of simulating methane transport characteristics in the organic nano-pores of shale through the Lattice Boltzmann method (LBM). As a first attempt, the effects of high Knudsen number and the associated slip flow are considered, whereas the effect of adsorption in the capillary tube is left for future work. Simulation results show that at small Knudsen number, LBM results agree well with Poiseuille's law, and flow rate (flow capacity) is proportional to the square of the pore scale. At higher Knudsen numbers, the relaxation time needs to be corrected. In addition, velocity increases as the slip effect causes non negligible velocities on the pore wall, thereby enhancing the flow rate inside the pore, i.e., the permeability. Therefore, the LBM simulation of gas flow characteristics in organic nano-pores provides an effective way of evaluating the permeability of gas-bearing shale. PMID:24784022

  11. Lattice Boltzmann simulation of shale gas transport in organic nano-pores.

    PubMed

    Zhang, Xiaoling; Xiao, Lizhi; Shan, Xiaowen; Guo, Long

    2014-05-02

    Permeability is a key parameter for investigating the flow ability of sedimentary rocks. The conventional model for calculating permeability is derived from Darcy's law, which is valid only for continuum flow in porous rocks. We discussed the feasibility of simulating methane transport characteristics in the organic nano-pores of shale through the Lattice Boltzmann method (LBM). As a first attempt, the effects of high Knudsen number and the associated slip flow are considered, whereas the effect of adsorption in the capillary tube is left for future work. Simulation results show that at small Knudsen number, LBM results agree well with Poiseuille's law, and flow rate (flow capacity) is proportional to the square of the pore scale. At higher Knudsen numbers, the relaxation time needs to be corrected. In addition, velocity increases as the slip effect causes non negligible velocities on the pore wall, thereby enhancing the flow rate inside the pore, i.e., the permeability. Therefore, the LBM simulation of gas flow characteristics in organic nano-pores provides an effective way of evaluating the permeability of gas-bearing shale.

  12. Lattice Boltzmann Simulation of Shale Gas Transport in Organic Nano-Pores

    NASA Astrophysics Data System (ADS)

    Zhang, Xiaoling; Xiao, Lizhi; Shan, Xiaowen; Guo, Long

    2014-05-01

    Permeability is a key parameter for investigating the flow ability of sedimentary rocks. The conventional model for calculating permeability is derived from Darcy's law, which is valid only for continuum flow in porous rocks. We discussed the feasibility of simulating methane transport characteristics in the organic nano-pores of shale through the Lattice Boltzmann method (LBM). As a first attempt, the effects of high Knudsen number and the associated slip flow are considered, whereas the effect of adsorption in the capillary tube is left for future work. Simulation results show that at small Knudsen number, LBM results agree well with Poiseuille's law, and flow rate (flow capacity) is proportional to the square of the pore scale. At higher Knudsen numbers, the relaxation time needs to be corrected. In addition, velocity increases as the slip effect causes non negligible velocities on the pore wall, thereby enhancing the flow rate inside the pore, i.e., the permeability. Therefore, the LBM simulation of gas flow characteristics in organic nano-pores provides an effective way of evaluating the permeability of gas-bearing shale.

  13. Lattice Boltzmann simulation of the gas-solid adsorption process in reconstructed random porous media.

    PubMed

    Zhou, L; Qu, Z G; Ding, T; Miao, J Y

    2016-04-01

    The gas-solid adsorption process in reconstructed random porous media is numerically studied with the lattice Boltzmann (LB) method at the pore scale with consideration of interparticle, interfacial, and intraparticle mass transfer performances. Adsorbent structures are reconstructed in two dimensions by employing the quartet structure generation set approach. To implement boundary conditions accurately, all the porous interfacial nodes are recognized and classified into 14 types using a proposed universal program called the boundary recognition and classification program. The multiple-relaxation-time LB model and single-relaxation-time LB model are adopted to simulate flow and mass transport, respectively. The interparticle, interfacial, and intraparticle mass transfer capacities are evaluated with the permeability factor and interparticle transfer coefficient, Langmuir adsorption kinetics, and the solid diffusion model, respectively. Adsorption processes are performed in two groups of adsorbent media with different porosities and particle sizes. External and internal mass transfer resistances govern the adsorption system. A large porosity leads to an early time for adsorption equilibrium because of the controlling factor of external resistance. External and internal resistances are dominant at small and large particle sizes, respectively. Particle size, under which the total resistance is minimum, ranges from 3 to 7 μm with the preset parameters. Pore-scale simulation clearly explains the effect of both external and internal mass transfer resistances. The present paper provides both theoretical and practical guidance for the design and optimization of adsorption systems.

  14. Lattice Boltzmann simulation of gas-solid adsorption processes at pore scale level

    NASA Astrophysics Data System (ADS)

    Zhou, L.; Qu, Z. G.; Chen, L.; Tao, W. Q.

    2015-11-01

    A two-dimensional lattice Boltzmann (LB) approach was established to implement kinetic concentration boundary conditions in interfacial mass-transfer processes and to simulate the adsorption process in porous media at pore scale and mesoscopic levels. A general treatment was applied to conduct three types of concentration boundary conditions effectively and accurately. Applicability for adsorption was verified by two benchmark examples, which were representative of the interparticle mass transport and intraparticle mass transport in the adsorption system, respectively. The gas-solid adsorption process in reconstructed porous media at the pore scale level was numerically investigated. Mass-transfer processes of the adsorption reaction were simulated by executing Langmuir adsorption kinetics on surfaces of adsorbent particles. Meanwhile, the homogeneous solid diffusion model (HSDM) was used for mass transport in interior particles. The transient adsorbed amount was obtained in detail, and the impact of flow condition, porosity, and adsorbent particle size on the entire dynamic adsorption performance was investigated. The time needed to approach steady state decreased with increased fluid velocity. Transient adsorption capability and time consumption to equilibrium were nearly independent of porosity, whereas increasing pore size led to a moderating adsorption rate and more time was consumed to approach the saturation adsorption. Benefiting from the advantages of the LB method, both bulk and intraparticle mass transfer performances during adsorption can be obtained using the present pore scale approach. Thus, interparticle mass transfer and intraparticle mass transfer are the two primary segments, and intraparticle diffusion has the dominant role.

  15. Gas and solute diffusion in partially saturated porous media: Percolation theory and Effective Medium Approximation compared with lattice Boltzmann simulations

    NASA Astrophysics Data System (ADS)

    Ghanbarian, Behzad; Daigle, Hugh; Hunt, Allen G.; Ewing, Robert P.; Sahimi, Muhammad

    2015-01-01

    Understanding and accurate prediction of gas or liquid phase (solute) diffusion are essential to accurate prediction of contaminant transport in partially saturated porous media. In this study, we propose analytical equations, using concepts from percolation theory and the Effective Medium Approximation (EMA) to model the saturation dependence of both gas and solute diffusion in porous media. The predictions of our theoretical approach agree well with the results of nine lattice Boltzmann simulations. We find that the universal quadratic scaling predicted by percolation theory, combined with the universal linear scaling predicted by the EMA, describes diffusion in porous media with both relatively broad and extremely narrow pore size distributions.

  16. ``SAFFMAN-TAYLOR'' Finger in 2d Parallel Viscous: BGK Lattice Gas Simulations

    NASA Astrophysics Data System (ADS)

    Salin, Dominique; Rakotomalala, Nicole; Watzky, Philippe

    1996-11-01

    We study the displacement of miscible fluids between two parallel plates for different values of the Peclet number Pe and of the viscosity ratio M. The full Navier-Stokes problem is addressed. We use the BGK lattice gas method, which is well suited for miscible fluids and allows to introduce molecular diffusion at the microscopic scale of the lattice. This numerical experiment leads to a symmetric concentration profile about the middle of the gap between the plates. At Pe numbers of the order of 1, mixing involves diffusion and advection in the flow direction. At large Pe, the fluids do not mix and an interface between them can be defined. Moreover, above M ~ 10, the interface becomes a well defined finger, the reduced width of which tends to λ_∞=0.56 at large values of M. Assuming that miscible fluids at high Pe numbers are similar to immiscible fluids at high capillary numbers, we find the analytical shape of the finger, using an extrapolation of the Reinelt-Saffman calculations for a Stokes immiscible flow. Surprisingly, the result is that our finger can be deduced from the celebrated Saffman-Taylor' s one, obtained in a potential flow, by a streching in the flow direction by a numerical factor of 2.125.

  17. Counting Lattice-Gas Invariants

    DTIC Science & Technology

    2007-11-02

    Dominique d’Humières, Brosl Hasslacher, Pierre Lallemand, Yves Pomeau, and Jean-Pierre Rivet . Lattice gas hydrodynamics in two and three dimensions...177. Springer -Verlag, Februrary 1989. Proceedings of the Winter School, Les Houches, France. 6

  18. The Classical Lattice-Gas Method

    DTIC Science & Technology

    1999-02-01

    also be fixed obstacles with which the particles have perfectly elastic collisions. For example, one can simulate vortex shedding in a fluid flowing ...cause an attractive force between particles giving rise to an athermal liquid-gas phase transition.4 To simulate the correct macroscopic dynamics , the...rheology of mul- tiphase dynamics is driven by low Reynolds number flows . The rheology of droplets (for example 3 The first lattice Boltzmann simulations

  19. Numerical simulation of gas flow and heat transfer in a rough microchannel using the lattice Boltzmann method

    NASA Astrophysics Data System (ADS)

    Dorari, Elaheh; Saffar-Avval, Majid; Mansoori, Zohreh

    2015-12-01

    In microfluidics, two important factors responsible for the differences between the characteristics of the flow and heat transfer in microchannels and conventional channels are rarefaction and surface roughness which are studied in the present work. An incompressible gas flow in a microchannel is simulated two dimensionally using the lattice Boltzmann method. The flow is in the slip regime and surface roughness is modeled by both regular and Gaussian random distribution of rectangular modules. The effects of relative surface roughness height and Knudsen number on gaseous flow and heat transfer are studied. It was shown that as the relative roughness height increases, the Poiseuille number increases and the Nusselt number has a decreasing or increasing trend, depending on the degree of rarefaction. A comparison between the flow and heat transfer characteristics in regular and random distribution of surface roughness demonstrates that in regular roughness, circular flows are more pronounced; Poiseuille number is higher and Nusselt number is lower than that of its equivalent random roughness.

  20. Numerical simulation of gas flow and heat transfer in a rough microchannel using the lattice Boltzmann method.

    PubMed

    Dorari, Elaheh; Saffar-Avval, Majid; Mansoori, Zohreh

    2015-12-01

    In microfluidics, two important factors responsible for the differences between the characteristics of the flow and heat transfer in microchannels and conventional channels are rarefaction and surface roughness which are studied in the present work. An incompressible gas flow in a microchannel is simulated two dimensionally using the lattice Boltzmann method. The flow is in the slip regime and surface roughness is modeled by both regular and Gaussian random distribution of rectangular modules. The effects of relative surface roughness height and Knudsen number on gaseous flow and heat transfer are studied. It was shown that as the relative roughness height increases, the Poiseuille number increases and the Nusselt number has a decreasing or increasing trend, depending on the degree of rarefaction. A comparison between the flow and heat transfer characteristics in regular and random distribution of surface roughness demonstrates that in regular roughness, circular flows are more pronounced; Poiseuille number is higher and Nusselt number is lower than that of its equivalent random roughness.

  1. Lattice-Boltzmann Simulations of Multiphase Flows in Gas-Diffusion-Layer (GDL) of a PEM Fuel Cell

    SciTech Connect

    Mukherjeea, Shiladitya; Cole, J Vernon; Jainb, Kunal; Gidwania, Ashok

    2008-11-01

    Improved power density and freeze-thaw durability in automotive applications of Proton Exchange Membrane Fuel Cells (PEMFCs) requires effective water management at the membrane. This is controlled by a porous hydrophobic gas-diffusion-layer (GDL) inserted between the membrane catalyst layer and the gas reactant channels. The GDL distributes the incoming gaseous reactants on the catalyst surface and removes excess water by capillary action. There is, however, limited understanding of the multiphase, multi-component transport of liquid water, vapor and gaseous reactants within these porous materials. This is due primarily to the challenges of in-situ diagnostics for such thin (200 -“ 300 {microns}), optically opaque (graphite) materials. Transport is typically analyzed by fitting Darcy's Law type expressions for permeability, in conjunction with capillary pressure relations based on formulations derived for media such as soils. Therefore, there is significant interest in developing predictive models for transport in GDLs and related porous media. Such models could be applied to analyze and optimize systems based on the interactions between cell design, materials, and operating conditions, and could also be applied to evaluating material design concepts. Recently, the Lattice Boltzmann Method (LBM) has emerged as an effective tool in modeling multiphase flows in general, and flows through porous media in particular. This method is based on the solution of a discrete form of the well-known Boltzmann Transport Equation (BTE) for molecular distribution, tailored to recover the continuum Navier-Stokes flow. The kinetic theory basis of the method allows simple implementation of molecular forces responsible for liquid-gas phase separation and capillary effects. The solution advances by a streaming and collision type algorithm that makes it suitable to implement for domains with complex boundaries. We have developed both single and multiphase LB models and applied them to

  2. Lattice Simulations and Infrared Conformality

    DOE PAGES

    Appelquist, Thomas; Fleming, George T.; Lin, Meifeng; ...

    2011-09-01

    We examine several recent lattice-simulation data sets, asking whether they are consistent with infrared conformality. We observe, in particular, that for an SU(3) gauge theory with 12 Dirac fermions in the fundamental representation, recent simulation data can be described assuming infrared conformality. Lattice simulations include a fermion mass m which is then extrapolated to zero, and we note that this data can be fit by a small-m expansion, allowing a controlled extrapolation. We also note that the conformal hypothesis does not work well for two theories that are known or expected to be confining and chirally broken, and that itmore » does work well for another theory expected to be infrared conformal.« less

  3. A non-thermal lattice gas model for a dimer trimer reaction on a catalytic surface: A computer simulation study

    NASA Astrophysics Data System (ADS)

    Ahmad, Waqar; Parvez, M.; Baloach, Musa Kaleem; Qaisrani, A. U.; Khalid, M.

    2006-11-01

    The kinetics of an irreversible dimer-trimer reaction of the type 3A 2 + 2B 3 → 6AB have been studied using a non-thermal (precursor mechanism) model on a square as well as on a hexagonal lattice surface by Monte Carlo simulation. When the range of the precursors (A atoms) is increased, the model gives production rates (reactive window widths) that are quite large as compared with those for thermal (Langmuir-Hanshelwood mechanism) model. The phase diagrams qualitatively resemble with the standard ZGB model except that the continuous transition point is eliminated when the range of the precursors is extended up to the third nearest neighbourhood. The diffusion of A atoms on the surface as well as their desorption from the surface with a certain probability is also considered to see their effects on the reaction mechanism.

  4. Study of Particle Rotation Effect in Gas-Solid Flows using Direct Numerical Simulation with a Lattice Boltzmann Method

    SciTech Connect

    Kwon, Kyung; Fan, Liang-Shih; Zhou, Qiang; Yang, Hui

    2014-09-30

    A new and efficient direct numerical method with second-order convergence accuracy was developed for fully resolved simulations of incompressible viscous flows laden with rigid particles. The method combines the state-of-the-art immersed boundary method (IBM), the multi-direct forcing method, and the lattice Boltzmann method (LBM). First, the multi-direct forcing method is adopted in the improved IBM to better approximate the no-slip/no-penetration (ns/np) condition on the surface of particles. Second, a slight retraction of the Lagrangian grid from the surface towards the interior of particles with a fraction of the Eulerian grid spacing helps increase the convergence accuracy of the method. An over-relaxation technique in the procedure of multi-direct forcing method and the classical fourth order Runge-Kutta scheme in the coupled fluid-particle interaction were applied. The use of the classical fourth order Runge-Kutta scheme helps the overall IB-LBM achieve the second order accuracy and provides more accurate predictions of the translational and rotational motion of particles. The preexistent code with the first-order convergence rate is updated so that the updated new code can resolve the translational and rotational motion of particles with the second-order convergence rate. The updated code has been validated with several benchmark applications. The efficiency of IBM and thus the efficiency of IB-LBM were improved by reducing the number of the Lagragian markers on particles by using a new formula for the number of Lagrangian markers on particle surfaces. The immersed boundary-lattice Boltzmann method (IBLBM) has been shown to predict correctly the angular velocity of a particle. Prior to examining drag force exerted on a cluster of particles, the updated IB-LBM code along with the new formula for the number of Lagrangian markers has been further validated by solving several theoretical problems. Moreover, the unsteadiness of the drag force is examined when a

  5. Solution of an associating lattice-gas model with density anomaly on a Husimi lattice

    NASA Astrophysics Data System (ADS)

    Oliveira, Tiago J.; Stilck, Jürgen F.; Barbosa, Marco Aurélio A.

    2010-11-01

    We study a model of a lattice gas with orientational degrees of freedom which resemble the formation of hydrogen bonds between the molecules. In this model, which is the simplified version of the Henriques-Barbosa model, no distinction is made between donors and acceptors in the bonding arms. We solve the model in the grand-canonical ensemble on a Husimi lattice built with hexagonal plaquettes with a central site. The ground state of the model, which was originally defined on the triangular lattice, is exactly reproduced by the solution on this Husimi lattice. In the phase diagram, one gas and two liquid [high density liquid (HDL) and low density liquid (LDL)] phases are present. All phase transitions (GAS-LDL, GAS-HDL, and LDL-HDL) are discontinuous, and the three phases coexist at a triple point. A line of temperatures of maximum density in the isobars is found in the metastable GAS phase, as well as another line of temperatures of minimum density appears in the LDL phase, part of it in the stable region and another in the metastable region of this phase. These findings are at variance with simulational results for the same model on the triangular lattice, which suggested a phase diagram with two critical points. However, our results show very good quantitative agreement with the simulations, both for the coexistence loci and the densities of particles and of hydrogen bonds. We discuss the comparison of the simulations with our results.

  6. Solution of an associating lattice-gas model with density anomaly on a Husimi lattice.

    PubMed

    Oliveira, Tiago J; Stilck, Jürgen F; Barbosa, Marco Aurélio A

    2010-11-01

    We study a model of a lattice gas with orientational degrees of freedom which resemble the formation of hydrogen bonds between the molecules. In this model, which is the simplified version of the Henriques-Barbosa model, no distinction is made between donors and acceptors in the bonding arms. We solve the model in the grand-canonical ensemble on a Husimi lattice built with hexagonal plaquettes with a central site. The ground state of the model, which was originally defined on the triangular lattice, is exactly reproduced by the solution on this Husimi lattice. In the phase diagram, one gas and two liquid [high density liquid (HDL) and low density liquid (LDL)] phases are present. All phase transitions (GAS-LDL, GAS-HDL, and LDL-HDL) are discontinuous, and the three phases coexist at a triple point. A line of temperatures of maximum density in the isobars is found in the metastable GAS phase, as well as another line of temperatures of minimum density appears in the LDL phase, part of it in the stable region and another in the metastable region of this phase. These findings are at variance with simulational results for the same model on the triangular lattice, which suggested a phase diagram with two critical points. However, our results show very good quantitative agreement with the simulations, both for the coexistence loci and the densities of particles and of hydrogen bonds. We discuss the comparison of the simulations with our results.

  7. Experimentally observed field–gas interaction in intense optical lattices

    SciTech Connect

    Graul, Jacob S.; Cornella, Barry M.; Ketsdever, Andrew D.; Lilly, Taylor C.; Shneider, Mikhail N.

    2013-12-09

    When a gas perturbed by a laser interference pattern, an optical lattice, exhibits a periodic modulation of its refractive index, strong Bragg diffraction of the perturbing light can occur. This scattering reduces the field's ability to further manipulate the gas. Experimental observations of Bragg scattering, evidence of a two-way coupling, are compared to the evolution of the light fields calculated by solutions to the wave equation. Comparison indicates momentum deposition as a prime contributor to the shape of the scattering function vs. lattice velocity, a rationale further supported through additional direct simulation Monte Carlo simulation.

  8. Neutral gas heating via non-resonant optical lattices

    NASA Astrophysics Data System (ADS)

    Cornella, Barry Michael

    The influence of intense optical lattices on atoms or molecules offers a particularly useful method for energy and momentum deposition into a non-resonant gas. In this investigation, a proof-of-concept experiment was conducted to validate high intensity pulsed optical lattices as a means of creating high temperature gases for a myriad of aerospace, basic physics, and nanotechnology applications. Traditional methods for creating these flows have either involved altering the chemical composition of the initial gas sample through combustion or ionization or relied on laser resonant interactions with internal energy modes through laser pyrolysis. Due to its non-resonant nature, the use of optical lattices might be beneficial compared to existing methods since it provides an arbitrary, localized, high temperature gas that is tunable and does not introduce unwanted chemical species or high ionization concentrations. As an intermediate step toward verifying optical lattice gas heating, a coherent Rayleigh-Brillouin scattering (CRBS) study was also performed to verify the presented methodology. CRBS is a gas diagnostic technique used for non-intrusive probing of gas thermodynamic properties. In addition to the experimental investigation, a complementary numerical study was conducted using a direct simulation Monte Carlo approach. The numerical study used a modified version of SMILE to predict the gas phenomena within the strong optical potential fields. The goal of substantiating optical lattice heating was accomplished by detecting the acoustic wave generated from the heated volume. The magnitude of the resulting acoustic wave was shown to vary with the optical lattice phase velocity, peaking on the order of the gas' most probable speed. The trend with lattice velocity is consistent with both theory and the numerical study and eliminates other possible heating mechanisms such as laser-induced ionization or molecular dissociation. Limitations for the investigated heating

  9. Observing dynamical SUSY breaking with lattice simulation

    SciTech Connect

    Kanamori, Issaku

    2008-11-23

    On the basis of the recently developed lattice formulation of supersymmetric theories which keeps a part of the supersymmetry, we propose a method of observing dynamical SUSY breaking with lattice simulation. We use Hamiltonian as an order parameter and measure the ground state energy as a zero temperature limit of the finite temperature simulation. Our method provides a way of obtaining a physical result from the lattice simulation for supersymmetric theories.

  10. Shock wave structure in a lattice gas

    NASA Astrophysics Data System (ADS)

    Broadwell, James E.; Han, Donghee

    2007-05-01

    The motion and structure of shock and expansion waves in a simple particle system, a lattice gas and cellular automaton, are determined in an exact computation. Shock wave solutions, also exact, of a continuum description, a model Boltzmann equation, are compared with the lattice results. The comparison demonstrates that, as proved by Caprino et al. ["A derivation of the Broadwell equation," Commun. Math. Phys. 135, 443 (1991)] only when the lattice processes are stochastic is the model Boltzmann description accurate. In the strongest shock wave, the velocity distribution function is the bimodal function proposed by Mott-Smith.

  11. Multisite Interactions in Lattice-Gas Models

    NASA Astrophysics Data System (ADS)

    Einstein, T. L.; Sathiyanarayanan, R.

    For detailed applications of lattice-gas models to surface systems, multisite interactions often play at least as significant a role as interactions between pairs of adatoms that are separated by a few lattice spacings. We recall that trio (3-adatom, non-pairwise) interactions do not inevitably create phase boundary asymmetries about half coverage. We discuss a sophisticated application to an experimental system and describe refinements in extracting lattice-gas energies from calculations of total energies of several different ordered overlayers. We describe how lateral relaxations complicate matters when there is direct interaction between the adatoms, an issue that is important when examining the angular dependence of step line tensions. We discuss the connector model as an alternative viewpoint and close with a brief account of recent work on organic molecule overlayers.

  12. An Overview of Lattice-Gas Dynamics

    DTIC Science & Technology

    1997-11-01

    irreversible. There- fore, the CAM-8 dissipates heat like any conventional computer even though the Szilard entropy of the lattice gas is unchanged, but an...Reviews of Modern Physics, 49(3):435–479, 1977. [37] Leo P. Kadanoff and Jack Swift. Transport coefficients near the critical point: A master-equation

  13. Lattice gas models with long range interactions

    NASA Astrophysics Data System (ADS)

    Aristoff, David; Zhu, Lingjiong

    2017-02-01

    We study microcanonical lattice gas models with long range interactions, including power law interactions. We rigorously obtain a variational principle for the entropy. In a one dimensional example, we find a first order phase transition by proving the entropy is non-differentiable along a certain curve.

  14. Lattice gas hydrodynamics in two and three dimensions

    SciTech Connect

    Frisch, U.; d'Humieres, D.; Hasslacher, B.; Lallemand, P.; Pomeau, Y.; Rivet, J.P.

    1986-01-01

    Hydrodynamical phenomena can be simulated by discrete lattice gas models obeing cellular automata rules (U. Frisch, B. Hasslacher, and Y. Pomeau, Phys. Rev. Lett. 56, 1505, (1986); D. d'Humieres, P. Lallemand, and U. Frisch, Europhys. Lett. 2, 291, (1986)). It is here shown for a class of D-dimensional lattice gas models how the macrodynamical (large-scale) equations for the densities of microscopically conserved quantities can be systematically derived from the underlying exact ''microdynamical'' Boolean equations. With suitable restrictions on the crystallographic symmetries of the lattice and after proper limits are taken, various standard fluid dynamical equations are obtained, including the incompressible Navier-Stokes equations in two and three dimensions. The transport coefficients appearing in the macrodynamical equations are obtained using variants of fluctuation-dissipation and Boltzmann formalisms adapted to fully discrete situations.

  15. Lattice gas dynamics under continuous measurement

    NASA Astrophysics Data System (ADS)

    Patil, Yogesh Sharad; Cheung, Hil F. H.; Madjarov, Ivaylo S.; Chen, Huiyao Y.; Vengalattore, Mukund

    2016-05-01

    The act of measurement has a profound consequences quantum systems. While this backaction has so far been discussed as being a limitation on the precision of measurements, it is increasingly being appreciated that measurement backaction is a powerful and versatile means of quantum control. We have previously demonstrated that backaction from position measurement can modify the coherent tunneling rate of a lattice gas through the Quantum Zeno effect. Here, we show how spatially designed measurement landscapes can be used to realize entropy segregation in lattice gases. This presents an alternate path to the longstanding challenge of realizing lattice gases with sufficiently low entropy to access regimes of correlated quantum behavior such as Néel ordered states. This work is supported by the ARO MURI on non-equilibrium dynamics.

  16. Direct measurement of correlation functions in a lattice Lorentz gas

    NASA Technical Reports Server (NTRS)

    Binder, P.-M.; Frenkel, D.

    1990-01-01

    Simulations of a two-dimensional ballistic Lorentz gas on a lattice are reported. A moment-propagation technique allows direct measurements of the velocity correlation function and its moments with low relative errors for all times. The predicted 1/t-sq algebraic tails in the velocity correlation function are observed at all studied scatterer densities, unlike what has been reported for continuous systems. In the square lattice a fast oscillation is observed, consistent with the existence of staggered density modes. For the second-rank tensor correlation function, an extremely slow approach to the expected 1/t exp 3 tail is found.

  17. Commissioning Simulations for the APS Upgrade Lattice

    SciTech Connect

    Sajaev, V.; Borland, M.

    2015-01-01

    A hybrid seven-bend-achromat lattice that features very strong focusing elements and a relatively small vacuum chamber has been proposed for the APS upgrade. Achieving design lattice parameters during commissioning will need to be accomplished quickly in order to minimize dark time for APS users. The paper will describe start-to-end simulation of the machine commissioning beginning from first-turn trajectory correction, progressing to orbit and lattice correction, and culminating in evaluation of the nonlinear performance of the corrected lattice

  18. Comparison of the lattice Boltzmann equation and discrete unified gas-kinetic scheme methods for direct numerical simulation of decaying turbulent flows.

    PubMed

    Wang, Peng; Wang, Lian-Ping; Guo, Zhaoli

    2016-10-01

    The main objective of this work is to perform a detailed comparison of the lattice Boltzmann equation (LBE) and the recently developed discrete unified gas-kinetic scheme (DUGKS) methods for direct numerical simulation (DNS) of the decaying homogeneous isotropic turbulence and the Kida vortex flow in a periodic box. The flow fields and key statistical quantities computed by both methods are compared with those from the pseudospectral method at both low and moderate Reynolds numbers. The results show that the LBE is more accurate and efficient than the DUGKS, but the latter has a superior numerical stability, particularly for high Reynolds number flows. In addition, we conclude that the DUGKS can adequately resolve the flow when the minimum spatial resolution parameter k_{max}η>3, where k_{max} is the maximum resolved wave number and η is the flow Kolmogorov length. This resolution requirement can be contrasted with the requirements of k_{max}η>1 for the pseudospectral method and k_{max}η>2 for the LBE. It should be emphasized that although more validations should be conducted before the DUGKS can be called a viable tool for DNS of turbulent flows, the present work contributes to the overall assessment of the DUGKS, and it provides a basis for further applications of DUGKS in studying the physics of turbulent flows.

  19. Realistic multisite lattice-gas modeling and KMC simulation of catalytic surface reactions: Kinetics and multiscale spatial behavior for CO-oxidation on metal (1 0 0) surfaces

    NASA Astrophysics Data System (ADS)

    Liu, Da-Jiang; Evans, James W.

    2013-12-01

    A realistic molecular-level description of catalytic reactions on single-crystal metal surfaces can be provided by stochastic multisite lattice-gas (msLG) models. This approach has general applicability, although in this report, we will focus on the example of CO-oxidation on the unreconstructed fcc metal (1 0 0) or M(1 0 0) surfaces of common catalyst metals M = Pd, Rh, Pt and Ir (i.e., avoiding regimes where Pt and Ir reconstruct). These models can capture the thermodynamics and kinetics of adsorbed layers for the individual reactants species, such as CO/M(1 0 0) and O/M(1 0 0), as well as the interaction and reaction between different reactant species in mixed adlayers, such as (CO + O)/M(1 0 0). The msLG models allow population of any of hollow, bridge, and top sites. This enables a more flexible and realistic description of adsorption and adlayer ordering, as well as of reaction configurations and configuration-dependent barriers. Adspecies adsorption and interaction energies, as well as barriers for various processes, constitute key model input. The choice of these energies is guided by experimental observations, as well as by extensive Density Functional Theory analysis. Model behavior is assessed via Kinetic Monte Carlo (KMC) simulation. We also address the simulation challenges and theoretical ramifications associated with very rapid diffusion and local equilibration of reactant adspecies such as CO. These msLG models are applied to describe adsorption, ordering, and temperature programmed desorption (TPD) for individual CO/M(1 0 0) and O/M(1 0 0) reactant adlayers. In addition, they are also applied to predict mixed (CO + O)/M(1 0 0) adlayer structure on the nanoscale, the complete bifurcation diagram for reactive steady-states under continuous flow conditions, temperature programmed reaction (TPR) spectra, and titration reactions for the CO-oxidation reaction. Extensive and reasonably successful comparison of model predictions is made with experimental

  20. Gradient Driven Flow: Lattice Gas, Diffusion Equation and Measurement Scales

    DTIC Science & Technology

    2001-01-01

    03-200 1 Journal Article (refereed) 2001 4. TITLE AND SUBTITLE Sa. CONTRACT NUMBER Gradient Driven Flow : Lattice Gas, Diffusion Equation and...time regime, the collective motion exhibits an onset of oscillation. 15. SUBJECT TERMS Diffusion; Fick’s Law; Gradient Driven Flow ; Lattice Gas 16...Form 298 (Rev. 8-98) Prescribed by ANSI Std. Z39.18 20010907 062 Gradient driven flow : lattice gas, diffusion equation and measurement scales R.B

  1. Lattice QCD simulations of the Zc+ channel

    NASA Astrophysics Data System (ADS)

    Prelovsek, Sasa; Lang, C. B.; Leskovec, Luka; Mohler, Daniel

    2016-01-01

    We discuss the lattice QCD simulations that search for the Zc+ with the unconventional quark content c ¯c d ¯u in the channel IG(JPC) = 1+(1+-). The major challenge is due to the two-meson states J /Ψ π , Ψ2 Sπ , Ψ1 Dπ , D D¯*, D *D¯*, ηcρ that are also inevitably present in this channel. The available lattice simulations find expected two-meson eigenstates, but no additional eigenstate as a candidate for Zc+ . This is in a striking contrast to the lattice results in the flavour non-exotic channels, where additional states are found in relation to most of the known resonances and bound states.

  2. Measurement-based quantum lattice gas model of fluid dynamics in 2+1 dimensions.

    PubMed

    Micci, Michael M; Yepez, Jeffrey

    2015-09-01

    Presented are quantum simulation results using a measurement-based quantum lattice gas algorithm for Navier-Stokes fluid dynamics in 2+1 dimensions. Numerical prediction of the kinematic viscosity was measured by the decay rate of an initial sinusoidal flow profile. Due to local quantum entanglement in the quantum lattice gas, the minimum kinematic viscosity in the measurement-based quantum lattice gas is lower than achievable in a classical lattice gas. The numerically predicted viscosities precisely match the theoretical predictions obtained with a mean field approximation. Uniform flow profile with double shear layers, on a 16K×8K lattice, leads to the Kelvin-Helmholtz instability, breaking up the shear layer into pairs of counter-rotating vortices that eventually merge via vortex fusion and dissipate because of the nonzero shear viscosity.

  3. Filter-matrix lattice Boltzmann model for microchannel gas flows.

    PubMed

    Zhuo, Congshan; Zhong, Chengwen

    2013-11-01

    The lattice Boltzmann method has been shown to be successful for microscale gas flows, and it has attracted significant research interest. In this paper, the recently proposed filter-matrix lattice Boltzmann (FMLB) model is first applied to study the microchannel gas flows, in which a Bosanquet-type effective viscosity is used to capture the flow behaviors in the transition regime. A kinetic boundary condition, the combined bounce-back and specular-reflection scheme with the second-order slip scheme, is also designed for the FMLB model. By analyzing a unidirectional flow, the slip velocity and the discrete effects related to the boundary condition are derived within the FMLB model, and a revised scheme is presented to overcome such effects, which have also been validated through numerical simulations. To gain an accurate simulation in a wide range of Knudsen numbers, covering the slip and the entire transition flow regimes, a set of slip coefficients with an introduced fitting function is adopted in the revised second-order slip boundary condition. The periodic and pressure-driven microchannel flows have been investigated by the present model in this study. The numerical results, including the velocity profile and the mass flow rate, as well as the nonlinear pressure distribution along the channel, agree fairly well with the solutions of the linearized Boltzmann equation, the direct simulation Monte Carlo results, the experimental data, and the previous results of the multiple effective relaxation lattice Boltzmann model. Also, the present results of the velocity profile and the mass flow rate show that the present model with the fitting function can yield improved predictions for the microchannel gas flow with higher Knudsen numbers in the transition flow regime.

  4. A (reactive) lattice-gas approach to economic cycles

    NASA Astrophysics Data System (ADS)

    Ausloos, Marcel; Clippe, Paulette; Miśkiewicz, Janusz; Peķalski, Andrzej

    2004-12-01

    A microscopic approach to macroeconomic features is intended. A model for macroeconomic behavior under heterogeneous spatial economic conditions is reviewed. A birth-death lattice gas model taking into account the influence of an economic environment on the fitness and concentration evolution of economic entities is numerically and analytically examined. The reaction-diffusion model can also be mapped onto a high-order logistic map. The role of the selection pressure along various dynamics with entity diffusion on a square symmetry lattice has been studied by Monte-Carlo simulation. The model leads to a sort of phase transition for the fitness gap as a function of the selection pressure and to cycles. The control parameter is a (scalar) “business plan”. The business plan(s) allows for spin-offs or merging and enterprise survival evolution law(s), whence bifurcations, cycles and chaotic behavior.

  5. Lattice-Boltzmann-based Simulations of Diffusiophoresis

    NASA Astrophysics Data System (ADS)

    Castigliego, Joshua; Kreft Pearce, Jennifer

    We present results from a lattice-Boltzmann-base Brownian Dynamics simulation on diffusiophoresis and the separation of particles within the system. A gradient in viscosity that simulates a concentration gradient in a dissolved polymer allows us to separate various types of particles by their deformability. As seen in previous experiments, simulated particles that have a higher deformability react differently to the polymer matrix than those with a lower deformability. Therefore, the particles can be separated from each other. This simulation, in particular, was intended to model an oceanic system where the particles of interest were zooplankton, phytoplankton and microplastics. The separation of plankton from the microplastics was achieved.

  6. Dynamic lattice-gas model of underpotential deposition

    NASA Astrophysics Data System (ADS)

    Brown, Gregory; Rikvold, Per Arne; Novotny, M. A.; Wieckowski, Andrzej

    1998-03-01

    Underpotential deposition (UPD) is the process by which a monolayer or less of one metal is adsorbed onto the surface of another at electrode potentials more positive than those at which bulk deposition occurs. For particular combinations of metals, lattice-gas models have been formulated and studied using both analytical and numerical techniques. Dynamic Monte Carlo simulations of a lattice-gas model of UPD of copper onto Au(111) in the presence of sulfuric acid are presented. The simulations include adsorption, desorption, and lateral diffusion and span timescales from 10-9 to 10^1 s. The results reproduce the strong asymmetry seen in experimental current profiles that occur after a sudden potential change.(M. H. Hölzle, et al.), J. Electroanal. Chem. \\underbar371, 101 (1994). The simulation technique can also be used to understand features in cyclic-voltammetry profiles, where the applied potential is changed continuously.

  7. Long-Range Lattice-Gas Algorithm

    DTIC Science & Technology

    2007-11-02

    lattice-gases, and therefore inherits exact computabil- ity on a discrete spacetime lattice. Our contribution is the use of nonlocal interactions that...gases, and therefore inherits exact computability on a discrete spacetime lattice. Our contribution is the use of nonlocal interactions that allow us to

  8. Theory of multicolor lattice gas - A cellular automaton Poisson solver

    NASA Technical Reports Server (NTRS)

    Chen, H.; Matthaeus, W. H.; Klein, L. W.

    1990-01-01

    The present class of models for cellular automata involving a quiescent hydrodynamic lattice gas with multiple-valued passive labels termed 'colors', the lattice collisions change individual particle colors while preserving net color. The rigorous proofs of the multicolor lattice gases' essential features are rendered more tractable by an equivalent subparticle representation in which the color is represented by underlying two-state 'spins'. Schemes for the introduction of Dirichlet and Neumann boundary conditions are described, and two illustrative numerical test cases are used to verify the theory. The lattice gas model is equivalent to a Poisson equation solution.

  9. Euclidean lattice simulation for dynamical supersymmetry breaking

    SciTech Connect

    Kanamori, Issaku; Suzuki, Hiroshi; Sugino, Fumihiko

    2008-05-01

    The global supersymmetry is spontaneously broken if and only if the ground-state energy is strictly positive. We propose to use this fact to observe the spontaneous supersymmetry breaking in Euclidean lattice simulations. For lattice formulations that possess a manifest fermionic symmetry, there exists a natural choice of a Hamiltonian operator that is consistent with a topological property of the Witten index. We confirm validity of our idea in models of the supersymmetric quantum mechanics. We then examine a possibility of a dynamical supersymmetry breaking in the two-dimensional N=(2,2) super Yang-Mills theory with the gauge group SU(2), for which the Witten index is unknown. Differently from a recent conjectural claim, our numerical result tempts us to conclude that supersymmetry is not spontaneously broken in this system.

  10. Dynamic behavior of multirobot systems using lattice gas automata

    NASA Astrophysics Data System (ADS)

    Stantz, Keith M.; Cameron, Stewart M.; Robinett, Rush D., III; Trahan, Michael W.; Wagner, John S.

    1999-07-01

    Recent attention has been given to the deployment of an adaptable sensor array realized by multi-robotic systems (or swarms). Our group has been studying the collective, autonomous behavior of these such systems and their applications in the area of remote-sensing and emerging threats. To accomplish such tasks, an interdisciplinary research effort at Sandia National Laboratories are conducting tests in the fields of sensor technology, robotics, and multi- agents architectures. Our goal is to coordinate a constellation of point sensors using unmanned robotic vehicles (e.g., RATLERs, Robotic All-Terrain Lunar Exploration Rover- class vehicles) that optimizes spatial coverage and multivariate signal analysis. An overall design methodology evolves complex collective behaviors realized through local interaction (kinetic) physics and artificial intelligence. Learning objectives incorporate real-time operational responses to environmental changes. This paper focuses on our recent work understanding the dynamics of many-body systems according to the physics-based hydrodynamic model of lattice gas automata. Three design features are investigated. One, for single-speed robots, a hexagonal nearest-neighbor interaction topology is necessary to preserve standard hydrodynamic flow. Two, adaptability, defined by the swarm's rate of deformation, can be controlled through the hydrodynamic viscosity term, which, in turn, is defined by the local robotic interaction rules. Three, due to the inherent nonlinearity of the dynamical equations describing large ensembles, stability criteria ensuring convergence to equilibrium states is developed by scaling information flow rates relative to a swarm's hydrodynamic flow rate. An initial test case simulates a swarm of twenty-five robots maneuvering past an obstacle while following a moving target. A genetic algorithm optimizes applied nearest-neighbor forces in each of five spatial regions distributed over the simulation domain. Armed with

  11. Modified Lattice Boltzmann method for compressible fluid simulations

    SciTech Connect

    Hinton, F. L.; Rosenbluth, M. N.; Wong, S. K.; Lin-Liu, Y. R.; Miller, R. L.

    2001-06-01

    A modified lattice Boltzmann algorithm is shown to have much better stability to growing temperature perturbations, when compared with the standard lattice Boltzmann algorithm. The damping rates of long-wavelength waves, which determine stability, are derived using a collisional equilibrium distribution function which has the property that the Euler equations are obtained exactly in the limit of zero time step. Using this equilibrium distribution function, we show that our algorithm has inherent positive hyperviscosity and hyperdiffusivity, for very small values of viscosity and thermal diffusivity, which are lacking in the standard algorithm. Short-wavelength modes are shown to be stable for temperatures greater than a lower limit. Results from a computer code are used to compare these algorithms, and to confirm the damping rate predictions made analytically. Finite amplitude sound waves in the simulated fluid steepen, as expected from gas dynamic theory.

  12. Simulations of lattice animals and trees

    NASA Astrophysics Data System (ADS)

    Hsu, Hsiao-Ping; Nadler, Walter; Grassberger, Peter

    2005-01-01

    The scaling behaviour of randomly branched polymers in a good solvent is studied in two to nine dimensions, using as microscopic models lattice animals and lattice trees on simple hypercubic lattices. As a stochastic sampling method we use a biased sequential sampling algorithm with re-sampling, similar to the pruned-enriched Rosenbluth method (PERM) used extensively for linear polymers. Essentially we start simulating percolation clusters (either site or bond), re-weigh them according to the animal (tree) ensemble, and prune or branch the further growth according to a heuristic fitness function. In contrast to previous applications of PERM, this fitness function is not the weight with which the actual configuration would contribute to the partition sum, but is closely related to it. We obtain high statistics of animals with up to several thousand sites in all dimension 2 <= d <= 9. In addition to the partition sum (number of different animals) we estimate gyration radii and numbers of perimeter sites. In all dimensions we verify the Parisi-Sourlas prediction, and we verify all exactly known critical exponents in dimensions 2, 3, 4 and >=8. In addition, we present the hitherto most precise estimates for growth constants in d >= 3. For clusters with one site attached to an attractive surface, we verify for d >= 3 the superuniversality of the cross-over exponent phgr at the adsorption transition predicted by Janssen and Lyssy, but not for d = 2. There, we find phgr = 0.480(4) instead of the conjectured phgr = 1/2. Finally, we discuss the collapse of animals and trees, arguing that our present version of the algorithm is also efficient for some of the models studied in this context, but showing that it is not very efficient for the 'classical' model for collapsing animals.

  13. One-dimensional lattices topologically equivalent to two-dimensional lattices within the context of the lattice gas model, III. The hexagonal lattice

    NASA Astrophysics Data System (ADS)

    Costanza, E. F.; Costanza, G.

    2017-02-01

    Continuum partial differential equations are obtained from a set of discrete stochastic evolution equations of both non-Markovian and Markovian processes and applied to the diffusion within the context of the lattice gas model. A procedure allowing to construct one-dimensional lattices that are topologically equivalent to two-dimensional lattices is described in detail in the case of a hexagonal lattice which has the particular feature that need four types of dynamical variables. This example shows additional features to the general procedure and some extensions are also suggested in order to provide a wider insight in the present approach.

  14. One-dimensional lattices topologically equivalent to two-dimensional lattices within the context of the lattice gas model. II The triangular lattice

    NASA Astrophysics Data System (ADS)

    Costanza, E. F.; Costanza, G.

    2016-12-01

    Continuum partial differential equations are obtained from a set of discrete stochastic evolution equations of both non-Markovian and Markovian processes and applied to the diffusion within the context of the lattice gas model. A procedure allowing to construct one-dimensional lattices that are topologically equivalent to two-dimensional lattices is described in detail in the case of a triangular lattice. This example shows the general features that possess the procedure and extensions are also suggested in order to provide a wider insight in the present approach.

  15. Lattice Boltzmann simulations of lymphatic pumping

    NASA Astrophysics Data System (ADS)

    Kunert, Christian; Padera, Tim P.; Munn, Lance L.

    2012-02-01

    Lymphatic flow plays an important role in the progress of many diseases, including lymphedema and metastasis. However lymphatic pumping and flow is poorly understood. Here, we present a computer model that is based on biological observations of lymphatic pumping. Fluid flow is simulated by a D2Q9 lattice Boltzmann model. The boundary of the vessels moves according to shear-induced nitric oxide production, and wall motion transfers momentum to the fluid to induce flow. Because the model only includes local properties, it can be highly parallelized. In our case we utilize graphic processors (GPU) to achieve high performance computation. We show that the model provides stable pumping over a wide range of parameter values, with optimum flow achieved in the biological ranges. Furthermore, we investigate the efficiency by analyzing the flow rate and pumping frequency in order to compare the behavior of the model with existing in vivo data.

  16. Flow of Gas Through Turbine Lattices

    NASA Technical Reports Server (NTRS)

    Deich, M E

    1956-01-01

    This report is concerned with fluid mechanics of two-dimensional cascades, particularly turbine cascades. Methods of solving the incompressible ideal flow in cascades are presented. The causes and the order of magnitude of the two-dimensional losses at subsonic velocities are discussed. Methods are presented for estimating the flow and losses at high subsonic velocities. Transonic and supersonic flows in lattices are then analyzed. Some three-dimensional features of the flow in turbines are noted.

  17. Transport of a lattice gas under continuous measurement

    NASA Astrophysics Data System (ADS)

    Cheung, Hil F. H.; Patil, Yogesh Sharad; Madjarov, Ivaylo S.; Chen, Huiyao Y.; Vengalattore, Mukund

    2016-05-01

    The act of measurement has a profound consequence on a quantum system. While this backaction has hitherto been discussed as a limitation to the precision of measurements, it is increasingly being appreciated that measurement backaction is a powerful means of quantum control. We have previously demonstrated that backaction from position measurement can modify the coherent tunneling rate of a lattice gas through the Quantum Zeno effect. By suitably designing measurement landscapes we can control the transport properties of the lattice gas. We describe a quantitative study of lattice gas dynamics under continuous quantum measurement in the context of a quantum to classical transition where the atom dynamics goes from a quantum walk at low measurement strengths to classical diffusion at high measurement strengths. We further discuss the prospect of using disorder measurement landscapes to realize a new form of Anderson localization. This work is supported by the ARO MURI on non-equilibrium dynamics.

  18. Simulation of Ultrasonic-driven Gas Separations

    SciTech Connect

    Rector, David R.; Greenwood, Margaret S.; Ahmed, Salahuddin; Doctor, Steven R.; Posakony, Gerald J.; Stenkamp, Victoria S.

    2007-06-01

    The separation of components in a gas mixture is important for a wide range of applications. One method for achieving this separation is by passing a traveling acoustic wave through the gas mixture, which creates a flux of the lighter components away from the transducer. A series of simulation were performed to assess the effectiveness of this method for separating a binary mixture of argon and helium using the lattice kinetics method. The energy transport equation was modified to account for adiabatic expansion and compression. The species transport equation was modified to include a barodiffusion term. Simulations were performed on two different scales; detailed acoustic wave simulations to determine the net component flux as a function of local concentration, pressure, etc., and device scale simulations to predict the gas composition as a function of time inside a gas separation cylinder. The method is first validated using data from literature and then applied to mixtures of argon and helium. Results are presented and discussed.

  19. Lattice Boltzmann Method for Spacecraft Propellant Slosh Simulation

    NASA Technical Reports Server (NTRS)

    Orr, Jeb S.; Powers, Joseph F.; Yang, Hong Q.

    2015-01-01

    A scalable computational approach to the simulation of propellant tank sloshing dynamics in microgravity is presented. In this work, we use the lattice Boltzmann equation (LBE) to approximate the behavior of two-phase, single-component isothermal flows at very low Bond numbers. Through the use of a non-ideal gas equation of state and a modified multiple relaxation time (MRT) collision operator, the proposed method can simulate thermodynamically consistent phase transitions at temperatures and density ratios consistent with typical spacecraft cryogenic propellants, for example, liquid oxygen. Determination of the tank forces and moments relies upon the global momentum conservation of the fluid domain, and a parametric wall wetting model allows tuning of the free surface contact angle. Development of the interface is implicit and no interface tracking approach is required. Numerical examples illustrate the method's application to predicting bulk fluid motion including lateral propellant slosh in low-g conditions.

  20. Lattice Boltzmann Method for Spacecraft Propellant Slosh Simulation

    NASA Technical Reports Server (NTRS)

    Orr, Jeb S.; Powers, Joseph F.; Yang, Hong Q

    2015-01-01

    A scalable computational approach to the simulation of propellant tank sloshing dynamics in microgravity is presented. In this work, we use the lattice Boltzmann equation (LBE) to approximate the behavior of two-phase, single-component isothermal flows at very low Bond numbers. Through the use of a non-ideal gas equation of state and a modified multiple relaxation time (MRT) collision operator, the proposed method can simulate thermodynamically consistent phase transitions at temperatures and density ratios consistent with typical spacecraft cryogenic propellants, for example, liquid oxygen. Determination of the tank forces and moments is based upon a novel approach that relies on the global momentum conservation of the closed fluid domain, and a parametric wall wetting model allows tuning of the free surface contact angle. Development of the interface is implicit and no interface tracking approach is required. A numerical example illustrates the method's application to prediction of bulk fluid behavior during a spacecraft ullage settling maneuver.

  1. Thermodynamics of a lattice gas with linear attractive potential

    SciTech Connect

    Pirjol, Dan; Schat, Carlos

    2015-01-15

    We study the equilibrium thermodynamics of a one-dimensional lattice gas with interaction V(|i−j|)=−1/(μn) (ξ−1/n |i−j|) given by the superposition of a universal attractive interaction with strength −1/(μn) ξ<0, and a linear attractive potential 1/(μn{sup 2}) |i−j|. The interaction is rescaled with the lattice size n, such that the thermodynamical limit n → ∞ is well-behaved. The thermodynamical properties of the system can be found exactly, both for a finite size lattice and in the thermodynamical limit n → ∞. The lattice gas can be mapped to a system of non-interacting bosons which are placed on known energy levels. The exact solution shows that the system has a liquid-gas phase transition for ξ > 0. In the large temperature limit T ≫ T{sub 0}(ρ) = ρ{sup 2}/(4μ) with ρ the density, the system becomes spatially homogeneous, and the equation of state is given to a good approximation by a lattice version of the van der Waals equation, with critical temperature T{sub c}{sup (vdW)}=1/(12μ) (3ξ−1)

  2. Enantiomeric phase separation in a lattice gas model: Guggenheim approximation

    NASA Astrophysics Data System (ADS)

    Huckaby, Dale A.; Shinmi, Masato; Ausloos, Marcel; Clippe, Paulette

    1986-05-01

    We consider a lattice gas in which the two enantiomeric forms of a tetrahedral molecule, consisting of a central carbon atom bonded to four different groups A, B, G, and H, are adsorbed onto a triangular lattice, such that the carbon atom is above a lattice site, the three bonds to A, B, and G point toward neighboring lattice sites, and the bond to H points perpendicular to and away from the plane of the lattice. For a certain choice of intermolecular interactions, such as may exist between the zwitterion forms of an amino acid, the phase diagram was investigated using a Guggenheim approximation with two order parameters. Enantiomeric phase separation into two symmetric condensed phases occurs at low temperatures. These condensed phases become a single racemic condensed phase at a critical line, and they are in equilibrium with a racemic gas phase along a line of triple points. These two lines coincide at a critical endpoint. The racemic condensed and gas phases are in equilibrium along a two phase coexistence line which begins at the critical endpoint and ends at a critical point. No tricritical point was found in the model for the special choice of interactions studied.

  3. High-density equation of state for a lattice gas.

    PubMed

    Ushcats, M V

    2015-05-01

    For the lattice gas models of arbitrary geometry and dimensions with absolute repulsion between particles at zero distance (a hard core identical to a single lattice site) and arbitrary repulsion or attraction at other distances, the "hole-particle" symmetry of the system potential energy has been stated and an equation of state has been derived on the basis of the classical Gibbs statistics. The equation is completely analogous to the well-known virial equation of state, except that it is more accurate at high-density states, while the virial equation has the low-density limitation. Both equations contain the common set of the so-called irreducible integrals, related to the corresponding virial coefficients, and can be used together to describe the behavior of a lattice gas in a wide range of densities.

  4. Lattice Monte Carlo simulations of polymer melts

    NASA Astrophysics Data System (ADS)

    Hsu, Hsiao-Ping

    2014-12-01

    We use Monte Carlo simulations to study polymer melts consisting of fully flexible and moderately stiff chains in the bond fluctuation model at a volume fraction 0.5. In order to reduce the local density fluctuations, we test a pre-packing process for the preparation of the initial configurations of the polymer melts, before the excluded volume interaction is switched on completely. This process leads to a significantly faster decrease of the number of overlapping monomers on the lattice. This is useful for simulating very large systems, where the statistical properties of the model with a marginally incomplete elimination of excluded volume violations are the same as those of the model with strictly excluded volume. We find that the internal mean square end-to-end distance for moderately stiff chains in a melt can be very well described by a freely rotating chain model with a precise estimate of the bond-bond orientational correlation between two successive bond vectors in equilibrium. The plot of the probability distributions of the reduced end-to-end distance of chains of different stiffness also shows that the data collapse is excellent and described very well by the Gaussian distribution for ideal chains. However, while our results confirm the systematic deviations between Gaussian statistics for the chain structure factor Sc(q) [minimum in the Kratky-plot] found by Wittmer et al. [EPL 77, 56003 (2007)] for fully flexible chains in a melt, we show that for the available chain length these deviations are no longer visible, when the chain stiffness is included. The mean square bond length and the compressibility estimated from collective structure factors depend slightly on the stiffness of the chains.

  5. Dynamics of a lattice gas system of three species

    NASA Astrophysics Data System (ADS)

    Wang, Yuanshi; Wu, Hong; Liang, Junhao

    2016-10-01

    This paper considers a mutualism system of three species in which each species provides resource for the next one in a one-directional loop, while there exists spatial competition among them. The system is characterized by a lattice gas model and the cases of obligate mutualisms, obligate-facultative mutualisms and facultative mutualisms are considered. Using dynamical systems theory, it is shown that (i) the mutualisms can lead to coexistence of species; (ii) A weak mutualism or an extremely strong mutualism will result in extinction of species, while even the superior facultative species will be driven into extinction by its over-strong mutualism on the next one; (iii) Initial population density plays a role in the coexistence of species. It is also shown that when there exists weak mutualism, an obligate species can survive by providing more benefit to the next one, and the inferior facultative species will not be driven into extinction if it can strengthen its mutualism on the next species. Moreover, Hopf bifurcation, saddle-node bifurcation and bifurcation of heteroclinic cycles are shown in the system. Projection method is extended to exhibit bistability in the three-dimensional model: when saddle-node bifurcation occurs, stable manifold of the saddle-node point divides intR+3 into two basins of attraction of two equilibria. Furthermore, Lyapunov method is applied to exhibit unstability of heteroclinic cycles. Numerical simulations confirm and extend our results.

  6. Multiple phase transitions in extended hard-core lattice gas models in two dimensions.

    PubMed

    Nath, Trisha; Rajesh, R

    2014-07-01

    We study the k-NN hard-core lattice gas model in which the first k next-nearest-neighbor sites of a particle are excluded from occupation by other particles on a two-dimensional square lattice. This model is the lattice version of the hard-disk system with increasing k corresponding to decreasing lattice spacing. While the hard-disk system is known to undergo a two-step freezing process with increasing density, the lattice model has been known to show only one transition. Here, based on Monte Carlo simulations and high-density expansions of the free energy and density, we argue that for k = 4,10,11,14,⋯, the lattice model undergoes multiple transitions with increasing density. Using Monte Carlo simulations, we confirm the same for k = 4,...,11. This, in turn, resolves an existing puzzle as to why the 4-NN model has a continuous transition against the expectation of a first-order transition.

  7. Bulk properties of QCD matter from lattice simulations

    NASA Astrophysics Data System (ADS)

    Ratti, Claudia

    2017-01-01

    A review of the most recent results on QCD thermodynamics, obtained from lattice simulations, is presented. Particular focus is devoted to fluctuations of conserved charges and to their comparison with the experimental results from RHIC Beam Energy Scan.

  8. Dynamics of capillary condensation in lattice gas models of confined fluids: a comparison of dynamic mean field theory with dynamic Monte Carlo simulations.

    PubMed

    Edison, John R; Monson, Peter A

    2013-06-21

    This article addresses the accuracy of a dynamic mean field theory (DMFT) for fluids in porous materials [P. A. Monson, J. Chem. Phys. 128, 084701 (2008)]. The theory is used to study the relaxation processes of fluids in pores driven by step changes made to a bulk reservoir in contact with the pore. We compare the results of the DMFT to those obtained by averaging over large numbers of dynamic Monte Carlo (DMC) simulation trajectories. The problem chosen for comparison is capillary condensation in slit pores, driven by step changes in the chemical potential in the bulk reservoir and involving a nucleation process via the formation of a liquid bridge. The principal difference between the DMFT results and DMC is the replacement of a distribution of nucleation times and location along the pore for the formation of liquid bridges by a single time and location. DMFT is seen to yield an otherwise qualitatively accurate description of the dynamic behavior.

  9. Residual entropy and waterlike anomalies in the repulsive one dimensional lattice gas

    SciTech Connect

    Silva, Fernando Barbosa V. da; Oliveira, Fernando Albuquerque; Barbosa, Marco Aurélio A.

    2015-04-14

    The thermodynamics and kinetics of the one dimensional lattice gas with repulsive interaction are investigated using transfer matrix technique and Monte Carlo simulations. This simple model is shown to exhibit waterlike anomalies in density, thermal expansion coefficient, and self-diffusion. An unified description for the thermodynamic anomalies in this model is achieved based on the ground state residual entropy which appears in the model due to mixing entropy in a ground state phase transition.

  10. Dynamics of capillary condensation in lattice gas models of confined fluids: A comparison of dynamic mean field theory with dynamic Monte Carlo simulations

    NASA Astrophysics Data System (ADS)

    Edison, John R.; Monson, Peter A.

    2013-06-01

    This article addresses the accuracy of a dynamic mean field theory (DMFT) for fluids in porous materials [P. A. Monson, J. Chem. Phys. 128, 084701 (2008)], 10.1063/1.2837287. The theory is used to study the relaxation processes of fluids in pores driven by step changes made to a bulk reservoir in contact with the pore. We compare the results of the DMFT to those obtained by averaging over large numbers of dynamic Monte Carlo (DMC) simulation trajectories. The problem chosen for comparison is capillary condensation in slit pores, driven by step changes in the chemical potential in the bulk reservoir and involving a nucleation process via the formation of a liquid bridge. The principal difference between the DMFT results and DMC is the replacement of a distribution of nucleation times and location along the pore for the formation of liquid bridges by a single time and location. DMFT is seen to yield an otherwise qualitatively accurate description of the dynamic behavior.

  11. Lattice Boltzmann model for simulation of magnetohydrodynamics

    NASA Technical Reports Server (NTRS)

    Chen, Shiyi; Chen, Hudong; Martinez, Daniel; Matthaeus, William

    1991-01-01

    A numerical method, based on a discrete Boltzmann equation, is presented for solving the equations of magnetohydrodynamics (MHD). The algorithm provides advantages similar to the cellular automaton method in that it is local and easily adapted to parallel computing environments. Because of much lower noise levels and less stringent requirements on lattice size, the method appears to be more competitive with traditional solution methods. Examples show that the model accurately reproduces both linear and nonlinear MHD phenomena.

  12. Simulations to study the static polarization limit for RHIC lattice

    NASA Astrophysics Data System (ADS)

    Duan, Zhe; Qin, Qing

    2016-01-01

    A study of spin dynamics based on simulations with the Polymorphic Tracking Code (PTC) is reported, exploring the dependence of the static polarization limit on various beam parameters and lattice settings for a practical RHIC lattice. It is shown that the behavior of the static polarization limit is dominantly affected by the vertical motion, while the effect of beam-beam interaction is small. In addition, the “nonresonant beam polarization” observed and studied in the lattice-independent model is also observed in this lattice-dependent model. Therefore, this simulation study gives insights of polarization evolution at fixed beam energies, that are not available in simple spin tracking. Supported by the U.S. Department of Energy (DE-AC02-98CH10886), Hundred-Talent Program (Chinese Academy of Sciences), and National Natural Science Foundation of China (11105164)

  13. Slow relaxation and aging kinetics for the driven lattice gas.

    PubMed

    Daquila, George L; Täuber, Uwe C

    2011-05-01

    We numerically investigate the long-time behavior of the density-density autocorrelation function in driven lattice gases with particle exclusion and periodic boundary conditions in one, two, and three dimensions using precise Monte Carlo simulations. In the one-dimensional asymmetric exclusion process on a ring with half the lattice sites occupied, we find that correlations induce extremely slow relaxation to the asymptotic power law decay. We compare the crossover functions obtained from our simulations with various analytic results in the literature and analyze the characteristic oscillations that occur in finite systems away from half-filling. As expected, in three dimensions correlations are weak and consequently the mean-field description is adequate. We also investigate the relaxation toward the nonequilibrium steady state in the two-time density-density autocorrelations, starting from strongly correlated initial conditions. We obtain simple aging scaling behavior in one, two, and three dimensions, with the expected power laws.

  14. Robust thermal boundary conditions applicable to a wall along which temperature varies in lattice-gas cellular automata.

    PubMed

    Shim, Jae Wan; Gatignol, Renée

    2010-04-01

    We show that the heat exchange between fluid particles and boundary walls can be achieved by controlling the velocity change rate following the particles' collision with a wall in discrete kinetic theory, such as the lattice-gas cellular automata and the lattice Boltzmann method. We derive a relation between the velocity change rate and temperature so that we can control the velocity change rate according to a given temperature boundary condition. This relation enables us to deal with the thermal boundary whose temperature varies along a wall in contrast to the previous works of the lattice-gas cellular automata. In addition, we present simulation results to compare our method to the existing and give an example in a microchannel with a high temperature gradient boundary condition by the lattice-gas cellular automata.

  15. COMMENT: Comment on 'Transverse fluctuations in the driven lattice gas'

    NASA Astrophysics Data System (ADS)

    Albano, Ezequiel V.

    2004-08-01

    Extensive simulation results of the transverse fluctuations in two driven lattice gases, the classical one with current and a modified version without current, are in agreement with the field theory proposed by Garrido et al (GSM). Based on the facts that results from both models are indistinguishable and they obey excellent scaling only by using GSM exponents, I concluded that the conclusions of the recent letter by Caracciolo et al are flawed.

  16. Microscopic reversibility and macroscopic irreversibility: A lattice gas model

    NASA Astrophysics Data System (ADS)

    Pérez-Cárdenas, Fernando C.; Resca, Lorenzo; Pegg, Ian L.

    2016-09-01

    We present coarse-grained descriptions and computations of the time evolution of a lattice gas system of indistinguishable particles, whose microscopic laws of motion are exactly reversible, in order to investigate how or what kind of macroscopically irreversible behavior may eventually arise. With increasing coarse-graining and number of particles, relative fluctuations of entropy rapidly decrease and apparently irreversible behavior unfolds. Although that behavior becomes typical in those limits and within a certain range, it is never absolutely irreversible for any individual system with specific initial conditions. Irreversible behavior may arise in various ways. We illustrate one possibility by replacing detailed integer occupation numbers at lattice sites with particle probability densities that evolve diffusively.

  17. History dependent quantum random walks as quantum lattice gas automata

    SciTech Connect

    Shakeel, Asif E-mail: dmeyer@math.ucsd.edu Love, Peter J. E-mail: dmeyer@math.ucsd.edu; Meyer, David A. E-mail: dmeyer@math.ucsd.edu

    2014-12-15

    Quantum Random Walks (QRW) were first defined as one-particle sectors of Quantum Lattice Gas Automata (QLGA). Recently, they have been generalized to include history dependence, either on previous coin (internal, i.e., spin or velocity) states or on previous position states. These models have the goal of studying the transition to classicality, or more generally, changes in the performance of quantum walks in algorithmic applications. We show that several history dependent QRW can be identified as one-particle sectors of QLGA. This provides a unifying conceptual framework for these models in which the extra degrees of freedom required to store the history information arise naturally as geometrical degrees of freedom on the lattice.

  18. Lattice gas automata for flow and transport in geochemical systems

    SciTech Connect

    Janecky, D.R.; Chen, S.; Dawson, S.; Eggert, K.C.; Travis, B.J.

    1992-01-01

    Lattice gas automata models are described, which couple solute transport with chemical reactions at mineral surfaces within pore networks. Diffusion in a box calculations are illustrated, which compare directly with Fickian diffusion. Chemical reactions at solid surfaces, including precipitation/dissolution, sorption, and catalytic reaction, can be examined with the model because hydrodynamic transport, solute diffusion and mineral surface processes are all treated explicitly. The simplicity and flexibility of the approach provides the ability to study the interrelationship between fluid flow and chemical reactions in porous materials, at a level of complexity that has not previously been computationally possible.

  19. Lattice gas automata for flow and transport in geochemical systems

    SciTech Connect

    Janecky, D.R.; Chen, S.; Dawson, S.; Eggert, K.C.; Travis, B.J.

    1992-05-01

    Lattice gas automata models are described, which couple solute transport with chemical reactions at mineral surfaces within pore networks. Diffusion in a box calculations are illustrated, which compare directly with Fickian diffusion. Chemical reactions at solid surfaces, including precipitation/dissolution, sorption, and catalytic reaction, can be examined with the model because hydrodynamic transport, solute diffusion and mineral surface processes are all treated explicitly. The simplicity and flexibility of the approach provides the ability to study the interrelationship between fluid flow and chemical reactions in porous materials, at a level of complexity that has not previously been computationally possible.

  20. Quest for More Information from Lattice QCD Simulations

    NASA Astrophysics Data System (ADS)

    de Forcrand, P.; García Pérez, M.; Hashimoto, T.; Hioki, S.; Matsufuru, H.; Miyamura, O.; Umeda, T.; Nakamura, A.; Stamatescu, I.-O.; Tago, Y.; Takaishi, T.

    Lattice QCD is one of the most powerful tools to study the non-perturbative nature of the strong interaction. Although much information has been obtained so far to understand QCD, the computational cost becomes higher and higher as we calculate on finer lattices; simulations near the continuum are still far beyond. We report the progress on (1) renormalization group (RG) improved actions and (2) anisotropic lattice, which QCD-TARO group has developed and studied in order to get more information from the simulations on the present computers. RG improved actions were proposed and studied by Wilson and Iwasaki to remove discretization effects for long distance observables. We have studied 1× 1 + 1× 2 type actions, which includes Wilson, Symanzik and Iwasaki ones, by the strong and weak coupling expansions and Monte Carlo RG method. We have calculated RG flow and obtained a new effective β-function. Anisotropic lattice, where the temporal lattice spacing is smaller than that along the spatial one, makes us possible to perform finer resolution measurements in the temporal direction. This is especially useful at the finite temperature, where the temporal lattice size is limited. We have calculated meson pole and screening masses. We have found they behave in a different manner as a function of T.

  1. Meshless lattice Boltzmann method for the simulation of fluid flows.

    PubMed

    Musavi, S Hossein; Ashrafizaadeh, Mahmud

    2015-02-01

    A meshless lattice Boltzmann numerical method is proposed. The collision and streaming operators of the lattice Boltzmann equation are separated, as in the usual lattice Boltzmann models. While the purely local collision equation remains the same, we rewrite the streaming equation as a pure advection equation and discretize the resulting partial differential equation using the Lax-Wendroff scheme in time and the meshless local Petrov-Galerkin scheme based on augmented radial basis functions in space. The meshless feature of the proposed method makes it a more powerful lattice Boltzmann solver, especially for cases in which using meshes introduces significant numerical errors into the solution, or when improving the mesh quality is a complex and time-consuming process. Three well-known benchmark fluid flow problems, namely the plane Couette flow, the circular Couette flow, and the impulsively started cylinder flow, are simulated for the validation of the proposed method. Excellent agreement with analytical solutions or with previous experimental and numerical results in the literature is observed in all the simulations. Although the computational resources required for the meshless method per node are higher compared to that of the standard lattice Boltzmann method, it is shown that for cases in which the total number of nodes is significantly reduced, the present method actually outperforms the standard lattice Boltzmann method.

  2. Simulation of gaseous diffusion in partially saturated porous media under variable gravity with lattice Boltzmann methods

    NASA Technical Reports Server (NTRS)

    Chau, Jessica Furrer; Or, Dani; Sukop, Michael C.; Steinberg, S. L. (Principal Investigator)

    2005-01-01

    Liquid distributions in unsaturated porous media under different gravitational accelerations and corresponding macroscopic gaseous diffusion coefficients were investigated to enhance understanding of plant growth conditions in microgravity. We used a single-component, multiphase lattice Boltzmann code to simulate liquid configurations in two-dimensional porous media at varying water contents for different gravity conditions and measured gas diffusion through the media using a multicomponent lattice Boltzmann code. The relative diffusion coefficients (D rel) for simulations with and without gravity as functions of air-filled porosity were in good agreement with measured data and established models. We found significant differences in liquid configuration in porous media, leading to reductions in D rel of up to 25% under zero gravity. The study highlights potential applications of the lattice Boltzmann method for rapid and cost-effective evaluation of alternative plant growth media designs under variable gravity.

  3. Simulation of gaseous diffusion in partially saturated porous media under variable gravity with lattice Boltzmann methods

    NASA Astrophysics Data System (ADS)

    Chau, Jessica Furrer; Or, Dani; Sukop, Michael C.

    2005-08-01

    Liquid distributions in unsaturated porous media under different gravitational accelerations and corresponding macroscopic gaseous diffusion coefficients were investigated to enhance understanding of plant growth conditions in microgravity. We used a single-component, multiphase lattice Boltzmann code to simulate liquid configurations in two-dimensional porous media at varying water contents for different gravity conditions and measured gas diffusion through the media using a multicomponent lattice Boltzmann code. The relative diffusion coefficients (Drel) for simulations with and without gravity as functions of air-filled porosity were in good agreement with measured data and established models. We found significant differences in liquid configuration in porous media, leading to reductions in Drel of up to 25% under zero gravity. The study highlights potential applications of the lattice Boltzmann method for rapid and cost-effective evaluation of alternative plant growth media designs under variable gravity.

  4. Study of Gas Flow Characteristics in Tight Porous Media with a Microscale Lattice Boltzmann Model

    NASA Astrophysics Data System (ADS)

    Zhao, Jianlin; Yao, Jun; Zhang, Min; Zhang, Lei; Yang, Yongfei; Sun, Hai; An, Senyou; Li, Aifen

    2016-09-01

    To investigate the gas flow characteristics in tight porous media, a microscale lattice Boltzmann (LB) model with the regularization procedure is firstly adopted to simulate gas flow in three-dimensional (3D) digital rocks. A shale digital rock and a sandstone digital rock are reconstructed to study the effects of pressure, temperature and pore size on microscale gas flow. The simulation results show that because of the microscale effect in tight porous media, the apparent permeability is always higher than the intrinsic permeability, and with the decrease of pressure or pore size, or with the increase of temperature, the difference between apparent permeability and intrinsic permeability increases. In addition, the Knudsen numbers under different conditions are calculated and the results show that gas flow characteristics in the digital rocks under different Knudsen numbers are quite different. With the increase of Knudsen number, gas flow in the digital rocks becomes more uniform and the effect of heterogeneity of the porous media on gas flow decreases. Finally, two commonly used apparent permeability calculation models are evaluated by the simulation results and the Klinkenberg model shows better accuracy. In addition, a better proportionality factor in Klinkenberg model is proposed according to the simulation results.

  5. Study of Gas Flow Characteristics in Tight Porous Media with a Microscale Lattice Boltzmann Model

    PubMed Central

    Zhao, Jianlin; Yao, Jun; Zhang, Min; Zhang, Lei; Yang, Yongfei; Sun, Hai; An, Senyou; Li, Aifen

    2016-01-01

    To investigate the gas flow characteristics in tight porous media, a microscale lattice Boltzmann (LB) model with the regularization procedure is firstly adopted to simulate gas flow in three-dimensional (3D) digital rocks. A shale digital rock and a sandstone digital rock are reconstructed to study the effects of pressure, temperature and pore size on microscale gas flow. The simulation results show that because of the microscale effect in tight porous media, the apparent permeability is always higher than the intrinsic permeability, and with the decrease of pressure or pore size, or with the increase of temperature, the difference between apparent permeability and intrinsic permeability increases. In addition, the Knudsen numbers under different conditions are calculated and the results show that gas flow characteristics in the digital rocks under different Knudsen numbers are quite different. With the increase of Knudsen number, gas flow in the digital rocks becomes more uniform and the effect of heterogeneity of the porous media on gas flow decreases. Finally, two commonly used apparent permeability calculation models are evaluated by the simulation results and the Klinkenberg model shows better accuracy. In addition, a better proportionality factor in Klinkenberg model is proposed according to the simulation results. PMID:27587293

  6. Fast Off-Lattice Monte Carlo Simulations with Soft Potentials

    NASA Astrophysics Data System (ADS)

    Zong, Jing; Yang, Delian; Yin, Yuhua; Zhang, Xinghua; Wang, Qiang (David)

    2011-03-01

    Fast off-lattice Monte Carlo simulations with soft repulsive potentials that allow particle overlapping give orders of magnitude faster/better sampling of the configurational space than conventional molecular simulations with hard-core repulsions (such as the hard-sphere or Lennard-Jones repulsion). Here we present our fast off-lattice Monte Carlo simulations ranging from small-molecule soft spheres and liquid crystals to polymeric systems including homopolymers and rod-coil diblock copolymers. The simulation results are compared with various theories based on the same Hamiltonian as in the simulations (thus without any parameter-fitting) to quantitatively reveal the consequences of approximations in these theories. Q. Wang and Y. Yin, J. Chem. Phys., 130, 104903 (2009).

  7. Physical Point Simulation in 2+1 Flavor Lattice QCD

    SciTech Connect

    Aoki, S.; Ishikawa, K.; Ishizuka, N.; Izubuchi, T.; Kadoh, D.; Kanaya, K.; Kuramashi, Y.; Namekawa, Y.; Okawa, M.; Taniguchi, Y.; Ukawa, A.; Ukita, N.; Yamazaki, T.; Yoshie, T.

    2010-04-14

    We present the results of the physical point simulation in 2+1 flavor lattice QCD with the nonperturbatively O(a)-improved Wilson quark action and the Iwasaki gauge action at {beta} = 1.9 on a 32{sup 3} x 64 lattice. The physical quark masses together with the lattice spacing is determined with m{sub {pi}}, m{sub K} and m{sub {Omega}} as physical inputs. There are two key algorithmic ingredients to make possible the direct simulation at the physical point: One is the mass-preconditioned domain-decomposed HMC algorithm to reduce the computational cost. The other is the reweighting technique to adjust the hopping parameters exactly to the physical point. The physics results include the hadron spectrum, the quark masses and the pseudoscalar meson decay constants. The renormalization factors are nonperturbatively evaluated with the Schroedinger functional method. The results are compared with the previous ones obtained by the chiral extrapolation method.

  8. Recent Progress in Nuclear Lattice Simulations with Effective Field Theory

    NASA Astrophysics Data System (ADS)

    Lee, D.

    2007-10-01

    This proceedings article summarizes recent work presented at Chiral Dynamics 2006 on nuclear lattice simulations with chiral effective field theory for light nuclei. This work has been done in collaboration with Bubar {gra} Borasoy , Evgeny Epelbaum, Hermann Krebs, and Ulf-G. Meißner.

  9. The fundamental constants of nature from lattice gauge theory simulations

    SciTech Connect

    Mackenzie, Paul B.; /Fermilab

    2005-01-01

    The fundamental laws of nature as we now know them are governed the fundamental parameters of the Standard Model. Some of these, such as the masses of the quarks, have been hidden from direct observation by the confinement of quarks. They are now being revealed through large scale numerical simulation of lattice gauge theory.

  10. Lattice Monte Carlo simulation of Galilei variant anomalous diffusion

    SciTech Connect

    Guo, Gang; Bittig, Arne; Uhrmacher, Adelinde

    2015-05-01

    The observation of an increasing number of anomalous diffusion phenomena motivates the study to reveal the actual reason for such stochastic processes. When it is difficult to get analytical solutions or necessary to track the trajectory of particles, lattice Monte Carlo (LMC) simulation has been shown to be particularly useful. To develop such an LMC simulation algorithm for the Galilei variant anomalous diffusion, we derive explicit solutions for the conditional and unconditional first passage time (FPT) distributions with double absorbing barriers. According to the theory of random walks on lattices and the FPT distributions, we propose an LMC simulation algorithm and prove that such LMC simulation can reproduce both the mean and the mean square displacement exactly in the long-time limit. However, the error introduced in the second moment of the displacement diverges according to a power law as the simulation time progresses. We give an explicit criterion for choosing a small enough lattice step to limit the error within the specified tolerance. We further validate the LMC simulation algorithm and confirm the theoretical error analysis through numerical simulations. The numerical results agree with our theoretical predictions very well.

  11. Lattice-Boltzmann simulation of coalescence-driven island coarsening

    USGS Publications Warehouse

    Basagaoglu, H.; Green, C.T.; Meakin, P.; McCoy, B.J.

    2004-01-01

    The first-order phase separation in a thin fluid film was simulated using a two-dimensional lattice-Boltzman model (LBM) with fluid-fluid interactions. The effects of the domain size on the intermediate asymptotic island size distribution were also discussed. It was observed that the overall process is dominated by coalescence which is independent of island mass. The results show that the combined effects of growth, coalescence, and Ostwald ripening control the phase transition process in the LBM simulations.

  12. G2 Gas Cloud Simulation

    NASA Video Gallery

    This simulation shows the future behavior of the G2 gas cloud now approaching Sgr A*, the supermassive black hole at the center of the Milky Way. X-ray emission from the cloud's tidal interaction w...

  13. Quantum simulations of lattice gauge theories using ultracold atoms in optical lattices.

    PubMed

    Zohar, Erez; Cirac, J Ignacio; Reznik, Benni

    2016-01-01

    Can high-energy physics be simulated by low-energy, non-relativistic, many-body systems such as ultracold atoms? Such ultracold atomic systems lack the type of symmetries and dynamical properties of high energy physics models: in particular, they manifest neither local gauge invariance nor Lorentz invariance, which are crucial properties of the quantum field theories which are the building blocks of the standard model of elementary particles. However, it turns out, surprisingly, that there are ways to configure an atomic system to manifest both local gauge invariance and Lorentz invariance. In particular, local gauge invariance can arise either as an effective low-energy symmetry, or as an exact symmetry, following from the conservation laws in atomic interactions. Hence, one could hope that such quantum simulators may lead to a new type of (table-top) experiments which will be used to study various QCD (quantum chromodynamics) phenomena, such as the confinement of dynamical quarks, phase transitions and other effects, which are inaccessible using the currently known computational methods. In this report, we review the Hamiltonian formulation of lattice gauge theories, and then describe our recent progress in constructing the quantum simulation of Abelian and non-Abelian lattice gauge theories in 1  +  1 and 2  +  1 dimensions using ultracold atoms in optical lattices.

  14. Measurement-Induced Localization of an Ultracold Lattice Gas

    NASA Astrophysics Data System (ADS)

    Patil, Y. S.; Chakram, S.; Vengalattore, M.

    2015-10-01

    The process of measurement can modify the state of a quantum system and its subsequent evolution. Here, we demonstrate the control of quantum tunneling in an ultracold lattice gas by the measurement backaction imposed by the act of imaging the atoms, i.e., light scattering. By varying the rate of light scattering from the atomic ensemble, we show the crossover from the weak measurement regime, where position measurements have little influence on tunneling dynamics, to the strong measurement regime, where measurement-induced localization causes a large suppression of tunneling—a manifestation of the quantum Zeno effect. Our study realizes an experimental demonstration of the paradigmatic Heisenberg microscope and sheds light on the implications of measurement on the coherent evolution of a quantum system.

  15. Spontaneous formation of large clusters in a lattice gas above the critical point.

    PubMed

    Khain, Evgeniy; Khasin, Michael; Sander, Leonard M

    2014-12-01

    We consider clustering of particles in the lattice gas model above the critical point. We find the probability for large density fluctuations over scales much larger than the correlation length. This fundamental problem is of interest in various biological contexts such as quorum sensing and clustering of motile, adhesive, cancer cells. In the latter case, it may give a clue to the problem of growth of recurrent tumors. We develop a formalism for the analysis of this rare event employing a phenomenological master equation and measuring the transition rates in numerical simulations. The spontaneous clustering is treated in the framework of the eikonal approximation to the master equation.

  16. Spontaneous formation of large clusters in a lattice gas above the critical point

    NASA Astrophysics Data System (ADS)

    Khain, Evgeniy; Khasin, Michael; Sander, Leonard M.

    2014-12-01

    We consider clustering of particles in the lattice gas model above the critical point. We find the probability for large density fluctuations over scales much larger than the correlation length. This fundamental problem is of interest in various biological contexts such as quorum sensing and clustering of motile, adhesive, cancer cells. In the latter case, it may give a clue to the problem of growth of recurrent tumors. We develop a formalism for the analysis of this rare event employing a phenomenological master equation and measuring the transition rates in numerical simulations. The spontaneous clustering is treated in the framework of the eikonal approximation to the master equation.

  17. Simulation of binary mixtures with the lattice Boltzman method.

    PubMed

    Arcidiacono, S; Mantzaras, J; Ansumali, S; Karlin, I V; Frouzakis, C; Boulouchos, K B

    2006-11-01

    A lattice Boltzman model for the simulation of binary mixtures is presented. Contrary to previous models, the present formulation is able to simulate mixtures with different Schmidt numbers and arbitrary molecular mass ratio of the components. In the hydrodynamic limit, the Navier-Stokes and the Stefan-Maxwell binary diffusion equations are recovered. The model is used for the simulation of binary diffusion and mixing layers. The results are found to be in good agreement with a derived similarity solution and with the predictions of a transient spectral element code.

  18. Kinetic lattice Boltzmann method for microscale gas flows: issues on boundary condition, relaxation time, and regularization.

    PubMed

    Niu, Xiao-Dong; Hyodo, Shi-Aki; Munekata, Toshihisa; Suga, Kazuhiko

    2007-09-01

    It is well known that the Navier-Stokes equations cannot adequately describe gas flows in the transition and free-molecular regimes. In these regimes, the Boltzmann equation (BE) of kinetic theory is invoked to govern the flows. However, this equation cannot be solved easily, either by analytical techniques or by numerical methods. Hence, in order to efficiently maneuver around this equation for modeling microscale gas flows, a kinetic lattice Boltzmann method (LBM) has been introduced in recent years. This method is regarded as a numerical approach for solving the BE in discrete velocity space with Gauss-Hermite quadrature. In this paper, a systematic description of the kinetic LBM, including the lattice Boltzmann equation, the diffuse-scattering boundary condition for gas-surface interactions, and definition of the relaxation time, is provided. To capture the nonlinear effects due to the high-order moments and wall boundaries, an effective relaxation time and a modified regularization procedure of the nonequilibrium part of the distribution function are further presented based on previous work [Guo et al., J. Appl. Phys. 99, 074903 (2006); Shan et al., J. Fluid Mech. 550, 413 (2006)]. The capability of the kinetic LBM of simulating microscale gas flows is illustrated based on the numerical investigations of micro Couette and force-driven Poiseuille flows.

  19. Accuracy of non-Newtonian Lattice Boltzmann simulations

    NASA Astrophysics Data System (ADS)

    Conrad, Daniel; Schneider, Andreas; Böhle, Martin

    2015-11-01

    This work deals with the accuracy of non-Newtonian Lattice Boltzmann simulations. Previous work for Newtonian fluids indicate that, depending on the numerical value of the dimensionless collision frequency Ω, additional artificial viscosity is introduced, which negatively influences the accuracy. Since the non-Newtonian fluid behavior is incorporated through appropriate modeling of the dimensionless collision frequency, a Ω dependent error EΩ is introduced and its influence on the overall error is investigated. Here, simulations with the SRT and the MRT model are carried out for power-law fluids in order to numerically investigate the accuracy of non-Newtonian Lattice Boltzmann simulations. A goal of this accuracy analysis is to derive a recommendation for an optimal choice of the time step size and the simulation Mach number, respectively. For the non-Newtonian case, an error estimate for EΩ in the form of a functional is derived on the basis of a series expansion of the Lattice Boltzmann equation. This functional can be solved analytically for the case of the Hagen-Poiseuille channel flow of non-Newtonian fluids. With the help of the error functional, the prediction of the global error minimum of the velocity field is excellent in regions where the EΩ error is the dominant source of error. With an optimal simulation Mach number, the simulation is about one order of magnitude more accurate. Additionally, for both collision models a detailed study of the convergence behavior of the method in the non-Newtonian case is conducted. The results show that the simulation Mach number has a major impact on the convergence rate and second order accuracy is not preserved for every choice of the simulation Mach number.

  20. An Efficient and Accurate Quantum Lattice-Gas Model for the Many-Body Schroedinger Wave Equation

    DTIC Science & Technology

    2002-01-01

    CONTRACT NUMBER AN EFFICIENT AND ACCURATE QUANTUM LATTICE-GAS MODEL FOR THE MANY-BODY SCHROEDINGER WAVE EQUATION 5b. GRANT NUMBER SC. PROGRAM ELEMENT...for simulating the time-dependent evolution of a many-body jiiantum mechanical system of particles governed by the non-relativistic Schroedinger " wave...the numerical dispersion of the simulated wave packets is compared with the analytical solutions. 15. SUBJECT TERM: Schroedinger wave equation

  1. Quantum simulation of frustrated classical magnetism in triangular optical lattices.

    PubMed

    Struck, J; Ölschläger, C; Le Targat, R; Soltan-Panahi, P; Eckardt, A; Lewenstein, M; Windpassinger, P; Sengstock, K

    2011-08-19

    Magnetism plays a key role in modern technology and stimulates research in several branches of condensed matter physics. Although the theory of classical magnetism is well developed, the demonstration of a widely tunable experimental system has remained an elusive goal. Here, we present the realization of a large-scale simulator for classical magnetism on a triangular lattice by exploiting the particular properties of a quantum system. We use the motional degrees of freedom of atoms trapped in an optical lattice to simulate a large variety of magnetic phases: ferromagnetic, antiferromagnetic, and even frustrated spin configurations. A rich phase diagram is revealed with different types of phase transitions. Our results provide a route to study highly debated phases like spin-liquids as well as the dynamics of quantum phase transitions.

  2. Lattice Boltzmann Simulation of Particle Laden Flows in Microfluidic Systems

    DTIC Science & Technology

    2003-12-01

    wide application and will enable the study of colloidal/macromolecular transport in physiological systems, such as, blood filtration in the kidney... MICROFLUIDIC SYSTEMS DOE/Lawrence Livermore National Laboratory Sponsored by Defense Advanced Research Projects Agency DARPA Order No. E117...Jun 00 – Aug 02 4. TITLE AND SUBTITLE LATTICE BOLTZMANN SIMULATION OF PARTICLE LADEN FLOWS IN MICROFLUIDIC SYSTEMS 6. AUTHOR(S) David S

  3. Simulating VIIRS Observed Gas Flare

    NASA Astrophysics Data System (ADS)

    Hsu, F. C.

    2015-12-01

    VIIRS Nightfire (VNF) had been proved being able to effectively detect gas flares at night, and characterize their temperature and source size. [1] However, limited access to generally confidential gas flare operation measurements made it difficult to verify the output. Although flared gas volume is occasionally available, it is not common to log the temperature and flames size which directly links to VNF output. To understand the mechanism of gas flare and how VIIRS perceives the event, a platform is proposed to simulate the gas flare being observed by VIIRS. The methodology can be described in three steps. (1) Use CFD simulation software ISIS-3D to simulate a simple gas flare. [2] Scalar fields of temperature and species concentration related to combustion are extracted from the simulation. The instantaneous scalar can be determined from time-averaging or guess by stochastic time and space series (TASS) from single-point statistics [3]. (2) Model spectral radiance intensity of simulated gas flare using RADCAL. [4] RADCAL developed by NIST can accurately model the spectral radiance emitted on the direction of lineof-sight given the spatial profile of temperature and concentration of species. (3) Use radiative transfer modeling to calculate the energy propagated to VIIRS. The modeled radiation will then be weighted by the MODTRAN [5] modeled transmissivity over predefined atmosphere to the satellite, with geometrical effects considered. Such platform can help understanding how exactly VNF is measuring gas flares, and thus lead to more precise characterization of combustion events. [1] C. D. Elvidge et al, Remote Sensing, 2013[2] IRSN ISIS-3D[3] M. E. Kounalakis et al, ASME J. Heat Transfer, 1991 [4] W. L. Grosshandler, NIST Technical Note 1402, 1993 [5] A. Berk et al, MODTRAN 5.2.0.0 User's Manual

  4. Large-scale lattice-Boltzmann simulations over lambda networks

    NASA Astrophysics Data System (ADS)

    Saksena, R.; Coveney, P. V.; Pinning, R.; Booth, S.

    Amphiphilic molecules are of immense industrial importance, mainly due to their tendency to align at interfaces in a solution of immiscible species, e.g., oil and water, thereby reducing surface tension. Depending on the concentration of amphiphiles in the solution, they may assemble into a variety of morphologies, such as lamellae, micelles, sponge and cubic bicontinuous structures exhibiting non-trivial rheological properties. The main objective of this work is to study the rheological properties of very large, defect-containing gyroidal systems (of up to 10243 lattice sites) using the lattice-Boltzmann method. Memory requirements for the simulation of such large lattices exceed that available to us on most supercomputers and so we use MPICH-G2/MPIg to investigate geographically distributed domain decomposition simulations across HPCx in the UK and TeraGrid in the US. Use of MPICH-G2/MPIg requires the port-forwarder to work with the grid middleware on HPCx. Data from the simulations is streamed to a high performance visualisation resource at UCL (London) for rendering and visualisation. Lighting the Blue Touchpaper for UK e-Science - Closing Conference of ESLEA Project March 26-28 2007 The George Hotel, Edinburgh, UK

  5. Proposals for quantum simulating simple lattice gauge theory models using optical lattices

    NASA Astrophysics Data System (ADS)

    Zhang, Jin; Unmuth-Yockey, Judah; Bazavov, Alexei; Meurice, Yannick; Tsai, Shan-Wen

    We derive an effective spin Hamiltonian for the (1 +1)-dimensional Abelian Higgs model in the strongly coupled region by integrating out the link variables. With finite spin truncations, the Hamiltonian can be matched with a 1-dimensional two-species Bose Hubbard model in the strong-coupling limit that can be implemented with cold atoms on an optical lattice. We study the phase diagram of the original Abelian Higgs model with Monte Carlo simulation and Tensor Renormalization Group methods. The results show a crossover line which terminates near the Kosterlitz-Thouless transition point. The effective quantum Hamiltonian is also studied with the DMRG method, and we find that they have a similar behavior. We discuss practical experimental implementations for our quantum simulator. Species-dependent optical lattices and ladder systems with double-well potentials are considered. We show how to obtain each of the interaction parameters required in the Bose-Hubbard model that we obtained, and confirm the possibility of tuning these interactions to the region in which our mapping is valid. We emphasize that this proposal for quantum simulating a gauge theory uses a manifestly gauge-invariant formulation and Gauss's Law is therefore automatically satisfied. Supported by DoD ARO under Grant No. W911NF-13-1-0119 and by the NSF under Grants No. DMR-1411345.

  6. Lattice Boltzmann simulation of chemical dissolution in porous media.

    PubMed

    Kang, Qinjun; Zhang, Dongxiao; Chen, Shiyi; He, Xiaoyi

    2002-03-01

    In this paper, we develop a lattice Boltzmann model for simulating the transport and reaction of fluids in porous media. To simulate such a system, we account for the interaction of forced convection, molecular diffusion, and surface reaction. The problem is complicated by the evolution of the porous media geometry due to chemical reactions, which may significantly and continuously modify the hydrologic properties of the media. The particular application that motivates the present study is acid stimulation, a common technique used to increase production from petroleum reservoirs. This technique involves the injection of acid (e.g., hydrochloric acid, HCl, acetic acid, HAc) into the formation to dissolve minerals comprising the rock. As acid is injected, highly conductive channels or "wormholes" may be formed. The dissolution of carbonate rocks in 0.5M HCl and 0.5M HAc is simulated with the lattice Boltzmann model developed in this study. The dependence of dissolution process and the geometry of the final wormhole pattern on the acid type and the injection rate is studied. The results agree qualitatively with the experimental and theoretical analyses of others and substantiate the previous finding that there exists an optimal injection rate at which the wormhole is formed as well as the number of pore volumes of the injected fluid to break through is minimized. This study also confirms the experimentally observed phenomenon that the optimal injection rate decreases and the corresponding minimized number of pore volumes to break through increases as the acid is changed from HCl to HAc. Simulations suggest that the proposed lattice Boltzmann model may serve as an alternative reliable quantitative approach to study chemical dissolution in porous media.

  7. Thermal phase transitions in a honeycomb lattice gas with three-body interactions.

    PubMed

    Lohöfer, Maximilian; Bonnes, Lars; Wessel, Stefan

    2013-11-01

    We study the thermal phase transitions in a classical (hard-core) lattice gas model with nearest-neighbor three-body interactions on the honeycomb lattice, based on parallel tempering Monte Carlo simulations. This system realizes incompressible low-temperature phases at fractional fillings of 9/16, 5/8, and 3/4 that were identified in a previous study of a related quantum model. In particular, both the 9/16 and the 5/8 phase exhibit an extensive ground-state degeneracy reflecting the frustrated nature of the three-body interactions on the honeycomb lattice. The thermal melting of the 9/16 phase is found to be a first-order, discontinuous phase transition. On the other hand, from the thermodynamic behavior we obtain indications for a four-states Potts-model thermal transition out of the 5/8 phase. We find that this thermal Potts-model transition relates to the selection of one out of four extensive sectors within the low-energy manifold of the 5/8 phase, which we obtain via an exact mapping of the ground-state manifold to a hard-core dimer model on an embedded honeycomb superlattice.

  8. Accounting for adsorption and desorption in lattice Boltzmann simulations

    NASA Astrophysics Data System (ADS)

    Levesque, Maximilien; Duvail, Magali; Pagonabarraga, Ignacio; Frenkel, Daan; Rotenberg, Benjamin

    2013-07-01

    We report a Lattice-Boltzmann scheme that accounts for adsorption and desorption in the calculation of mesoscale dynamical properties of tracers in media of arbitrary complexity. Lattice Boltzmann simulations made it possible to solve numerically the coupled Navier-Stokes equations of fluid dynamics and Nernst-Planck equations of electrokinetics in complex, heterogeneous media. With the moment propagation scheme, it became possible to extract the effective diffusion and dispersion coefficients of tracers, or solutes, of any charge, e.g., in porous media. Nevertheless, the dynamical properties of tracers depend on the tracer-surface affinity, which is not purely electrostatic and also includes a species-specific contribution. In order to capture this important feature, we introduce specific adsorption and desorption processes in a lattice Boltzmann scheme through a modified moment propagation algorithm, in which tracers may adsorb and desorb from surfaces through kinetic reaction rates. The method is validated on exact results for pure diffusion and diffusion-advection in Poiseuille flows in a simple geometry. We finally illustrate the importance of taking such processes into account in the time-dependent diffusion coefficient in a more complex porous medium.

  9. Dynamic behaviors of liquid droplets on a gas diffusion layer surface: Hybrid lattice Boltzmann investigation

    NASA Astrophysics Data System (ADS)

    Wu, Jie; Huang, Jun-Jie

    2015-07-01

    Water management is one of the key issues in proton exchange membrane fuel cells. Fundamentally, it is related to dynamic behaviors of droplets on a gas diffusion layer (GDL) surface, and consequently they are investigated in this work. A two-dimensional hybrid method is employed to implement numerical simulations, in which the flow field is solved by using the lattice Boltzmann method and the interface between droplet and gas is captured by solving the Cahn-Hilliard equation directly. One or two liquid droplets are initially placed on the GDL surface of a gas channel, which is driven by the fully developed Poiseuille flow. At a fixed channel size, the effects of viscosity ratio of droplet to gas ( μ ∗ ), Capillary number (Ca, ratio of gas viscosity to surface tension), and droplet interaction on the dynamic behaviors of droplets are systematically studied. By decreasing viscosity ratio or increasing Capillary number, the single droplet can detach from the GDL surface easily. On the other hand, when two identical droplets stay close to each other or a larger droplet is placed in front of a smaller droplet, the removal of two droplets is promoted.

  10. Lattice-Gas Automata for the Problem Of Kinetic Theory of Gas During Free Expansion

    NASA Astrophysics Data System (ADS)

    Khotimah, Siti Nurul; Arif, Idam; Liong, The Houw

    The lattice-gas method has been applied to solve the problem of kinetic theory of gas in the Gay-Lussac-Joule experiment. Numerical experiments for a two-dimensional gas were carried out to determine the number of molecules in one vessel (Nr), the ratio between the mean square values of the components of molecule velocity (/line{vx2}//line{v_y^2}), and the change in internal energy (ΔU) as a function of time during free expansion. These experiments were repeated for different sizes of an aperture in the partition between the two vessels. After puncturing the partition, the curve for the particle number in one vessel shows a damped oscillation for about half of the total number. The oscillations do not vanish after a sampling over different initial configurations. The system is in nonequilibrium due to the pressure equilibration, and here the flow is actually compressible. The equilibration time (in time steps) decreases with decreased size of aperture in the partition. For very small apertures (equal or less than 9{√{3}}/{2} lattice units), the number of molecules in one vessel changes with time in a smooth way until it reaches half of the total number; their curves obey the analytical solution for quasi-static processes. The calculations on /line{vx2}//line{v_y^2} and ΔU also support the results that the equilibration time decreases with decreased size of aperture in the partition.

  11. Molecular dynamics simulation of triclinic lysozyme in a crystal lattice.

    PubMed

    Janowski, Pawel A; Liu, Chunmei; Deckman, Jason; Case, David A

    2016-01-01

    Molecular dynamics simulations of crystals can enlighten interpretation of experimental X-ray crystallography data and elucidate structural dynamics and heterogeneity in biomolecular crystals. Furthermore, because of the direct comparison against experimental data, they can inform assessment of molecular dynamics methods and force fields. We present microsecond scale results for triclinic hen egg-white lysozyme in a supercell consisting of 12 independent unit cells using four contemporary force fields (Amber ff99SB, ff14ipq, ff14SB, and CHARMM 36) in crystalline and solvated states (for ff14SB only). We find the crystal simulations consistent across multiple runs of the same force field and robust to various solvent equilibration schemes. However, convergence is slow compared with solvent simulations. All the tested force fields reproduce experimental structural and dynamic properties well, but Amber ff14SB maintains structure and reproduces fluctuations closest to the experimental model: its average backbone structure differs from the deposited structure by 0.37Å; by contrast, the average backbone structure in solution differs from the deposited by 0.65Å. All the simulations are affected by a small progressive deterioration of the crystal lattice, presumably due to imperfect modeling of hydrogen bonding and other crystal contact interactions; this artifact is smallest in ff14SB, with average lattice positions deviating by 0.20Å from ideal. Side-chain disorder is surprisingly low with fewer than 30% of the nonglycine or alanine residues exhibiting significantly populated alternate rotamers. Our results provide helpful insight into the methodology of biomolecular crystal simulations and indicate directions for future work to obtain more accurate energy models for molecular dynamics.

  12. Nucleation in a Potts lattice gas model of crystallization from solution

    NASA Astrophysics Data System (ADS)

    Duff, Nathan; Peters, Baron

    2009-11-01

    Nucleation from solution is important in many pharmaceutical crystallization, biomineralization, material synthesis, and self-assembly processes. Simulation methodology has progressed rapidly for studies of nucleation in pure component and implicit solvent systems; however little progress has been made in the simulation of explicit solvent systems. The impasse stems from the inability of rare events simulation methodology to be combined with simulation techniques which maintain a constant chemical potential driving force (supersaturation) for nucleation. We present a Potts lattice gas (PLG) to aid in the development of new simulation strategies for nucleation from solution. The PLG captures common crystallization phase diagram features such as a eutectic point and solute/solvent melting points. Simulations of the PLG below the bulk solute melting temperature reveal a competition between amorphous and crystalline nuclei. As the temperature is increased toward the bulk melting temperature, the nucleation pathway changes from a one step crystalline nucleation pathway to a two step pathway, where an amorphous nucleus forms and then crystallizes. We explain these results in terms of classical nucleation theory with different size-dependant chemical potentials for the amorphous and crystalline nucleation pathways. The two step pathway may be particularly important when crystallization is favored only at postcritical sizes.

  13. Lattice Boltzmann modeling of directional wetting: Comparing simulations to experiments

    NASA Astrophysics Data System (ADS)

    Jansen, H. Patrick; Sotthewes, Kai; van Swigchem, Jeroen; Zandvliet, Harold J. W.; Kooij, E. Stefan

    2013-07-01

    Lattice Boltzmann Modeling (LBM) simulations were performed on the dynamic behavior of liquid droplets on chemically striped patterned surfaces, ultimately with the aim to develop a predictive tool enabling reliable design of future experiments. The simulations accurately mimic experimental results, which have shown that water droplets on such surfaces adopt an elongated shape due to anisotropic preferential spreading. Details of the contact line motion such as advancing of the contact line in the direction perpendicular to the stripes exhibit pronounced similarities in experiments and simulations. The opposite of spreading, i.e., evaporation of water droplets, leads to a characteristic receding motion first in the direction parallel to the stripes, while the contact line remains pinned perpendicular to the stripes. Only when the aspect ratio is close to unity, the contact line also starts to recede in the perpendicular direction. Very similar behavior was observed in the LBM simulations. Finally, droplet movement can be induced by a gradient in surface wettability. LBM simulations show good semiquantitative agreement with experimental results of decanol droplets on a well-defined striped gradient, which move from high- to low-contact angle surfaces. Similarities and differences for all systems are described and discussed in terms of the predictive capabilities of LBM simulations to model direction wetting.

  14. Lattice Boltzmann modeling of directional wetting: comparing simulations to experiments.

    PubMed

    Jansen, H Patrick; Sotthewes, Kai; van Swigchem, Jeroen; Zandvliet, Harold J W; Kooij, E Stefan

    2013-07-01

    Lattice Boltzmann Modeling (LBM) simulations were performed on the dynamic behavior of liquid droplets on chemically striped patterned surfaces, ultimately with the aim to develop a predictive tool enabling reliable design of future experiments. The simulations accurately mimic experimental results, which have shown that water droplets on such surfaces adopt an elongated shape due to anisotropic preferential spreading. Details of the contact line motion such as advancing of the contact line in the direction perpendicular to the stripes exhibit pronounced similarities in experiments and simulations. The opposite of spreading, i.e., evaporation of water droplets, leads to a characteristic receding motion first in the direction parallel to the stripes, while the contact line remains pinned perpendicular to the stripes. Only when the aspect ratio is close to unity, the contact line also starts to recede in the perpendicular direction. Very similar behavior was observed in the LBM simulations. Finally, droplet movement can be induced by a gradient in surface wettability. LBM simulations show good semiquantitative agreement with experimental results of decanol droplets on a well-defined striped gradient, which move from high- to low-contact angle surfaces. Similarities and differences for all systems are described and discussed in terms of the predictive capabilities of LBM simulations to model direction wetting.

  15. Lattice-Boltzmann simulations of microswimmer-tracer interactions

    NASA Astrophysics Data System (ADS)

    de Graaf, Joost; Stenhammar, Joakim

    2017-02-01

    Hydrodynamic interactions in systems composed of self-propelled particles, such as swimming microorganisms and passive tracers, have a significant impact on the tracer dynamics compared to the equivalent "dry" sample. However, such interactions are often difficult to take into account in simulations due to their computational cost. Here, we perform a systematic investigation of swimmer-tracer interaction using an efficient force-counterforce-based lattice-Boltzmann (LB) algorithm [De Graaf et al., J. Chem. Phys. 144, 134106 (2016), 10.1063/1.4944962] in order to validate its ability to capture the relevant low-Reynolds-number physics. We show that the LB algorithm reproduces far-field theoretical results well, both in a system with periodic boundary conditions and in a spherical cavity with no-slip walls, for which we derive expressions here. The force-lattice coupling of the LB algorithm leads to a "smearing out" of the flow field, which strongly perturbs the tracer trajectories at close swimmer-tracer separations, and we analyze how this effect can be accurately captured using a simple renormalized hydrodynamic theory. Finally, we show that care must be taken when using LB algorithms to simulate systems of self-propelled particles, since its finite momentum transport time can lead to significant deviations from theoretical predictions based on Stokes flow. These insights should prove relevant to the future study of large-scale microswimmer suspensions using these methods.

  16. Lattice-Boltzmann simulations of microswimmer-tracer interactions.

    PubMed

    de Graaf, Joost; Stenhammar, Joakim

    2017-02-01

    Hydrodynamic interactions in systems composed of self-propelled particles, such as swimming microorganisms and passive tracers, have a significant impact on the tracer dynamics compared to the equivalent "dry" sample. However, such interactions are often difficult to take into account in simulations due to their computational cost. Here, we perform a systematic investigation of swimmer-tracer interaction using an efficient force-counterforce-based lattice-Boltzmann (LB) algorithm [De Graaf et al., J. Chem. Phys. 144, 134106 (2016)JCPSA60021-960610.1063/1.4944962] in order to validate its ability to capture the relevant low-Reynolds-number physics. We show that the LB algorithm reproduces far-field theoretical results well, both in a system with periodic boundary conditions and in a spherical cavity with no-slip walls, for which we derive expressions here. The force-lattice coupling of the LB algorithm leads to a "smearing out" of the flow field, which strongly perturbs the tracer trajectories at close swimmer-tracer separations, and we analyze how this effect can be accurately captured using a simple renormalized hydrodynamic theory. Finally, we show that care must be taken when using LB algorithms to simulate systems of self-propelled particles, since its finite momentum transport time can lead to significant deviations from theoretical predictions based on Stokes flow. These insights should prove relevant to the future study of large-scale microswimmer suspensions using these methods.

  17. A Unified Theory of Non-Ideal Gas Lattice Boltzmann Models

    NASA Technical Reports Server (NTRS)

    Luo, Li-Shi

    1998-01-01

    A non-ideal gas lattice Boltzmann model is directly derived, in an a priori fashion, from the Enskog equation for dense gases. The model is rigorously obtained by a systematic procedure to discretize the Enskog equation (in the presence of an external force) in both phase space and time. The lattice Boltzmann model derived here is thermodynamically consistent and is free of the defects which exist in previous lattice Boltzmann models for non-ideal gases. The existing lattice Boltzmann models for non-ideal gases are analyzed and compared with the model derived here.

  18. Dynamical Behavior of Multi-Robot Systems Using Lattice Gas Automata

    SciTech Connect

    Cameron, S.M.; Robinett, R.; Stantz, K.M.; Trahan, M.W.; Wagner, J.S.

    1999-03-11

    Recent attention has been given to the deployment of an adaptable sensor array realized by multi-robotic systems. Our group has been studying the collective behavior of autonomous, multi-agent systems and their applications in the area of remote-sensing and emerging threats. To accomplish such tasks, an interdisciplinary research effort at Sandia National Laboratories are conducting tests in the fields of sensor technology, robotics, and multi-robotic and multi-agents architectures. Our goal is to coordinate a constellation of point sensors that optimizes spatial coverage and multivariate signal analysis using unmanned robotic vehicles (e.g., RATLERs, Robotic All-ten-sin Lunar Exploration Rover-class vehicles). Overall design methodology is to evolve complex collective behaviors realized through simple interaction (kinetic) physics and artificial intelligence to enable real-time operational responses to emerging threats. This paper focuses on our recent work understanding the dynamics of many-body systems using the physics-based hydrodynamic model of lattice gas automata. Three design features are investigated. One, for single-speed robots, a hexagonal nearest-neighbor interaction topology is necessary to preserve standard hydrodynamic flow. Two, adaptability, defined by the swarm's deformation rate, can be controlled through the hydrodynamic viscosity term, which, in turn, is defined by the local robotic interaction rules. Three, due to the inherent non-linearity of the dynamical equations describing large ensembles, development of stability criteria ensuring convergence to equilibrium states is developed by scaling information flow rates relative to a swarm's hydrodynamic flow rate. An initial test case simulates a swarm of twenty-five robots that maneuvers past an obstacle while following a moving target. A genetic algorithm optimizes applied nearest-neighbor forces in each of five spatial regions distributed over the simulation domain. Armed with knowledge, the

  19. Monte Carlo simulations of kagome lattices with magnetic dipolar interactions

    NASA Astrophysics Data System (ADS)

    Plumer, Martin; Holden, Mark; Way, Andrew; Saika-Voivod, Ivan; Southern, Byron

    Monte Carlo simulations of classical spins on the two-dimensional kagome lattice with only dipolar interactions are presented. In addition to revealing the sixfold-degenerate ground state, the nature of the finite-temperature phase transition to long-range magnetic order is discussed. Low-temperature states consisting of mixtures of degenerate ground-state configurations separated by domain walls can be explained as a result of competing exchange-like and shape-anisotropy-like terms in the dipolar coupling. Fluctuations between pairs of degenerate spin configurations are found to persist well into the ordered state as the temperature is lowered until locking in to a low-energy state. Results suggest that the system undergoes a continuous phase transition at T ~ 0 . 43 in agreement with previous MC simulations but the nature of the ordering process differs. Preliminary results which extend this analysis to the 3D fcc ABC-stacked kagome systems will be presented.

  20. Towards Full Aircraft Airframe Noise Prediction: Lattice Boltzmann Simulations

    NASA Technical Reports Server (NTRS)

    Khorrami, Mehdi R.; Fares, Ehab; Casalino, Damiano

    2014-01-01

    Computational results for an 18%-scale, semi-span Gulfstream aircraft model are presented. Exa Corporation's lattice Boltzmann PowerFLOW(trademark) solver was used to perform time-dependent simulations of the flow field associated with this high-fidelity aircraft model. The simulations were obtained for free-air at a Mach number of 0.2 with the flap deflected at 39 deg (landing configuration). We focused on accurately predicting the prominent noise sources at the flap tips and main landing gear for the two baseline configurations, namely, landing flap setting without and with gear deployed. Capitalizing on the inherently transient nature of the lattice Boltzmann formulation, the complex time-dependent flow features associated with the flap were resolved very accurately and efficiently. To properly simulate the noise sources over a broad frequency range, the tailored grid was very dense near the flap inboard and outboard tips. Extensive comparison of the computed time-averaged and unsteady surface pressures with wind tunnel measurements showed excellent agreement for the global aerodynamic characteristics and the local flow field at the flap inboard and outboard tips and the main landing gear. In particular, the computed fluctuating surface pressure field for the flap agreed well with the measurements in both amplitude and frequency content, indicating that the prominent airframe noise sources at the tips were captured successfully. Gear-flap interaction effects were remarkably well predicted and were shown to affect only the inboard flap tip, altering the steady and unsteady pressure fields in that region. The simulated farfield noise spectra for both baseline configurations, obtained using a Ffowcs-Williams and Hawkings acoustic analogy approach, were shown to be in close agreement with measured values.

  1. Monte Carlo tests of nucleation concepts in the lattice gas model

    NASA Astrophysics Data System (ADS)

    Schmitz, Fabian; Virnau, Peter; Binder, Kurt

    2013-05-01

    The conventional theory of homogeneous and heterogeneous nucleation in a supersaturated vapor is tested by Monte Carlo simulations of the lattice gas (Ising) model with nearest-neighbor attractive interactions on the simple cubic lattice. The theory considers the nucleation process as a slow (quasistatic) cluster (droplet) growth over a free energy barrier ΔF*, constructed in terms of a balance of surface and bulk term of a critical droplet of radius R*, implying that the rates of droplet growth and shrinking essentially balance each other for droplet radius R=R*. For heterogeneous nucleation at surfaces, the barrier is reduced by a factor depending on the contact angle. Using the definition of physical clusters based on the Fortuin-Kasteleyn mapping, the time dependence of the cluster size distribution is studied for quenching experiments in the kinetic Ising model and the cluster size ℓ* where the cluster growth rate changes sign is estimated. These studies of nucleation kinetics are compared to studies where the relation between cluster size and supersaturation is estimated from equilibrium simulations of phase coexistence between droplet and vapor in the canonical ensemble. The chemical potential is estimated from a lattice version of the Widom particle insertion method. For large droplets it is shown that the physical clusters have a volume consistent with the estimates from the lever rule. Geometrical clusters (defined such that each site belonging to the cluster is occupied and has at least one occupied neighbor site) yield valid results only for temperatures less than 60% of the critical temperature, where the cluster shape is nonspherical. We show how the chemical potential can be used to numerically estimate ΔF* also for nonspherical cluster shapes.

  2. Abnormal incorporation of amino acids into the gas hydrate crystal lattice.

    PubMed

    Sa, Jeong-Hoon; Kwak, Gye-Hoon; Lee, Bo Ram; Ahn, Docheon; Lee, Kun-Hong

    2014-12-28

    Gas hydrates are crystalline ice-like solid materials enclosing gas molecules inside. The possibility of the presence of gas hydrates with amino acids in the universe is of interest when revealing the potential existence of life as they are evidence of a source of water and organic precursors, respectively. However, little is known about how they can naturally coexist, and their crystallization behavior would become far more complex as both crystallize with formation of hydrogen bonds. Here, we report abnormal incorporation of amino acids into the gas hydrate crystal lattice that is contrary to the generally accepted crystallization mode, and this resulted in lattice distortion and expansion. The present findings imply the potential for their natural coexistence by sharing the crystal lattice, and will be helpful for understanding the role of additives in the gas hydrate crystallization.

  3. Extended application of lattice Boltzmann method to rarefied gas flow in micro-channels

    NASA Astrophysics Data System (ADS)

    Yuan, Yudong; Rahman, Sheik

    2016-12-01

    Simulation of rarefied gas flow in micro-channels is of great interest owing to its diverse applications in many engineering fields. In this study, a multiple-relaxation-time lattice Boltzmann (MRT-LB) model with a general second-order slip boundary condition is presented to investigate the behaviour of gas flow with a wide range of Knudsen number in micro-channels. With the aid of a Bosanquet-type effective viscosity, the effective relaxation time is correlated with local Knudsen number (Kn) to account for the varying degree of rarefaction effect. Unlike previous studies, the derived accommodation coefficient r for the combined bounce-back/diffusive reflection (CBBDR) boundary condition is dependent on the local Kn, which allows more flexibility to simulate the slip velocity along the channel walls. When compared with results of other methods, such as linearised Boltzmann equation, experimental data, direct simulation Monte Carlo (DSMC) and Information Preservation DSMC (IP-DSMC), it is found that the LB model is capable of capturing the flow behaviour, including the velocity profile, flow rate, pressure distribution and Knudsen minimum of rarefied gas with Kn up to 10. The effect of Knudsen layer (KL) on the velocity of gas flow with a wide range of Kn is also discussed. It is found that KL effect is negligible in the continuum flow and y-independent in the free molecular flow, while in the intermediate range, especially in transition flow, KL effect is significant and particular efforts should be made to capture this effect.

  4. Catalytic formation of ammonia: a lattice gas non-thermal Langmuir Hinshelwood mechanism

    NASA Astrophysics Data System (ADS)

    Khan, K. M.; Ahmad, N.; Albano, E. V.

    2001-11-01

    The catalytic formation of ammonia synthesis through dimers N 2 and H 2 has been studied through Monte-Carlo simulation via a model based on lattice gas non-thermal Langmuir-Hinshelwood mechanism, which involves the precursor motion of H 2 molecule. The most interesting feature of this model is it yields a steady reactive window, which is separated by continuous and discontinuous irreversible phase transitions. The phase diagram is qualitatively similar to well-known ZGB model. The width of the window depends upon the mobility of precursors. The continuous transition disappears when mobility of precursors is extended to third nearest neighbourhood. The dependence of production rate on partial pressure of hydrogen is predicted by simple mathematical equations in our model. Some more interesting results are observed when reaction between precursors and chemisorbed hydrogen atoms is considered.

  5. Volumetric lattice Boltzmann simulation for blood flow in aorta arteries

    NASA Astrophysics Data System (ADS)

    Deep, Debanjan; Yu, Huidan (Whitney); Teague, Shawn

    2012-11-01

    Complicated moving boundaries pose a major challenge in computational fluid dynamics for complex flows, especially in the biomechanics of both blood flow in the cardiovascular system and air flow in the respiratory system where the compliant nature of the vessels can have significant effects on the flow rate and wall shear stress. We develop a computation approach to treat arbitrarily moving boundaries using a volumetric representation of lattice Boltzmann method, which distributes fluid particles inside lattice cells. A volumetric bounce-back procedure is applied in the streaming step while momentum exchange between the fluid and moving solid boundary are accounted for in the collision sub-step. Additional boundary-induced migration is introduced to conserve fluid mass as the boundary moves across fluid cells. The volumetric LBM (VLBM) is used to simulate blood flow in both normal and dilated aorta arteries. We first compare flow structure and pressure distribution in steady state with results from Navier-Stokes based solver and good agreements are achieved. Then we focus on wall stress within the aorta for different heart pumping condition and present quantitative measurement of wall shear and normal stress.

  6. Lattice simulations of real-time quantum fields

    NASA Astrophysics Data System (ADS)

    Berges, J.; Borsányi, Sz.; Sexty, D.; Stamatescu, I.-O.

    2007-02-01

    We investigate lattice simulations of scalar and non-Abelian gauge fields in Minkowski space-time. For SU(2) gauge-theory expectation values of link variables in 3+1 dimensions are constructed by a stochastic process in an additional (5th) “Langevin-time.” A sufficiently small Langevin step size and the use of a tilted real-time contour leads to converging results in general. All fixed point solutions are shown to fulfil the infinite hierarchy of Dyson-Schwinger identities, however, they are not unique without further constraints. For the non-Abelian gauge theory the thermal equilibrium fixed point is only approached at intermediate Langevin-times. It becomes more stable if the complex time path is deformed towards Euclidean space-time. We analyze this behavior further using the real-time evolution of a quantum anharmonic oscillator, which is alternatively solved by diagonalizing its Hamiltonian. Without further optimization stochastic quantization can give accurate descriptions if the real-time extent of the lattice is small on the scale of the inverse temperature.

  7. Crackling sound generation during the formation of liquid bridges: A lattice gas model

    NASA Astrophysics Data System (ADS)

    Almeida, Alexandre B.; Buldyrev, Sergey V.; Alencar, Adriano M.

    2013-08-01

    Due to abnormal mechanical instabilities, liquid bridges may form in the small airways blocking airflow. Liquid bridge ruptures during inhalation are the major cause of the crackling adventitious lung sound, which can be heard using a simple stethoscope. Recently, Vyshedskiy and colleagues (2009) [1] described and characterized a crackle sound originated during expiration. However, the mechanism and origin of the expiratory crackle are still controversial. Thus, in this paper, we propose a mechanism for expiratory crackles. We hypothesize that the expiratory crackle sound is a result of the energy released in the form of acoustic waves during the formation of the liquid bridge. The magnitude of the energy released is proportional to the difference in free energy prior and after the bridge formation. We use a lattice gas model to describe the liquid bridge formation between two parallel planes. Specifically, we determine the surface free energy and the conditions of the liquid bridge formation between two parallel planes separated by a distance 2h by a liquid droplet of volume Ω and contact angle Θ, using both Monte Carlo simulation of a lattice gas model and variational calculus based on minimization of the surface area with the volume and the contact angle constrained. We numerically and analytically determine the phase diagram of the system as a function of the dimensionless parameter hΩ and Θ. We can distinguish two different phases: one droplet and one liquid bridge. We observe a hysteresis curve for the energy changes between these two states, and a finite size effect in the bridge formation. We compute the release of free energy during the formation of the liquid bridge and discuss the results in terms of system size. We also calculate the force exerted from liquid bridge on the planes by studying the dependence of the free energy on the separation between the planes 2h. The simulation results are in agreement with the analytical solution.

  8. Monte Carlo simulations of ABC stacked kagome lattice films.

    PubMed

    Yerzhakov, H V; Plumer, M L; Whitehead, J P

    2016-05-18

    Properties of films of geometrically frustrated ABC stacked antiferromagnetic kagome layers are examined using Metropolis Monte Carlo simulations. The impact of having an easy-axis anisotropy on the surface layers and cubic anisotropy in the interior layers is explored. The spin structure at the surface is shown to be different from that of the bulk 3D fcc system, where surface axial anisotropy tends to align spins along the surface [1 1 1] normal axis. This alignment then propagates only weakly to the interior layers through exchange coupling. Results are shown for the specific heat, magnetization and sub-lattice order parameters for both surface and interior spins in three and six layer films as a function of increasing axial surface anisotropy. Relevance to the exchange bias phenomenon in IrMn3 films is discussed.

  9. Simulating the Wess-Zumino Supersymmetry Model in Optical Lattices

    SciTech Connect

    Yu Yue; Yang Kun

    2010-10-08

    We study a cold atom-molecule mixture in two-dimensional optical lattices. We show that, by fine-tuning the atomic and molecular interactions, the Wess-Zumino supersymmetry (SUSY) model in 2+1 dimensions emerges in the low-energy limit and can be simulated in such mixtures. At zero temperature, SUSY is not spontaneously broken, which implies identical relativistic dispersions of the atom and its superpartner, a bosonic diatom molecule. This defining signature of SUSY can be probed by single-particle spectroscopies. Thermal breaking of SUSY at a finite temperature is accompanied by a thermal Goldstone fermion, i.e., phonino excitation. This and other signatures of broken SUSY can also be probed experimentally.

  10. Computer simulation study of a simple tetrahedratic mesogenic lattice model

    NASA Astrophysics Data System (ADS)

    Romano, Silvano

    2008-02-01

    Over the last 12 years, the possible existence of a tetrahedratic mesophase, involving a third-rank orientational order parameter and no positional order, has been addressed theoretically and predicted in some cases; no experimental realizations of a purely tetrahedratic phase are known at the time being, but various pieces of evidence suggest that interactions of tetrahedral symmetry do play a significant role in the macroscopic properties of mesophases resulting from banana-shaped (bent-core) mesogens. We address a very simple tetrahedratic mesogenic lattice model, involving continuous interactions; we consider particles possessing Td symmetry, whose centers of mass are associated with a three-dimensional simple-cubic lattice; the pair potential is taken to be isotropic in orientation space and restricted to nearest-neighboring sites; we let the two orthonormal triads {uα,α=1,2,3} and {vγ,γ=1,2,3} define the orientations of a pair of interacting particles; we let the unit vectors uα be combined to yield four unit vectors {ej,j=1,2,3,4} , arranged in a tetrahedral fashion; we let the unit vectors vγ be similarly combined to yield the four unit vectors {fk,k=1,2,3,4} ; and finally we let hjk=(ejṡfk) . The interaction model studied here is defined by the simplest nontrivial (cubic) polynomial in the scalar products hjk , consistent with the assumed symmetry and favoring orientational order; it is, so to speak, the tetrahedratic counterpart of the Lebwohl-Lasher model for uniaxial nematics. The model was investigated by molecular field (MF) theory and Monte Carlo simulations; MF theory predicts a low-temperature, tetrahedrically ordered phase, undergoing a second-order transition to the isotropic phase at higher temperature; on the other hand, available theoretical treatments point to the transition being driven first order by thermal fluctuations. Simulations showed evidence of a first-order transition.

  11. The effect of lattice compressibility on the thermodynamics of gas sorption in polymers

    SciTech Connect

    Conforti, R.M.

    1993-12-31

    An incompressible lattice model, Flory-Huggins theory, was used to model the sorption of carbon dioxide, methane, and ethylene in silicon rubber. Above the glass transition temperature, the criterion of lattice incompressibility was satisfied with physically-reasonable and constant values for the partial molar volumes (or lattice-site volumes) of the gases. Below the glass transition temperature, lattice incompressibility required concentration-dependent and physically-unrealistic values for the lattice-site volumes. Instead of forcing lattice incompressibility on the systems, an activity coefficient model based on a compressible lattice, the glassy polymer lattice sorption model (GPLSM) was developed. The GPLSM equation has four parameters: the Henry`s law coefficient and the interaction energies for the pure gas, the pure polymer, and the gas-polymer pair. The pure gas interaction energy is determined from an equation of state, and a geometric mean assumption is used for the gas-polymer interaction energy. The pure polymer segment-segment interaction energy and the Henry`s law constant remain as adjustable parameters. GPLSM, was used to analyze gas sorption in glassy polycarbonate (PC), tetramethyl-polycarbonate (TMPC), and hexafluoropolycarbonate (HFPC). Two adjustable parameters, the segment-segment interaction energy and the Henry`s law constant, were necessary to model CO{sub 2} sorption data in these polymers. The segment-segment interaction energy was then fixed and H was varied to model CH{sub 4}, and C{sub 2}H{sub 4} sorption in unconditioned PC, CO{sub 2}, CH{sub 4}, and C{sub 2}H{sub 4} sorption in CO{sub 2}-conditioned polycarbonate, and desorption hysteresis in PC, TMPC, and HFPC. Carbon dioxide sorption in conditioned polystyrene (PS) and poly[phenylene oxide] (PPO) was modeled with the two adjustable parameters described above. Carbon dioxide sorption in blends of PS and PPO was modeled using a single adjustable parameter, H.

  12. Z_c(3900): confronting theory and lattice simulations

    NASA Astrophysics Data System (ADS)

    Albaladejo, Miguel; Fernandez-Soler, Pedro; Nieves, Juan

    2016-10-01

    We consider a recent T-matrix analysis by Albaladejo et al. (Phys Lett B 755:337, 2016), which accounts for the J/ψ π and D^*bar{D} coupled-channels dynamics, and which successfully describes the experimental information concerning the recently discovered Z_c(3900)^± . Within such scheme, the data can be similarly well described in two different scenarios, where Z_c(3900) is either a resonance or a virtual state. To shed light into the nature of this state, we apply this formalism in a finite box with the aim of comparing with recent Lattice QCD (LQCD) simulations. We see that the energy levels obtained for both scenarios agree well with those obtained in the single-volume LQCD simulation reported in Prelovsek et al. (Phys Rev D 91:014504, 2015), thus making it difficult to disentangle the two possibilities. We also study the volume dependence of the energy levels obtained with our formalism and suggest that LQCD simulations performed at several volumes could help in discerning the actual nature of the intriguing Z_c(3900) state.

  13. Lattice Boltzmann simulations of multiple-droplet interaction dynamics

    NASA Astrophysics Data System (ADS)

    Zhou, Wenchao; Loney, Drew; Fedorov, Andrei G.; Degertekin, F. Levent; Rosen, David W.

    2014-03-01

    A lattice Boltzmann (LB) formulation, which is consistent with the phase-field model for two-phase incompressible fluid, is proposed to model the interface dynamics of droplet impingement. The interparticle force is derived by comparing the macroscopic transport equations recovered from LB equations with the governing equations of the continuous phase-field model. The inconsistency between the existing LB implementations and the phase-field model in calculating the relaxation time at the phase interface is identified and an approximation is proposed to ensure the consistency with the phase-field model. It is also shown that the commonly used equilibrium velocity boundary for the binary fluid LB scheme does not conserve momentum at the wall boundary and a modified scheme is developed to ensure the momentum conservation at the boundary. In addition, a geometric formulation of the wetting boundary condition is proposed to replace the popular surface energy formulation and results show that the geometric approach enforces the prescribed contact angle better than the surface energy formulation in both static and dynamic wetting. The proposed LB formulation is applied to simulating droplet impingement dynamics in three dimensions and results are compared to those obtained with the continuous phase-field model, the LB simulations reported in the literature, and experimental data from the literature. The results show that the proposed LB simulation approach yields not only a significant speed improvement over the phase-field model in simulating droplet impingement dynamics on a submillimeter length scale, but also better accuracy than both the phase-field model and the previously reported LB techniques when compared to experimental data. Upon validation, the proposed LB modeling methodology is applied to the study of multiple-droplet impingement and interactions in three dimensions, which demonstrates its powerful capability of simulating extremely complex interface

  14. Electrostatic modulation of periodic potentials in a two-dimensional electron gas: From antidot lattice to quantum dot lattice

    SciTech Connect

    Goswami, Srijit; Aamir, Mohammed Ali; Shamim, Saquib; Ghosh, Arindam; Siegert, Christoph; Farrer, Ian; Ritchie, David A.; Pepper, Michael

    2013-12-04

    We use a dual gated device structure to introduce a gate-tuneable periodic potential in a GaAs/AlGaAs two dimensional electron gas (2DEG). Using only a suitable choice of gate voltages we can controllably alter the potential landscape of the bare 2DEG, inducing either a periodic array of antidots or quantum dots. Antidots are artificial scattering centers, and therefore allow for a study of electron dynamics. In particular, we show that the thermovoltage of an antidot lattice is particularly sensitive to the relative positions of the Fermi level and the antidot potential. A quantum dot lattice, on the other hand, provides the opportunity to study correlated electron physics. We find that its current-voltage characteristics display a voltage threshold, as well as a power law scaling, indicative of collective Coulomb blockade in a disordered background.

  15. Lattice based Kinetic Monte Carlo Simulations of a complex chemical reaction network

    NASA Astrophysics Data System (ADS)

    Danielson, Thomas; Savara, Aditya; Hin, Celine

    Lattice Kinetic Monte Carlo (KMC) simulations offer a powerful alternative to using ordinary differential equations for the simulation of complex chemical reaction networks. Lattice KMC provides the ability to account for local spatial configurations of species in the reaction network, resulting in a more detailed description of the reaction pathway. In KMC simulations with a large number of reactions, the range of transition probabilities can span many orders of magnitude, creating subsets of processes that occur more frequently or more rarely. Consequently, processes that have a high probability of occurring may be selected repeatedly without actually progressing the system (i.e. the forward and reverse process for the same reaction). In order to avoid the repeated occurrence of fast frivolous processes, it is necessary to throttle the transition probabilities in such a way that avoids altering the overall selectivity. Likewise, as the reaction progresses, new frequently occurring species and reactions may be introduced, making a dynamic throttling algorithm a necessity. We present a dynamic steady-state detection scheme with the goal of accurately throttling rate constants in order to optimize the KMC run time without compromising the selectivity of the reaction network. The algorithm has been applied to a large catalytic chemical reaction network, specifically that of methanol oxidative dehydrogenation, as well as additional pathways on CeO2(111) resulting in formaldehyde, CO, methanol, CO2, H2 and H2O as gas products.

  16. Lattice Boltzmann Simulations of Evaporating Droplets with Nanoparticles

    NASA Astrophysics Data System (ADS)

    Zhao, Mingfei; Yong, Xin

    2016-11-01

    Elucidating the nanoparticle dynamics in drying droplets provides fundamental hydrodynamic insight into the evaporation-induced self-assembly, which is of great importance to materials printing and thin film processing. We develop a free-energy-based multiphase lattice Boltzmann model coupled with Lagrangian particle tracking to simulate evaporating particle-laden droplets on a solid substrate with specified wetting behavior. This work focuses on the interplay between the evaporation-driven advection and the self-organization of nanoparticles inside the droplet and at the droplet surface. For static droplets, the different parameters, fluid-particle interaction strength and particle number, governing the nanoparticle-droplet dynamics are systematically investigated, such as particle radial and circumferential distribution. We clarify the effect of nanoparticle presence on the droplet surface tension and wetting behavior. For evaporating droplets, we observe how droplet evaporation modulates the self-assembly of nanoparticles when the droplet has different static contact angles and hysteresis windows. We also confirm that the number of nanoparticles at the liquid-vapor interface influences the evaporation flux at the liquid-vapor interface.

  17. Digital Quantum Simulation of Z2 Lattice Gauge Theories with Dynamical Fermionic Matter

    NASA Astrophysics Data System (ADS)

    Zohar, Erez; Farace, Alessandro; Reznik, Benni; Cirac, J. Ignacio

    2017-02-01

    We propose a scheme for digital quantum simulation of lattice gauge theories with dynamical fermions. Using a layered optical lattice with ancilla atoms that can move and interact with the other atoms (simulating the physical degrees of freedom), we obtain a stroboscopic dynamics which yields the four-body plaquette interactions, arising in models with (2 +1 ) and higher dimensions, without the use of perturbation theory. As an example we show how to simulate a Z2 model in (2 +1 ) dimensions.

  18. Ising model simulation in directed lattices and networks

    NASA Astrophysics Data System (ADS)

    Lima, F. W. S.; Stauffer, D.

    2006-01-01

    On directed lattices, with half as many neighbours as in the usual undirected lattices, the Ising model does not seem to show a spontaneous magnetisation, at least for lower dimensions. Instead, the decay time for flipping of the magnetisation follows an Arrhenius law on the square and simple cubic lattice. On directed Barabási-Albert networks with two and seven neighbours selected by each added site, Metropolis and Glauber algorithms give similar results, while for Wolff cluster flipping the magnetisation decays exponentially with time.

  19. Lattice gas dynamics: application to driven vortices in two dimensional superconductors.

    PubMed

    Gotcheva, Violeta; Wang, Albert T J; Teitel, S

    2004-06-18

    A continuous time Monte Carlo lattice gas dynamics is developed to model driven steady states of vortices in two dimensional superconducting networks. Dramatic differences are found when compared to a simpler Metropolis dynamics. Subtle finite size effects are found at low temperature, with a moving smectic that becomes unstable to an anisotropic liquid on sufficiently large length scales.

  20. Retained Gas Sampler Calibration and Simulant Tests

    SciTech Connect

    CRAWFORD, B.A.

    2000-01-05

    This test plan provides a method for calibration of the retained gas sampler (RGS) for ammonia gas analysis. Simulant solutions of ammonium hydroxide at known concentrations will be diluted with isotopically labeled 0.04 M ammonium hydroxide solution. Sea sand solids will also be mixed with ammonium hydroxide solution and diluent to determine the accuracy of the system for ammonia gas analysis.

  1. Multi-phase micro-scale flow simulation in the electrodes of a PEM fuel cell by lattice Boltzmann method

    NASA Astrophysics Data System (ADS)

    Park, J.; Li, X.

    The gas diffusion layer of a polymer electrolyte membrane (PEM) fuel cell is a porous medium generally made of carbon cloth or paper. The gas diffusion layer has been modeled conventionally as a homogeneous porous medium with a constant permeability in the literature of PEM fuel cell. However, in fact, the permeability of such fibrous porous medium is strongly affected by the fiber orientation having non-isotropic permeability. In this work, the lattice Boltzmann (LB) method is applied to the multi-phase flow phenomenon in the inhomogeneous gas diffusion layer of a PEM fuel cell. The inhomogeneous porous structure of the carbon cloth and carbon paper has been modeled as void space and porous area using Stokes/Brinkman formulation and void space and impermeable fiber distributions obtained from various microscopic images. The permeability of the porous medium is calculated and compared to the experimental measurements in literature showing a good agreement. Simulation results for various fiber distributions indicate that the permeability of the medium is strongly influenced by the effect of fiber orientation. Present lattice Boltzmann flow models are applied to the multi-phase flow simulations by incorporating multi-component LB model with inter-particle interaction forces. The model successfully simulates the complicated unsteady behaviors of liquid droplet motion in the porous medium providing a useful tool to investigate the mechanism of liquid water accumulation/removal in a gas diffusion layer of a PEM fuel cell.

  2. Site-Resolved Quantum Simulation of Fermion Lattice Problems

    DTIC Science & Technology

    2011-04-01

    magnetism and superfluidity in square lattices. En route to this goal, we have constructed an ultra-high vacuum system, assembled laser cooling...in square lattices. En route to this goal, we have constructed an ultra-high vacuum system, assembled laser cooling systems, tested high-resolution...a dedicated vacuum architecture with sub-millimeter working distances; the use of ultraviolet light to image atom, instead of standard infrared

  3. A Semi-Implicit Lattice Method for Simulating Flow

    SciTech Connect

    Rector, David R.; Stewart, Mark L.

    2010-09-20

    We propose a new semi-implicit lattice numerical method for modeling fluid flow that depends only on local primitive variable information (density, pressure, velocity) and not on relaxed upstream distribution function values. This method has the potential for reducing parallel communication and permitting larger time steps compared to the lattice Boltzmann method. The lid-driven cavity is modeled to demonstrate the accuracy of the method.

  4. A lattice-Boltzman model for noble gas diffusion

    NASA Astrophysics Data System (ADS)

    Cassata, W. S.; Huber, C.; Renne, P. R.

    2010-12-01

    Thermochronometry by the 40Ar/39Ar, 4He/3He, and (U-Th)/He techniques provides insights into a array of planetary processes that span immense time and temperature regimes, from rapid and high temperature asteroid impact events to mountain uplift occurring over plate tectonic timescales at near surface temperatures. Thermal modeling has expanded from simple calculations for quantifying diffusion from a single spherical domain or log normal distributions of domains to include crystals having discrete domain distributions, fast diffusion pathways, diffusive anisotropy, complex crystal geometries, alpha damage, and alpha ejection. Despite these advances, our understanding of diffusion within crystals that have complex microstructural features (e.g., exsolution and diffusive sinks) or highly asymmetric concentration gradients remains fragmentary. Improved computational speeds now enable thermochronologists to quantitatively explore many such problems. We have developed a code based on the lattice-Boltzmann (LB) method to model diffusion from a variety of complex 2-D geometries having isotropic, temperature-independent anisotropic, and temperature-dependent anisotropic diffusivity. We utilize the LB diffusion code to examine the effects of non-zero concentration boundaries, fast diffusion pathways, diffusive sinks, exsolution lamellae, asymmetrical concentration distributions, and temperature gradients on calculated diffusion parameters, age data, and inferred thermal histories. Animations and geological examples illustrate the applicability of the code to natural settings.

  5. Morphology of Gas Release in Physical Simulants

    SciTech Connect

    Daniel, Richard C.; Burns, Carolyn A.; Crawford, Amanda D.; Hylden, Laura R.; Bryan, Samuel A.; MacFarlan, Paul J.; Gauglitz, Phillip A.

    2014-07-03

    This report documents testing activities conducted as part of the Deep Sludge Gas Release Event Project (DSGREP). The testing described in this report focused on evaluating the potential retention and release mechanisms of hydrogen bubbles in underground radioactive waste storage tanks at Hanford. The goal of the testing was to evaluate the rate, extent, and morphology of gas release events in simulant materials. Previous, undocumented scoping tests have evidenced dramatically different gas release behavior from simulants with similar physical properties. Specifically, previous gas release tests have evaluated the extent of release of 30 Pa kaolin and 30 Pa bentonite clay slurries. While both materials are clays and both have equivalent material shear strength using a shear vane, it was found that upon stirring, gas was released immediately and completely from bentonite clay slurry while little if any gas was released from the kaolin slurry. The motivation for the current work is to replicate these tests in a controlled quality test environment and to evaluate the release behavior for another simulant used in DSGREP testing. Three simulant materials were evaluated: 1) a 30 Pa kaolin clay slurry, 2) a 30 Pa bentonite clay slurry, and 3) Rayleigh-Taylor (RT) Simulant (a simulant designed to support DSGREP RT instability testing. Entrained gas was generated in these simulant materials using two methods: 1) application of vacuum over about a 1-minute period to nucleate dissolved gas within the simulant and 2) addition of hydrogen peroxide to generate gas by peroxide decomposition in the simulants over about a 16-hour period. Bubble release was effected by vibrating the test material using an external vibrating table. When testing with hydrogen peroxide, gas release was also accomplished by stirring of the simulant.

  6. Lattice model theory of the equation of state covering the gas, liquid, and solid phases

    NASA Technical Reports Server (NTRS)

    Bonavito, N. L.; Tanaka, T.; Chan, E. M.; Horiguchi, T.; Foreman, J. C.

    1975-01-01

    The three stable states of matter and the corresponding phase transitions were obtained with a single model. Patterned after Lennard-Jones and Devonshires's theory, a simple cubic lattice model containing two fcc sublattices (alpha and beta) is adopted. The interatomic potential is taken to be the Lennard-Jones (6-12) potential. Employing the cluster variation method, the Weiss and the pair approximations on the lattice gas failed to give the correct phase diagrams. Hybrid approximations were devised to describe the lattice term in the free energy. A lattice vibration term corresponding to a free volume correction is included semi-phenomenologically. The combinations of the lattice part and the free volume part yield the three states and the proper phase diagrams. To determine the coexistence regions, the equalities of the pressure and Gibbs free energy per molecule of the coexisting phases were utilized. The ordered branch of the free energy gives rise to the solid phase while the disordered branch yields the gas and liquid phases. It is observed that the triple point and the critical point quantities, the phase diagrams and the coexistence regions plotted are in good agreement with the experimental values and graphs for argon.

  7. Emergent structure in a dipolar Bose gas in a one-dimensional lattice

    SciTech Connect

    Wilson, Ryan M.; Bohn, John L.

    2011-02-15

    We consider an ultracold dipolar Bose gas in a one-dimensional lattice. For a sufficiently large lattice recoil energy, such a system becomes a series of nonoverlapping Bose-Einstein condensates that interact via the long-range dipole-dipole interaction (ddi). We model this system via a coupled set of nonlocal Gross-Pitaevskii equations (GPEs) for lattices of both infinite and finite extent. We find significantly modified stability properties in the lattice due to the softening of a discrete roton-like mode, as well as ''islands'' in parameter space where biconcave densities are predicted to exist and that only exist in the presence of the other condensates on the lattice. We solve for the elementary excitations of the system to check the dynamical stability of these solutions and to uncover the nature of their collapse. By solving a coupled set of GPEs exactly on a full numeric grid, we show that this emergent biconcave structure can be realized in a finite lattice with atomic {sup 52}Cr.

  8. Nanoscale simulation of shale transport properties using the lattice Boltzmann method: Permeability and diffusivity

    SciTech Connect

    Chen, Li; Zhang, Lei; Kang, Qinjun; Viswanathan, Hari S.; Yao, Jun; Tao, Wenquan

    2015-01-28

    Here, porous structures of shales are reconstructed using the markov chain monte carlo (MCMC) method based on scanning electron microscopy (SEM) images of shale samples from Sichuan Basin, China. Characterization analysis of the reconstructed shales is performed, including porosity, pore size distribution, specific surface area and pore connectivity. The lattice Boltzmann method (LBM) is adopted to simulate fluid flow and Knudsen diffusion within the reconstructed shales. Simulation results reveal that the tortuosity of the shales is much higher than that commonly employed in the Bruggeman equation, and such high tortuosity leads to extremely low intrinsic permeability. Correction of the intrinsic permeability is performed based on the dusty gas model (DGM) by considering the contribution of Knudsen diffusion to the total flow flux, resulting in apparent permeability. The correction factor over a range of Knudsen number and pressure is estimated and compared with empirical correlations in the literature. We find that for the wide pressure range investigated, the correction factor is always greater than 1, indicating Knudsen diffusion always plays a role on shale gas transport mechanisms in the reconstructed shales. Specifically, we found that most of the values of correction factor fall in the slip and transition regime, with no Darcy flow regime observed.

  9. Nanoscale simulation of shale transport properties using the lattice Boltzmann method: Permeability and diffusivity

    DOE PAGES

    Chen, Li; Zhang, Lei; Kang, Qinjun; ...

    2015-01-28

    Here, porous structures of shales are reconstructed using the markov chain monte carlo (MCMC) method based on scanning electron microscopy (SEM) images of shale samples from Sichuan Basin, China. Characterization analysis of the reconstructed shales is performed, including porosity, pore size distribution, specific surface area and pore connectivity. The lattice Boltzmann method (LBM) is adopted to simulate fluid flow and Knudsen diffusion within the reconstructed shales. Simulation results reveal that the tortuosity of the shales is much higher than that commonly employed in the Bruggeman equation, and such high tortuosity leads to extremely low intrinsic permeability. Correction of the intrinsicmore » permeability is performed based on the dusty gas model (DGM) by considering the contribution of Knudsen diffusion to the total flow flux, resulting in apparent permeability. The correction factor over a range of Knudsen number and pressure is estimated and compared with empirical correlations in the literature. We find that for the wide pressure range investigated, the correction factor is always greater than 1, indicating Knudsen diffusion always plays a role on shale gas transport mechanisms in the reconstructed shales. Specifically, we found that most of the values of correction factor fall in the slip and transition regime, with no Darcy flow regime observed.« less

  10. Nanoscale simulation of shale transport properties using the lattice Boltzmann method: permeability and diffusivity

    PubMed Central

    Chen, Li; Zhang, Lei; Kang, Qinjun; Viswanathan, Hari S.; Yao, Jun; Tao, Wenquan

    2015-01-01

    Porous structures of shales are reconstructed using the markov chain monte carlo (MCMC) method based on scanning electron microscopy (SEM) images of shale samples from Sichuan Basin, China. Characterization analysis of the reconstructed shales is performed, including porosity, pore size distribution, specific surface area and pore connectivity. The lattice Boltzmann method (LBM) is adopted to simulate fluid flow and Knudsen diffusion within the reconstructed shales. Simulation results reveal that the tortuosity of the shales is much higher than that commonly employed in the Bruggeman equation, and such high tortuosity leads to extremely low intrinsic permeability. Correction of the intrinsic permeability is performed based on the dusty gas model (DGM) by considering the contribution of Knudsen diffusion to the total flow flux, resulting in apparent permeability. The correction factor over a range of Knudsen number and pressure is estimated and compared with empirical correlations in the literature. For the wide pressure range investigated, the correction factor is always greater than 1, indicating Knudsen diffusion always plays a role on shale gas transport mechanisms in the reconstructed shales. Specifically, we found that most of the values of correction factor fall in the slip and transition regime, with no Darcy flow regime observed. PMID:25627247

  11. Nanoscale simulation of shale transport properties using the lattice Boltzmann method: permeability and diffusivity.

    PubMed

    Chen, Li; Zhang, Lei; Kang, Qinjun; Viswanathan, Hari S; Yao, Jun; Tao, Wenquan

    2015-01-28

    Porous structures of shales are reconstructed using the markov chain monte carlo (MCMC) method based on scanning electron microscopy (SEM) images of shale samples from Sichuan Basin, China. Characterization analysis of the reconstructed shales is performed, including porosity, pore size distribution, specific surface area and pore connectivity. The lattice Boltzmann method (LBM) is adopted to simulate fluid flow and Knudsen diffusion within the reconstructed shales. Simulation results reveal that the tortuosity of the shales is much higher than that commonly employed in the Bruggeman equation, and such high tortuosity leads to extremely low intrinsic permeability. Correction of the intrinsic permeability is performed based on the dusty gas model (DGM) by considering the contribution of Knudsen diffusion to the total flow flux, resulting in apparent permeability. The correction factor over a range of Knudsen number and pressure is estimated and compared with empirical correlations in the literature. For the wide pressure range investigated, the correction factor is always greater than 1, indicating Knudsen diffusion always plays a role on shale gas transport mechanisms in the reconstructed shales. Specifically, we found that most of the values of correction factor fall in the slip and transition regime, with no Darcy flow regime observed.

  12. When is a quantum cellular automaton (QCA) a quantum lattice gas automaton (QLGA)?

    NASA Astrophysics Data System (ADS)

    Shakeel, Asif; Love, Peter J.

    2013-09-01

    Quantum cellular automata (QCA) are models of quantum computation of particular interest from the point of view of quantum simulation. Quantum lattice gas automata (QLGA - equivalently partitioned quantum cellular automata) represent an interesting subclass of QCA. QLGA have been more deeply analyzed than QCA, whereas general QCA are likely to capture a wider range of quantum behavior. Discriminating between QLGA and QCA is therefore an important question. In spite of much prior work, classifying which QCA are QLGA has remained an open problem. In the present paper we establish necessary and sufficient conditions for unbounded, finite QCA (finitely many active cells in a quiescent background) to be QLGA. We define a local condition that classifies those QCA that are QLGA, and we show that there are QCA that are not QLGA. We use a number of tools from functional analysis of separable Hilbert spaces and representation theory of associative algebras that enable us to treat QCA on finite but unbounded configurations in full detail.

  13. Quadrupole deformation of electron shells in the lattice dynamics of compressed rare-gas crystals

    NASA Astrophysics Data System (ADS)

    Troitskaya, E. P.; Chabanenko, Val. V.; Zhikharev, I. V.; Gorbenko, Ie. Ie.; Pilipenko, E. A.

    2012-06-01

    The lattice dynamics of rare-gas crystals has been constructed taking into account the deformation of electron shells of the atoms of the dipole and quadrupole types, depending on the displacement of the nuclei. The obtained equations of lattice vibrations have been investigated in the long-wavelength approximation. The role played by the three-body interaction and the deformation of the electron shells in the violation of the Cauchy relation has been discussed. The calculated Birch elastic moduli for Xe and deviations from the Cauchy relation are in good agreement with the available experimental data over a wide range of pressures.

  14. Cluster evolution and critical cluster sizes for the square and triangular lattice Ising models using lattice animals and Monte Carlo simulations

    NASA Astrophysics Data System (ADS)

    Eising, G.; Kooi, B. J.

    2012-06-01

    Growth and decay of clusters at temperatures below Tc have been studied for a two-dimensional Ising model for both square and triangular lattices using Monte Carlo (MC) simulations and the enumeration of lattice animals. For the lattice animals, all unique cluster configurations with their internal bonds were identified up to 25 spins for the triangular lattice and up to 29 spins for the square lattice. From these configurations, the critical cluster sizes for nucleation have been determined based on two (thermodynamic) definitions. From the Monte Carlo simulations, the critical cluster size is also obtained by studying the decay and growth of inserted, most compact clusters of different sizes. A good agreement is found between the results from the MC simulations and one of the definitions of critical size used for the lattice animals at temperatures T > ˜0.4 Tc for the square lattice and T > ˜0.2 Tc for the triangular lattice (for the range of external fields H considered). At low temperatures (T ≈ 0.2 Tc for the square lattice and T ≈ 0.1 Tc for the triangular lattice), magic numbers are found in the size distributions during the MC simulations. However, these numbers are not present in the critical cluster sizes based on the MC simulations, as they are present for the lattice animal data. In order to achieve these magic numbers in the critical cluster sizes based on the MC simulation, the temperature has to be reduced further to T ≈ 0.15 Tc for the square lattice. The observed evolution of magic numbers as a function of temperature is rationalized in the present work.

  15. Lattice Boltzmann Method for Liquid-Gas-Particle Systems with Compact Discretization

    NASA Astrophysics Data System (ADS)

    Lee, Taehun; Farokhirad, Samaneh

    2015-11-01

    We have developed a liquid-gas-particle (LGP) lattice Boltzmann method (LBM) that utilizes only the nearest neighbor lattice sites for the computation of intermolecular forcing terms. Previous LGP-LBM requires larger number of lattice sites to model the interaction of fluid interfaces with immersed solid particles. This makes the treatment of contact line on a particle cumbersome when the partially wetting particle interacts with liquid-gas interface. The new model is capable of suppressing spurious currents at equilibrium. Many existing multi-component solvers suffer from spurious currents and the inability to employ components with sufficiently large density differences due to stability issues. Due to their finite size and wetting properties, particles deform an interface locally, which can lead to capillary interactions that dramatically alter the behavior of the system, relative to the particle-free case. We will present the liquid-gas-particle algorithm and its validations, which include two-particles on a flat liquid-gas interface approaching each other due to capillary effects, and a particle-laden drop impact with various impaction velocities.

  16. Simulant Gas Test Technique Feasibility

    DTIC Science & Technology

    1990-05-01

    constant y shock pressure. The test time is evaluated conservatively from the difference in arrival times at the expansion nozzle between the incident...relation for a constant y. The value of y at the supply gas conditions is used in this expression and a rapidly convergent Newton-Raphson iteration method...dimensional flow property/Mach number relations with assumed constant y and from the gas mixture equation of state. In all of the calculations in the present

  17. Flow Simulation Around Cambered Airfoil by Using Conformal Mapping and Intermediate Domain in Lattice Boltzmann Method

    NASA Astrophysics Data System (ADS)

    Poozesh, Amin; Mirzaei, Masoud

    2017-01-01

    In this paper the developed interpolation lattice Boltzmann method is used for simulation of unsteady fluid flow. It combines the desirable features of the lattice Boltzmann and the Joukowski transformation methods. This approach has capability to simulate flow around curved boundary geometries such as airfoils in a body fitted grid system. Simulation of unsteady flow around a cambered airfoil in a non-uniform grid for the first time is considered to show the capability of this method for modeling of fluid flow around complex geometries and complicated long-term periodic flow phenomena. The developed solver is also coupled with a fast adaptive grid generator. In addition, the new approach retains all the advantages of the standard lattice Boltzmann method. The Strouhal number, the pressure, the drag and the lift coefficients obtained from the simulations agree well with classical computational fluid dynamics simulations. Numerical studies for various test cases illustrate the strength of this new approach.

  18. Lattice-Boltzmann-Langevin simulations of binary mixtures.

    PubMed

    Thampi, Sumesh P; Pagonabarraga, Ignacio; Adhikari, R

    2011-10-01

    We report a hybrid numerical method for the solution of the Model H fluctuating hydrodynamic equations for binary mixtures. The momentum conservation equations with Landau-Lifshitz stresses are solved using the fluctuating lattice Boltzmann equation while the order parameter conservation equation with Langevin fluxes is solved using stochastic method of lines. Two methods, based on finite difference and finite volume, are proposed for spatial discretization of the order parameter equation. Special care is taken to ensure that the fluctuation-dissipation theorem is maintained at the lattice level in both cases. The methods are benchmarked by comparing static and dynamic correlations and excellent agreement is found between analytical and numerical results. The Galilean invariance of the model is tested and found to be satisfactory. Thermally induced capillary fluctuations of the interface are captured accurately, indicating that the model can be used to study nonlinear fluctuations.

  19. Lattice-free models of cell invasion: discrete simulations and travelling waves.

    PubMed

    Plank, Michael J; Simpson, Matthew J

    2013-11-01

    Invasion waves of cells play an important role in development, disease, and repair. Standard discrete models of such processes typically involve simulating cell motility, cell proliferation, and cell-to-cell crowding effects in a lattice-based framework. The continuum-limit description is often given by a reaction-diffusion equation that is related to the Fisher-Kolmogorov equation. One of the limitations of a standard lattice-based approach is that real cells move and proliferate in continuous space and are not restricted to a predefined lattice structure. We present a lattice-free model of cell motility and proliferation, with cell-to-cell crowding effects, and we use the model to replicate invasion wave-type behaviour. The continuum-limit description of the discrete model is a reaction-diffusion equation with a proliferation term that is different from lattice-based models. Comparing lattice-based and lattice-free simulations indicates that both models lead to invasion fronts that are similar at the leading edge, where the cell density is low. Conversely, the two models make different predictions in the high-density region of the domain, well behind the leading edge. We analyse the continuum-limit description of the lattice-based and lattice-free models to show that both give rise to invasion wave type solutions that move with the same speed but have very different shapes. We explore the significance of these differences by calibrating the parameters in the standard Fisher-Kolmogorov equation using data from the lattice-free model. We conclude that estimating parameters using this kind of standard procedure can produce misleading results.

  20. Simulating Photons and Plasmons in a Three-dimensional Lattice

    SciTech Connect

    Pletzer, A.; Shvets, G.

    2002-09-03

    Three-dimensional metallic photonic structures are studied using a newly developed mixed finite element-finite difference (FE-FD) code, Curly3d. The code solves the vector Helmholtz equation as an eigenvalue problem in the unit cell of a triply periodic lattice composed of conductors and/or dielectrics. The mixed FE-FD discretization scheme ensures rapid numerical convergence of the eigenvalue and allows the code to run at low resolution. Plasmon and photonic band structure calculations are presented.

  1. Driven optical lattices as strong-field simulators

    SciTech Connect

    Arlinghaus, Stephan; Holthaus, Martin

    2010-06-15

    We argue that ultracold atoms in strongly shaken optical lattices can be subjected to conditions similar to those experienced by electrons in laser-irradiated crystalline solids, but without introducing secondary polarization effects. As a consequence, one can induce nonperturbative multiphoton-like resonances due to the mutual penetration of ac-Stark-shifted Bloch bands. These phenomena can be detected with a combination of currently available laboratory techniques.

  2. Lattice Boltzmann Simulation of Multiphase Transport in Nanostructured PEM Fuel Cells

    NASA Astrophysics Data System (ADS)

    Stiles, Christopher D.

    As the fossil fuel crisis becomes more critical, it is imperative to develop renewable sources of power generation. Polymer electrolyte membrane (PEM) fuel cells are considered a viable option. However, the cost of the platinum catalyst has hindered their commercialization. PEM fuel cells with platinum loading of >0.4 mg cm2 are common. Efforts towards further reducing this loading are currently underway utilizing nanostructured electrodes. A consequence of increased platinum utilization per unit area and thinner nanostructured electrodes is flooding, which is detrimental to fuel cell performance. Flooding causes a two-fold impact on cell performance: a drop in cell voltage and a rise in parasitic pumping power to overcome the increased pressure drop, which together result in a significant reduction in system efficiency. Proper water management is therefore crucial for optimum performance of the fuel cell and also for enhancing membrane durability. The goal of this thesis is to simulate the multiphase fluid transport in the nanostructured PEMFC of H2O in air with realistic density ratios. In order to pursue this goal, the ability of the pseudopotential based multiphase lattice Boltzmann method to realistically model the coexistence of the gas and liquid phases of H2O at low temperatures is explored. This method is expanded to include a gas mixture of O2 and N 2 into the multiphase H2O systems. Beginning with the examination of the phase transition region described by the current implementation of the multiphase pseudopotential lattice Boltzmann model. Following this, a modified form of the pressure term with the use of a scalar multiplier kappa for the Peng-Robinson equation of state is thoroughly investigated. This method proves to be very effective at enabling numerically stable simulations at low temperatures with large density ratios. It is found that for decreasing values of kappa, this model leads to an increase in multiphase interface thickness and a

  3. Finite-temperature phase transitions in lattice QCD with Langevin simulation

    SciTech Connect

    Fukugita, M.; Ukawa, A.

    1988-09-15

    This article presents the result of Langevin simulation studies of finite-temperature behavior of QCD for a various number of flavor species. Most of the simulations employ an 8/sup 3/ x 4 lattice. A full description is made of the data and the identification problem of a first-order phase transition. The systematic bias problem is also investigated.

  4. Diffusion dominated evaporation in multicomponent lattice Boltzmann simulations

    NASA Astrophysics Data System (ADS)

    Hessling, Dennis; Xie, Qingguang; Harting, Jens

    2017-02-01

    We present a diffusion dominated evaporation model using the popular pseudopotential multicomponent lattice Boltzmann method introduced by Shan and Chen. With an analytical computation of the diffusion coefficients, we demonstrate that Fick's law is obeyed. We then validate the applicability of our model by demonstrating the agreement of the time evolution of the interface position of an evaporating planar film to the analytical prediction. Furthermore, we study the evaporation of a freely floating droplet and confirm that the effect of Laplace pressure is significant for predicting the time evolution of small droplet radii.

  5. Simulation of waves of partial discharges in a chain of gas inclusions located in condensed dielectrics

    NASA Astrophysics Data System (ADS)

    Kupershtokh, A. L.; Karpov, D. I.

    2016-10-01

    A stochastic model of partial discharges inside gas inclusions in condensed dielectrics was developed. The possibility of a "relay-race" wave propagation mechanism of partial discharges in a linear chain of gas inclusions is shown. The lattice Boltzmann method is successfully implemented for three-dimensional computer simulations of flows of dielectric fluid with bubbles. Growth and elongation of bubbles in a liquid dielectric under the action of a strong electric field are simulated. The physical model of propagation of partial discharges along a chain of gas bubbles in a liquid is formulated.

  6. Large-scale Monte Carlo simulations for the depinning transition in Ising-type lattice models

    NASA Astrophysics Data System (ADS)

    Si, Lisha; Liao, Xiaoyun; Zhou, Nengji

    2016-12-01

    With the developed "extended Monte Carlo" (EMC) algorithm, we have studied the depinning transition in Ising-type lattice models by extensive numerical simulations, taking the random-field Ising model with a driving field and the driven bond-diluted Ising model as examples. In comparison with the usual Monte Carlo method, the EMC algorithm exhibits greater efficiency of the simulations. Based on the short-time dynamic scaling form, both the transition field and critical exponents of the depinning transition are determined accurately via the large-scale simulations with the lattice size up to L = 8912, significantly refining the results in earlier literature. In the strong-disorder regime, a new universality class of the Ising-type lattice model is unveiled with the exponents β = 0.304(5) , ν = 1.32(3) , z = 1.12(1) , and ζ = 0.90(1) , quite different from that of the quenched Edwards-Wilkinson equation.

  7. SPILADY: A parallel CPU and GPU code for spin-lattice magnetic molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Ma, Pui-Wai; Dudarev, S. L.; Woo, C. H.

    2016-10-01

    Spin-lattice dynamics generalizes molecular dynamics to magnetic materials, where dynamic variables describing an evolving atomic system include not only coordinates and velocities of atoms but also directions and magnitudes of atomic magnetic moments (spins). Spin-lattice dynamics simulates the collective time evolution of spins and atoms, taking into account the effect of non-collinear magnetism on interatomic forces. Applications of the method include atomistic models for defects, dislocations and surfaces in magnetic materials, thermally activated diffusion of defects, magnetic phase transitions, and various magnetic and lattice relaxation phenomena. Spin-lattice dynamics retains all the capabilities of molecular dynamics, adding to them the treatment of non-collinear magnetic degrees of freedom. The spin-lattice dynamics time integration algorithm uses symplectic Suzuki-Trotter decomposition of atomic coordinate, velocity and spin evolution operators, and delivers highly accurate numerical solutions of dynamic evolution equations over extended intervals of time. The code is parallelized in coordinate and spin spaces, and is written in OpenMP C/C++ for CPU and in CUDA C/C++ for Nvidia GPU implementations. Temperatures of atoms and spins are controlled by Langevin thermostats. Conduction electrons are treated by coupling the discrete spin-lattice dynamics equations for atoms and spins to the heat transfer equation for the electrons. Worked examples include simulations of thermalization of ferromagnetic bcc iron, the dynamics of laser pulse demagnetization, and collision cascades.

  8. Lattice Boltzmann simulations of convection heat transfer in porous media

    NASA Astrophysics Data System (ADS)

    Liu, Qing; He, Ya-Ling

    2017-01-01

    A non-orthogonal multiple-relaxation-time (MRT) lattice Boltzmann (LB) method is developed to study convection heat transfer in porous media at the representative elementary volume scale based on the generalized non-Darcy model. In the method, two different LB models are constructed: one is constructed in the framework of the double-distribution-function approach, and the other is constructed in the framework of the hybrid approach. In particular, the transformation matrices used in the MRT-LB models are non-orthogonal matrices. The present method is applied to study mixed convection flow in a porous channel and natural convection flow in a porous cavity. It is found that the numerical results are in good agreement with the analytical solutions and/or other results reported in previous studies. Furthermore, the non-orthogonal MRT-LB method shows better numerical stability in comparison with the BGK-LB method.

  9. Simulating Dirac fermions with Abelian and non-Abelian gauge fields in optical lattices

    SciTech Connect

    Alba, E.; Fernandez-Gonzalvo, X.; Mur-Petit, J.; Garcia-Ripoll, J.J.; Pachos, J.K.

    2013-01-15

    In this work we present an optical lattice setup to realize a full Dirac Hamiltonian in 2+1 dimensions. We show how all possible external potentials coupled to the Dirac field can arise from perturbations of the existing couplings of the honeycomb lattice pattern. This greatly simplifies the proposed implementations, requiring only spatial modulations of the intensity of the laser beams to induce complex non-Abelian potentials. We finally suggest several experiments to observe the properties of the quantum field theory in the setup. - Highlights: Black-Right-Pointing-Pointer This work provides a very flexible setup for simulating Dirac fermions. Black-Right-Pointing-Pointer The manuscript contains a detailed study of optical lattice deformations. Black-Right-Pointing-Pointer The link between lattice deformations and effective gauge Hamiltonians is studied.

  10. A classical simulation of nonlinear Jaynes-Cummings and Rabi models in photonic lattices: comment.

    PubMed

    Lo, C F

    2014-01-27

    Recently Rodriguez-Lara et al. [Opt. Express 21(10), 12888 (2013)] proposed a classical simulation of the dynamics of the nonlinear Rabi model by propagating classical light fields in a set of two photonic lattices. However, the nonlinear Rabi model has already been rigorously proven to be undefined by Lo [Quantum Semiclass. Opt. 10, L57 (1998)]. Hence, the proposed classical simulation is actually not applicable to the nonlinear Rabi model and the simulation results are completely invalid.

  11. Effects of Atomistic Domain Size on Hybrid Lattice Boltzmann-Molecular Dynamics Simulations of Dense Fluids

    NASA Astrophysics Data System (ADS)

    Dupuis, A.; Koumoutsakos, P.

    We present a convergence study for a hybrid Lattice Boltzmann-Molecular Dynamics model for the simulation of dense liquids. Time and length scales are decoupled by using an iterative Schwarz domain decomposition algorithm. The velocity field from the atomistic domain is introduced as forcing terms to the Lattice Boltzmann model of the continuum while the mean field of the continuum imposes mean field conditions for the atomistic domain. In the present paper we investigate the effect of varying the size of the atomistic subdomain in simulations of two dimensional flows of liquid argon past carbon nanotubes and assess the efficiency of the method.

  12. Micromagnetic simulations of interacting dipoles on an fcc lattice: application to nanoparticle assemblies.

    PubMed

    Plumer, M L; van Lierop, J; Southern, B W; Whitehead, J P

    2010-07-28

    Micromagnetic simulations are used to examine the effects of cubic and axial anisotropy, magnetostatic interactions and temperature on M-H loops for a collection of magnetic dipoles on fcc and sc lattices. We employ a simple model of interacting dipoles that represent single-domain particles in an attempt to explain recent experimental data on ordered arrays of magnetoferritin nanoparticles that demonstrate the crucial role of interactions between particles in an fcc lattice. Significant agreement between the simulation and experimental results is achieved, and the impact of intra-particle degrees of freedom and surface effects on thermal fluctuations is investigated.

  13. Excitation dynamics in a lattice Bose gas within the time-dependent Gutzwiller mean-field approach

    SciTech Connect

    Krutitsky, Konstantin V.; Navez, Patrick

    2011-09-15

    The dynamics of the collective excitations of a lattice Bose gas at zero temperature is systematically investigated using the time-dependent Gutzwiller mean-field approach. The excitation modes are determined within the framework of the linear-response theory as solutions of the generalized Bogoliubov-de Gennes equations valid in the superfluid and Mott-insulator phases at arbitrary values of parameters. The expression for the sound velocity derived in this approach coincides with the hydrodynamic relation. We calculate the transition amplitudes for the excitations in the Bragg scattering process and show that the higher excitation modes make significant contributions. We simulate the dynamics of the density perturbations and show that their propagation velocity in the limit of week perturbation is satisfactorily described by the predictions of the linear-response analysis.

  14. METC CFD simulations of hot gas filtration

    SciTech Connect

    O`Brien, T.J.

    1995-06-01

    Computational Fluid Dynamic (CFD) simulations of the fluid/particle flow in several hot gas filtration vessels will be presented. These simulations have been useful in designing filtration vessels and in diagnosing problems with filter operation. The simulations were performed using the commercial code FLUENT and the METC-developed code MFIX. Simulations of the initial configuration of the Karhula facility indicated that the dirty gas flow over the filter assemblage was very non-uniform. The force of the dirty gas inlet flow was inducing a large circulation pattern that caused flow around the candles to be in opposite directions on opposite sides of the vessel. By introducing a system of baffles, a more uniform flow pattern was developed. This modification may have contributed to the success of the project. Several simulations of configurations proposed by Industrial Filter and Pump were performed, varying the position of the inlet. A detailed resolution of the geometry of the candles allowed determination of the flow between the individual candles. Recent simulations in support of the METC/CeraMem Cooperative Research and Development Agreement have analyzed the flow in the vessel during the cleaning back-pulse. Visualization of experiments at the CeraMem cold-flow facility provided confidence in the use of CFD. Extensive simulations were then performed to assist in the design of the hot test facility being built by Ahlstrom/Pyropower. These tests are intended to demonstrate the CeraMem technology.

  15. Gas Stripping in the Simulated Pegasus Galaxy

    NASA Astrophysics Data System (ADS)

    Mercado, Francisco Javier; Samaniego, Alejandro; Wheeler, Coral; Bullock, James

    2017-01-01

    We utilize the hydrodynamic simulation code GIZMO to construct a non-cosmological idealized dwarf galaxy built to match the parameters of the observed Pegasus dwarf galaxy. This simulated galaxy will be used in a series of tests in which we will implement different methods of removing the dwarf’s gas in order to emulate the ram pressure stripping mechanism encountered by dwarf galaxies as they fall into more massive companion galaxies. These scenarios will be analyzed in order to determine the role that the removal of gas plays in rotational vs. dispersion support (Vrot/σ) of our galaxy.

  16. Lattice Boltzmann simulation of immiscible fluid displacement in porous media: Homogeneous versus heterogeneous pore network

    NASA Astrophysics Data System (ADS)

    Liu, Haihu; Zhang, Yonghao; Valocchi, Albert J.

    2015-05-01

    Injection of anthropogenic carbon dioxide (CO2) into geological formations is a promising approach to reduce greenhouse gas emissions into the atmosphere. Predicting the amount of CO2 that can be captured and its long-term storage stability in subsurface requires a fundamental understanding of multiphase displacement phenomena at the pore scale. In this paper, the lattice Boltzmann method is employed to simulate the immiscible displacement of a wetting fluid by a non-wetting one in two microfluidic flow cells, one with a homogeneous pore network and the other with a randomly heterogeneous pore network. We have identified three different displacement patterns, namely, stable displacement, capillary fingering, and viscous fingering, all of which are strongly dependent upon the capillary number (Ca), viscosity ratio (M), and the media heterogeneity. The non-wetting fluid saturation (Snw) is found to increase nearly linearly with logCa for each constant M. Increasing M (viscosity ratio of non-wetting fluid to wetting fluid) or decreasing the media heterogeneity can enhance the stability of the displacement process, resulting in an increase in Snw. In either pore networks, the specific interfacial length is linearly proportional to Snw during drainage with equal proportionality constant for all cases excluding those revealing considerable viscous fingering. Our numerical results confirm the previous experimental finding that the steady state specific interfacial length exhibits a linear dependence on Snw for either favorable (M ≥ 1) or unfavorable (M < 1) displacement, and the slope is slightly higher for the unfavorable displacement.

  17. Lattice Boltzmann Simulation Optimization on Leading Multicore Platforms

    SciTech Connect

    Williams, Samuel; Carter, Jonathan; Oliker, Leonid; Shalf, John; Yelick, Katherine

    2008-02-01

    We present an auto-tuning approach to optimize application performance on emerging multicore architectures. The methodology extends the idea of search-based performance optimizations, popular in linear algebra and FFT libraries, to application-specific computational kernels. Our work applies this strategy to a lattice Boltzmann application (LBMHD) that historically has made poor use of scalar microprocessors due to its complex data structures and memory access patterns. We explore one of the broadest sets of multicore architectures in the HPC literature, including the Intel Clovertown, AMD Opteron X2, Sun Niagara2, STI Cell, as well as the single core Intel Itanium2. Rather than hand-tuning LBMHD for each system, we develop a code generator that allows us identify a highly optimized version for each platform, while amortizing the human programming effort. Results show that our auto-tuned LBMHD application achieves up to a 14x improvement compared with the original code. Additionally, we present detailed analysis of each optimization, which reveal surprising hardware bottlenecks and software challenges for future multicore systems and applications.

  18. Classical simulation of infinite-size quantum lattice systems in two spatial dimensions.

    PubMed

    Jordan, J; Orús, R; Vidal, G; Verstraete, F; Cirac, J I

    2008-12-19

    We present an algorithm to simulate two-dimensional quantum lattice systems in the thermodynamic limit. Our approach builds on the projected entangled-pair state algorithm for finite lattice systems [F. Verstraete and J. I. Cirac, arxiv:cond-mat/0407066] and the infinite time-evolving block decimation algorithm for infinite one-dimensional lattice systems [G. Vidal, Phys. Rev. Lett. 98, 070201 (2007)10.1103/PhysRevLett.98.070201]. The present algorithm allows for the computation of the ground state and the simulation of time evolution in infinite two-dimensional systems that are invariant under translations. We demonstrate its performance by obtaining the ground state of the quantum Ising model and analyzing its second order quantum phase transition.

  19. Simulation of evaporation by an extension of the pseudopotential lattice Boltzmann method: a quantitative analysis.

    PubMed

    Márkus, Attila; Házi, Gábor

    2011-04-01

    An extension of the pseudopotential lattice Boltzmann method is introduced to simulate heat transfer problems involving phase transition. Using this model, evaporation through a plane interface and two-phase Poiseuille flow were simulated and the macroscopic jump conditions were utilized to evaluate the accuracy of the method. We have found that the simulation results are in very good agreement with the analytical solutions as far as we take into account the extent of the interface during the evaluation. Using the same model heterogeneous boiling was simulated taking into account the geometry of a cavity and the important features of the boiling process could be observed in the simulation results.

  20. Fluctuations in an ordered c (2×2) two-dimensional lattice-gas system with repulsive interactions

    NASA Astrophysics Data System (ADS)

    Argyrakis, P.; Chumak, A. A.; Maragakis, M.

    2005-06-01

    Fluctuations of the particle density in an ordered c(2×2) two-dimensional lattice-gas system are studied both analytically and by means of Monte Carlo simulations. The ordering is caused by a strong interparticle repulsive interaction resulting in the second order phase transition. The lattice of adsorption sites is divided into two sublattices (almost filled and almost empty sublattices) each of which contains a small number of structural “defects,” i.e., vacancies and excess particles. The relaxation of the correlation function of fluctuations turns out to be governed by two different functions. This peculiarity is to be contrasted with the traditional fluctuation theory which predicts the existence of a single damping constant, determined by the collective diffusion coefficient. A specific thesis of the proposed approach is that transport phenomena in ordered systems may be described in terms of both displacements and generation-recombination of structural defects. Accordingly, the correlation function of fluctuations depends on diffusion coefficients of two defect species as well as on the generation-recombination frequency. Our theory reduces to the usual one when fluctuations occur under local equilibrium conditions, i.e., for a sufficiently large size of probe areas and not too great values of interaction parameter. The analytical results agree well with those obtained in the Monte Carlo framework.

  1. Three-dimensional, off-lattice Monte-Carlo kinetics simulations of interstellar grain chemistry and ice structure

    SciTech Connect

    Garrod, Robin T.

    2013-12-01

    The first off-lattice Monte Carlo kinetics model of interstellar dust grain surface chemistry is presented. The positions of all surface particles are determined explicitly, according to the local potential minima resulting from the pair-wise interactions of contiguous atoms and molecules, rather than by a pre-defined lattice structure. The model is capable of simulating chemical kinetics on any arbitrary dust grain morphology, as determined by the user-defined positions of each individual dust grain atom. A simple method is devised for the determination of the most likely diffusion pathways and their associated energy barriers for surface species. The model is applied to a small, idealized dust grain, adopting various gas densities and using a small chemical network. Hydrogen and oxygen atoms accrete onto the grain to produce H{sub 2}O, H{sub 2}, O{sub 2}, and H{sub 2}O{sub 2}. The off-lattice method allows the ice structure to evolve freely; the ice mantle porosity is found to be dependent on the gas density, which controls the accretion rate. A gas density of 2 × 10{sup 4} cm{sup –3}, appropriate for dark interstellar clouds, is found to produce a fairly smooth and non-porous ice mantle. At all densities, H{sub 2} molecules formed on the grains collect within the crevices that divide nodules of ice and within micropores (whose extreme inward curvature produces strong local potential minima). The larger pores produced in the high-density models are not typically filled with H{sub 2}. Direct deposition of water molecules onto the grain indicates that amorphous ices formed in this way may be significantly more porous than interstellar ices that are formed by surface chemistry.

  2. Libraries and Development Environments for Monte Carlo Simulations of Lattice Gauge Theories on Parallel Computers

    NASA Astrophysics Data System (ADS)

    Decker, K. M.; Jayewardena, C.; Rehmann, R.

    We describe the library lgtlib, and lgttool, the corresponding development environment for Monte Carlo simulations of lattice gauge theory on multiprocessor vector computers with shared memory. We explain why distributed memory parallel processor (DMPP) architectures are particularly appealing for compute-intensive scientific applications, and introduce the design of a general application and program development environment system for scientific applications on DMPP architectures.

  3. Simulating (2+1)-dimensional lattice QED with dynamical matter using ultracold atoms.

    PubMed

    Zohar, Erez; Cirac, J Ignacio; Reznik, Benni

    2013-02-01

    We suggest a method to simulate compact quantum electrodynamics using ultracold atoms in optical lattices, which includes dynamical Dirac fermions in 2+1 dimensions. This allows us to test the dynamical effects of confinement as well as the deformations and breaking of two-dimensional flux loops, and to observe the Wilson-loop area law.

  4. Numerical simulation of synthesis gas incineration

    NASA Astrophysics Data System (ADS)

    Kazakov, A. V.; Khaustov, S. A.; Tabakaev, R. B.; Belousova, Y. A.

    2016-04-01

    The authors have analysed the expediency of the suggested low-grade fuels application method. Thermal processing of solid raw materials in the gaseous fuel, called synthesis gas, is investigated. The technical challenges concerning the applicability of the existing gas equipment developed and extensively tested exclusively for natural gas were considered. For this purpose computer simulation of three-dimensional syngas-incinerating flame dynamics was performed by means of the ANSYS Multiphysics engineering software. The subjects of studying were: a three-dimensional aerodynamic flame structure, heat-release and temperature fields, a set of combustion properties: a flare range and the concentration distribution of burnout reagents. The obtained results were presented in the form of a time-averaged pathlines with color indexing. The obtained results can be used for qualitative and quantitative evaluation of complex multicomponent gas incineration singularities.

  5. Critical lines for a generalized three state binary gas-liquid lattice model

    NASA Astrophysics Data System (ADS)

    Meijer, Paul H. E.; Keskin, Mustafa; Pegg, Ian L.

    1988-02-01

    The critical properties of several compressible binary gas-liquid models are described: the three state lattice gas, the Tompa model for polymer solutions, the van der Waals equation for binary mixtures, and an intermediate model. The critical lines are expressed as functions of x1 and x2, the density of type 1 molecules and the density of type 2 molecules, instead of using the pressure and temperature; representative figures are given for each of the models. The general conditions for criticality, stability, and tricriticality are given as functions of x1 and x2 through the intermediary of the spinodal temperature function T(x1,x2). A closed form solution is given for the Berthelot case (geometrical-mean combining rule). All the models exhibit a characteristic intersection of two critical lines, and the behavior near this point is investigated. In the van der Waals case we confirm the coordinates given by van Laar.

  6. Itinerant-localized dual character of a strongly correlated superfluid Bose gas in an optical lattice

    SciTech Connect

    Ohashi, Y.; Kitaura, M.; Matsumoto, H.

    2006-03-15

    We investigate a strongly correlated Bose gas in an optical lattice. Extending the standard-basis operator method developed by Haley and Erdoes to a boson Hubbard model, we calculate excitation spectra in the superfluid phase, as well as in the Mott insulating phase, at T=0. In the Mott phase, the excitation spectrum has a finite energy gap, reflecting the localized character of atoms. In the superfluid phase, the excitation spectrum is shown to have an itinerant-localized dual structure, where the gapless Bogoliubov mode (which describes the itinerant character of superfluid atoms) and a band with a finite energy gap coexist. We also show that the rf-tunneling current measurement would give useful information about the duality of a strongly correlated superfluid Bose gas near the superfluid-insulator transition.

  7. Hamiltonian and potentials in derivative pricing models: exact results and lattice simulations

    NASA Astrophysics Data System (ADS)

    Baaquie, Belal E.; Corianò, Claudio; Srikant, Marakani

    2004-03-01

    The pricing of options, warrants and other derivative securities is one of the great success of financial economics. These financial products can be modeled and simulated using quantum mechanical instruments based on a Hamiltonian formulation. We show here some applications of these methods for various potentials, which we have simulated via lattice Langevin and Monte Carlo algorithms, to the pricing of options. We focus on barrier or path dependent options, showing in some detail the computational strategies involved.

  8. Classical Simulation of Relativistic Zitterbewegung in Photonic Lattices

    SciTech Connect

    Dreisow, Felix; Heinrich, Matthias; Keil, Robert; Tuennermann, Andreas; Nolte, Stefan; Longhi, Stefano; Szameit, Alexander

    2010-10-01

    We present the first experimental realization of an optical analog for relativistic quantum mechanics by simulating the Zitterbewegung (trembling motion) of a free Dirac electron in an optical superlattice. Our photonic setting enables a direct visualization of Zitterbewegung as a spatial oscillatory motion of an optical beam. Direct measurements of the wave packet expectation values in superlattices with tuned miniband gaps clearly show the transition from weak-relativistic to relativistic and far-relativistic regimes.

  9. Polarization simulations in the RHIC run 15 lattice

    SciTech Connect

    Meot, F.; Huang, H.; Luo, Y.; Ranjbar, V.; Robert-Demolaize, G.; White, S.

    2015-05-03

    RHIC polarized proton Run 15 uses a new acceleration ramp optics, compared to RHIC Run 13 and earlier runs, in relation with electron-lens beam-beam compensation developments. The new optics induces different strengths in the depolarizing snake resonance sequence, from injection to top energy. As a consequence, polarization transport along the new ramp has been investigated, based on spin tracking simulations. Sample results are reported and discussed.

  10. GPU phase-field lattice Boltzmann simulations of growth and motion of a binary alloy dendrite

    NASA Astrophysics Data System (ADS)

    Takaki, T.; Rojas, R.; Ohno, M.; Shimokawabe, T.; Aoki, T.

    2015-06-01

    A GPU code has been developed for a phase-field lattice Boltzmann (PFLB) method, which can simulate the dendritic growth with motion of solids in a dilute binary alloy melt. The GPU accelerated PFLB method has been implemented using CUDA C. The equiaxed dendritic growth in a shear flow and settling condition have been simulated by the developed GPU code. It has been confirmed that the PFLB simulations were efficiently accelerated by introducing the GPU computation. The characteristic dendrite morphologies which depend on the melt flow and the motion of the dendrite could also be confirmed by the simulations.

  11. Field-wide flow simulation in fractured porous media within lattice Boltzmann framework

    NASA Astrophysics Data System (ADS)

    Benamram, Z.; Tarakanov, A.; Nasrabadi, H.; Gildin, E.

    2016-10-01

    In this paper, a generalized lattice Boltzmann model for simulating fluid flow in porous media at the representative volume element scale is extended towards applications of hydraulically and naturally fractured reservoirs. The key element within the model is the development of boundary conditions for a vertical well and horizontal fracture with minimal node usage. In addition, the governing non-dimensional equations are derived and a new set of dimensionless numbers are presented for the simulation of a fractured reservoir system. Homogenous and heterogeneous vertical well and fracture systems are simulated and verified against commercial reservoir simulation suites. Results are in excellent agreement to analytical and finite difference solutions.

  12. Simulation of Blood Flow at Vessel Bifurcation by Lattice Boltzmann Method

    NASA Astrophysics Data System (ADS)

    Kang, Xiu-Ying; Liu, Da-He; Zhou, Jing; Jin, Yong-Juan

    2005-11-01

    The application of the lattice Boltzmann method to the large vessel bifurcation blood flow is investigated in a wide range of Reynolds numbers. The velocity, shear stress and pressure distributions at the bifurcation are presented in detail. The flow separation zones revealed with increase of Reynolds number are located in the areas of the daughter branches distal to the outer corners of the bifurcation where some deposition of particular blood components might occur to form arteriosclerosis. The results also demonstrate that the lattice Boltzmann method is adaptive to simulating the flow in larger vessels under a high Reynolds number.

  13. Simulating and detecting the quantum spin Hall effect in the kagome optical lattice

    SciTech Connect

    Liu Guocai; Jiang Shaojian; Sun Fadi; Liu, W. M.; Zhu Shiliang

    2010-11-15

    We propose a model which includes a nearest-neighbor intrinsic spin-orbit coupling and a trimerized Hamiltonian in the kagome lattice and promises to host the transition from the quantum spin Hall insulator to the normal insulator. In addition, we design an experimental scheme to simulate and detect this transition in the ultracold atom system. The lattice intrinsic spin-orbit coupling is generated via the laser-induced-gauge-field method. Furthermore, we establish the connection between the spin Chern number and the spin-atomic density which enables us to detect the quantum spin Hall insulator directly by the standard density-profile technique used in atomic systems.

  14. Developing extensible lattice-Boltzmann simulators for general-purpose graphics-processing units

    SciTech Connect

    Walsh, S C; Saar, M O

    2011-12-21

    Lattice-Boltzmann methods are versatile numerical modeling techniques capable of reproducing a wide variety of fluid-mechanical behavior. These methods are well suited to parallel implementation, particularly on the single-instruction multiple data (SIMD) parallel processing environments found in computer graphics processing units (GPUs). Although more recent programming tools dramatically improve the ease with which GPU programs can be written, the programming environment still lacks the flexibility available to more traditional CPU programs. In particular, it may be difficult to develop modular and extensible programs that require variable on-device functionality with current GPU architectures. This paper describes a process of automatic code generation that overcomes these difficulties for lattice-Boltzmann simulations. It details the development of GPU-based modules for an extensible lattice-Boltzmann simulation package - LBHydra. The performance of the automatically generated code is compared to equivalent purpose written codes for both single-phase, multiple-phase, and multiple-component flows. The flexibility of the new method is demonstrated by simulating a rising, dissolving droplet in a porous medium with user generated lattice-Boltzmann models and subroutines.

  15. Langevin simulation of the full QCD hadron mass spectrum on a lattice

    SciTech Connect

    Fukugita, M.; Oyanagi, Y.; Ukawa, A.

    1987-08-01

    Langevin simulation of quantum chromodynamics (QCD) on a lattice is carried out fully taking into account the effect of the quark vacuum polarization. It is shown that the Langevin method works well for full QCD and that simulation on a large lattice is practically feasible. A careful study is made of systematic errors arising from a finite Langevin time-step size. The magnitude of the error is found to be significant for light quarks, but the well-controlled extrapolation allows a separation of the values at the vanishing time-step size. As another important ingredient for the feasibility of Langevin simulation the advantage of the matrix inversion algorithm of the preconditioned conjugate residual method is described, as compared with various other algorithms. The results of a hadron-mass-spectrum calculation on a 9/sup 3/ x 18 lattice at ..beta.. = 5.5 with the Wilson quark action having two flavors are presented. It is shown that the contribution of vacuum quark loops significantly modifies the hadron masses in lattice units, but that the dominant part can be absorbed into a shift of the gauge coupling constant at least for the ground-state hadrons. Some suggestion is also presented for the physical effect of vacuum quark loops for excited hadrons.

  16. Wang-Landau Simulations of Adsorbed and Confined Lattice Proteins

    NASA Astrophysics Data System (ADS)

    Pattanasiri, Busara; Li, Ying Wai; Landau, David P.; Wüst, Thomas

    2012-08-01

    The hydrophobic-polar (HP) model has emerged as one of the standard approaches for simulating protein folding. In this work, we used this model together with Wang-Landau (WL) sampling and appropriate Monte Carlo trial moves to determine the density of states and thermodynamics for two cases: Protein adsorption and protein confinement, in the vicinity of attractive surfaces. The influence on the adsorption behavior of surface attractive strength in the adsorption case and volumetric spaces in the confinement case will be discussed.

  17. Lattice QCD simulations using the OpenACC platform

    NASA Astrophysics Data System (ADS)

    Majumdar, Pushan

    2016-10-01

    In this article we will explore the OpenACC platform for programming Graphics Processing Units (GPUs). The OpenACC platform offers a directive based programming model for GPUs which avoids the detailed data flow control and memory management necessary in a CUDA programming environment. In the OpenACC model, programs can be written in high level languages with OpenMP like directives. We present some examples of QCD simulation codes using OpenACC and discuss their performance on the Fermi and Kepler GPUs.

  18. Simulation of subsea gas hydrate exploitation

    NASA Astrophysics Data System (ADS)

    Janicki, Georg; Schlüter, Stefan; Hennig, Torsten; Deerberg, Görge

    2014-05-01

    The recovery of methane from gas hydrate layers that have been detected in several subsea sediments and permafrost regions around the world is a promising perspective to overcome future shortages in natural gas supply. Being aware that conventional natural gas resources are limited, research is going on to develop technologies for the production of natural gas from such new sources. Thus various research programs have started since the early 1990s in Japan, USA, Canada, India, and Germany to investigate hydrate deposits and develop required technologies. In recent years, intensive research has focussed on the capture and storage of CO2 from combustion processes to reduce climate impact. While different natural or man-made reservoirs like deep aquifers, exhausted oil and gas deposits or other geological formations are considered to store gaseous or liquid CO2, the storage of CO2 as hydrate in former methane hydrate fields is another promising alternative. Due to beneficial stability conditions, methane recovery may be well combined with CO2 storage in the form of hydrates. Regarding technological implementation many problems have to be overcome. Especially mixing, heat and mass transfer in the reservoir are limiting factors causing very long process times. Within the scope of the German research project »SUGAR« different technological approaches for the optimized exploitation of gas hydrate deposits are evaluated and compared by means of dynamic system simulations and analysis. Detailed mathematical models for the most relevant chemical and physical processes are developed. The basic mechanisms of gas hydrate formation/dissociation and heat and mass transport in porous media are considered and implemented into simulation programs. Simulations based on geological field data have been carried out. The studies focus on the potential of gas production from turbidites and their fitness for CO2 storage. The effects occurring during gas production and CO2 storage within

  19. Time-Dependent Fluctuations and Superdiffusivity in the Driven Lattice Lorentz Gas

    NASA Astrophysics Data System (ADS)

    Leitmann, Sebastian; Franosch, Thomas

    2017-01-01

    We consider a tracer particle on a lattice in the presence of immobile obstacles. Starting from equilibrium, a force pulling on the particle is switched on, driving the system to a new stationary state. We solve for the complete transient dynamics of the fluctuations of the tracer position along the direction of the force. The analytic result, exact in first order of the obstacle density and for arbitrarily strong driving, is compared to stochastic simulations. Upon strong driving, the fluctuations grow superdiffusively for intermediate times; however, they always become diffusive in the stationary state. The diffusion constant is nonanalytic for small driving and is enhanced by orders of magnitude by increasing the force.

  20. Lattice gauge theory simulations in the quantum information era

    NASA Astrophysics Data System (ADS)

    Dalmonte, M.; Montangero, S.

    2016-07-01

    The many-body problem is ubiquitous in the theoretical description of physical phenomena, ranging from the behaviour of elementary particles to the physics of electrons in solids. Most of our understanding of many-body systems comes from analysing the symmetric properties of Hamiltonian and states: the most striking examples are gauge theories such as quantum electrodynamics, where a local symmetry strongly constrains the microscopic dynamics. The physics of such gauge theories is relevant for the understanding of a diverse set of systems, including frustrated quantum magnets and the collective dynamics of elementary particles within the standard model. In the last few years, several approaches have been put forward to tackle the complex dynamics of gauge theories using quantum information concepts. In particular, quantum simulation platforms have been put forward for the realisation of synthetic gauge theories, and novel classical simulation algorithms based on quantum information concepts have been formulated. In this review, we present an introduction to these approaches, illustrating the basics concepts and highlighting the connections between apparently very different fields, and report the recent developments in this new thriving field of research.

  1. 3D Flow Simulation Using Lattice Boltzmann Method on Real Carbonate Core-Plug Samples

    NASA Astrophysics Data System (ADS)

    Islam, A.; Faisal, T. F.; Chevalier, S.; Jouini, M. S.; Jouiad, M.; Sassi, M.

    2014-12-01

    Digital Rock Physics (DRP) is a novel technology that could be used to generate accurate, fast and cost effective special core analysis (SCAL) properties to support reservoir characterization and simulation tools. This work focuses on running numerical simulations using the Lattice Boltzmann algorithm on reconstructed volume from microCT images of carbonate core-plug samples at different resolutions. The porous media was first reconstructed from the retrieved image slices. Then the open-source software, Palabos was used to run the Lattice Boltzmann algorithm to simulate single phase flow in the medium and determine the permeability. The results were analyzed according to the resolutions of the original microCT images and the scale of the micro-plug.

  2. Numerical homogenization of electrokinetic equations in porous media using lattice-Boltzmann simulations

    NASA Astrophysics Data System (ADS)

    Obliger, Amaël; Duvail, Magali; Jardat, Marie; Coelho, Daniel; Békri, Samir; Rotenberg, Benjamin

    2013-07-01

    We report the calculation of all the transfer coefficients which couple the solvent and ionic fluxes through a charged pore under the effect of pressure, electrostatic potential, and concentration gradients. We use a combination of analytical calculations at the Poisson-Nernst-Planck and Navier-Stokes levels of description and mesoscopic lattice simulations based on kinetic theory. In the absence of added salt, i.e., when the only ions present in the fluid are the counterions compensating the charge of the surface, exact analytical expressions for the fluxes in cylindrical pores allow us to validate a new lattice-Boltzmann electrokinetics (LBE) scheme which accounts for the osmotic contribution to the transport of all species. The influence of simulation parameters on the numerical accuracy is thoroughly investigated. In the presence of an added salt, we assess the range of validity of approximate expressions of the fluxes computed from the linearized Poisson-Boltzmann equation by a systematic comparison with LBE simulations.

  3. Martian environmental simulation for a deployable lattice mast

    NASA Technical Reports Server (NTRS)

    Warden, Robert M.

    1994-01-01

    The Mars Pathfinder mission (formerly Mars Environmental Survey or MESUR) is scheduled for launch in December 1996 and is designed to place a small lander on the surface of Mars. After impact, the lander unfolds to expose its solar panels and release a miniature rover. Also on board is the Imager for Mars Pathfinder (IMP) binocular camera which is elevated by a deployable mast to obtain a panoramic view of the landing area. The design of this deployable mast is based on similar designs which have a long and successful flight history. In the past when this type of self-deployable mast has been used, a rate limiter has been incorporated to control the speed of deployment. In this application, to reduce weight and complexity, it was proposed to eliminate the rate limiter so that the mast would deploy without restraint. Preliminary tests showed that this type of deployment was possible especially if the deployed length was relatively short, as in this application. Compounding the problem, however, was the requirement to deploy the mast at an angle of up to 30 degrees from vertical. The deployment process was difficult to completely analyze due to the effects of gravitational and inertial loads on the mast and camera during rapid extension. Testing in a realistic manner was imperative to verify the system performance. A deployment test was therefore performed to determine the maximum tilt angle at which the mast could reliably extend and support the camera on Mars. The testing of the deployable mast requires partial gravity compensation to simulate the smaller force of Martian gravity. During the test, mass properties were maintained while weight properties were reduced. This paper describes the testing of a deployable mast in a simulated Martian environment as well as the results of the tests.

  4. Measuring nanopore size from the spin-lattice relaxation of CF4 gas

    PubMed Central

    Kuethe, Dean O.; Montaño, Rebecca; Pietraß, Tanja

    2007-01-01

    The NMR 19F spin-lattice relaxation time constant T1 for CF4 gas is dominated by spin–rotation interaction, which is mediated by the molecular collision frequency. When confined to pores of approximately the same size or smaller than the bulk gas mean free path, additional collisions of molecules with the pore walls should substantially change T1. To develop a method for measuring the surface/volume ratio S/V by measuring how T1 changes with confinement, we prepared samples of known S/V from fumed silica of known mass-specific surface area and compressed to varying degrees into cylinders of known volume. We then measured T1 for CF4 in these samples at varying pressures, and developed mathematical models for the change in T1 to fit the data. Even though CF4 has a critical temperature below room temperature, we found that its density in pores was greater than that of the bulk gas and that it was necessary to take this absorption into account. We modeled adsorption in two ways, by assuming that the gas condenses on the pore walls, and by assuming that gas in a region near the wall is denser than the bulk gas because of a simplified attractive potential. Both models suggested the same two-parameter formula, to which we added a third parameter to successfully fit the data and thus achieved a rapid, precise way to measure S/V from the increase in T1 due to confinement in pores. PMID:17400493

  5. Simulations of gas clouds in interacting galaxies

    NASA Technical Reports Server (NTRS)

    Thomasson, Magnus

    1990-01-01

    A companion can induce a variety of morphological changes in a galaxy. The author uses N-body simulations to study the effects of different kinds of perturbations on the dynamics of a disk galaxy. The model is two-dimensional, with a disk consisting of about 60,000 particles. Most of the particles (80%) represent the old stellar population with a high velocity dispersion, while the rest (20%) represent gas clouds with a low velocity dispersion. Initially, the velocity dispersion corresponds to Q = 1 for the star particles, and Q = O for the gas particles, where Q is Toomre's (1964) stability parameter. The gas clouds can collide inelastically. The disk is stabilized by a rigid halo potential, and by the random motions of the old star particles. To simulate the effect of an encounter on the disk, a companion galaxy, modelled as a point mass, can move in a co-planar orbit around the disk. A complete description of the N-body code is found in Thomasson (1989). The spiral structures caused by a companion in first a direct and then a retrograde (with respect to the rotation of the disk) parabolic orbit are presented. The associated velocity fields suggest a way to observationally distinguish between leading and trailing spiral arms. The stability of the gas component in a disk in which tidally triggered infall of gas to the center occurs is studied. Finally, the author shows how a ring of gas can form in a disk as a result of a co-planar encounter with another galaxy.

  6. On the lattice Boltzmann method simulation of a two-phase flow bioreactor for artificially grown cartilage cells.

    PubMed

    Hussein, M A; Esterl, S; Pörtner, R; Wiegandt, K; Becker, T

    2008-12-05

    Owing to the growing demand of cartilage tissue repair and transplants, engineered cartilage cells have emerged as a prospective solution. Several bioreactors were built for artificially grown cartilage cells. In this work, a recently designed flow bed bioreactor is numerically investigated and compared with experimental results. The flow field inside the bioreactor was modelled using the lattice Boltzmann method. The flow consists of two phases which are the liquid component (nutrition supply) and gas component (oxygen supply). The flow field is simulated using the multi-phase lattice Boltzmann method, whilst the cell activity is modelled using Michaelis-Menten kinetics. The oxygen diffusion level at the exit of the nutrition phase is used as an evaluation process between the numerical and experimental results reporting the possibility of using the proposed model to fully simulate such bioreactors, though greatly saving time and money. Shear stress and pressure distributions are as well compared with published human cartilage load measurements to estimate the dynamic similarity between the bioreactor and the human knee. The predicted oxygen levels proved consistent trends with the experimental work with a 7% difference after 1h measuring time. The shear stress levels recorded 10-11 orders of magnitude lower than in humans and also one order of magnitude lower in the pressure distribution.

  7. Lattice Boltzmann Simulation of Particle Laden Flows in Microfluidic Systems

    SciTech Connect

    Clague, D S; Weisgraber, T; Wheeler, E; Hon, G; Radford, J; Gascoyne, P; Smity, R; Liepmann, D; Meinhart, C; Santiago, J; Krulevitch, P

    2003-07-22

    The goal of this effort was to develop dynamic simulation tools to study and characterize particulate transport in Microfluidic devices. This includes the effects of external fields and near-field particle-particle, particle-surface interactions. The unique aspect of this effort is that we focused on the particles in suspension and rigorously accounted for all of the interactions that they experienced in solution. In contrast, other numerical methods within the program, finite element and finite volume approaches, typically treat the suspended species as non-interacting point particles. Later in the program, some of these approaches incorporated approximations to begin to account for particle-particle interactions. Through the programs (BioFlips and SIMBIOSYS), we developed collaborative relationships with device-oriented efforts. More specifically and at the request of the SIMBIOSYS program manager, we allowed our efforts/milestones to be more guided by the needs of our BioFlips colleagues; therefore, our efforts were focused on the needs of the MD Anderson Cancer Center (Peter Gascoyne), UCDavis (Rosemary Smith), and UC Berkeley (Dorian Liepmann). The first two collaborations involved the development of Dielectrophoresis analysis tools and the later involved the development of suspension and fluid modeling tools for microneedles.

  8. Lattice Boltzmann Simulations of a Falling Droplet on a Rest Fluid Film

    NASA Astrophysics Data System (ADS)

    Qian, Yuehong; Zhang, Ke; Chu, Xuesheng; Yan, Kai

    2009-11-01

    A single-phase model based on lattice Boltzmann [1,2] method is used to investigate the motion of the free surface. To describe the topological deformation of the fluid interface, the cell in the single-phase free surface model is divided into three types: fluid cells, interface cells and the empty cells. The distinctive feature of the model is that the propagation and interaction processes are carried out only in the interface cell and the fluid cell. Numerical simulations of a droplet falling onto a resting fluid film [3] is presented. The Crown formation shown in figure 1 as well as the splashing droplets have been found at different dimensionless Reynolds and Weber numbers, Some comparison with experiment will be also made. REFERENCES [1] Y.H. Qian, D. D'Humières, P. Lallemand. Lattice BGK models for Navier-Stokes equation. Europhys. Lett 1992(17): 479-484. [2] N. Thurey, U. Rude. Interactive free surface fluids with the lattice Boltzmann method. Technical report 2005. University of Erlangen-Nuremberg, Germany. [3] Z.Y. Shi, Y.H. Yan, F. Yang, Y.H. Qian and G.H. Hu. A lattice Boltzmann method for simulation of a three dimensional drop impact on a liquid film. Journal of Hydrodynamics 2008,20 (3):267-272.

  9. Lattice Boltzmann simulation of immiscible fluid displacement in porous media: Homogeneous versus heterogeneous pore network

    SciTech Connect

    Liu, Haihu; Zhang, Yonghao; Valocchi, Albert J.

    2015-05-15

    Injection of anthropogenic carbon dioxide (CO{sub 2}) into geological formations is a promising approach to reduce greenhouse gas emissions into the atmosphere. Predicting the amount of CO{sub 2} that can be captured and its long-term storage stability in subsurface requires a fundamental understanding of multiphase displacement phenomena at the pore scale. In this paper, the lattice Boltzmann method is employed to simulate the immiscible displacement of a wetting fluid by a non-wetting one in two microfluidic flow cells, one with a homogeneous pore network and the other with a randomly heterogeneous pore network. We have identified three different displacement patterns, namely, stable displacement, capillary fingering, and viscous fingering, all of which are strongly dependent upon the capillary number (Ca), viscosity ratio (M), and the media heterogeneity. The non-wetting fluid saturation (S{sub nw}) is found to increase nearly linearly with logCa for each constant M. Increasing M (viscosity ratio of non-wetting fluid to wetting fluid) or decreasing the media heterogeneity can enhance the stability of the displacement process, resulting in an increase in S{sub nw}. In either pore networks, the specific interfacial length is linearly proportional to S{sub nw} during drainage with equal proportionality constant for all cases excluding those revealing considerable viscous fingering. Our numerical results confirm the previous experimental finding that the steady state specific interfacial length exhibits a linear dependence on S{sub nw} for either favorable (M ≥ 1) or unfavorable (M < 1) displacement, and the slope is slightly higher for the unfavorable displacement.

  10. Analog quantum simulation of (1 +1 ) -dimensional lattice QED with trapped ions

    NASA Astrophysics Data System (ADS)

    Yang, Dayou; Giri, Gouri Shankar; Johanning, Michael; Wunderlich, Christof; Zoller, Peter; Hauke, Philipp

    2016-11-01

    The prospect of quantum-simulating lattice gauge theories opens exciting possibilities for understanding fundamental forms of matter. Here, we show that trapped ions represent a promising platform in this context when simultaneously exploiting internal pseudospins and external phonon vibrations. We illustrate our ideas with two complementary proposals for simulating lattice-regularized quantum electrodynamics (QED) in (1 +1 ) space-time dimensions. The first scheme replaces the gauge fields by local vibrations with a high occupation number. By numerical finite-size scaling, we demonstrate that this model recovers Wilson's lattice gauge theory in a controlled way. Its implementation can be scaled up to tens of ions in an array of microtraps. The second scheme represents the gauge fields by spins 1/2 , and thus simulates a quantum link model. As we show, this allows the fermionic matter to be replaced by bosonic degrees of freedom, permitting small-scale implementations in a linear Paul trap. Both schemes work on energy scales significantly larger than typical decoherence rates in experiments, thus enabling the investigation of phenomena such as string breaking, Coleman's quantum phase transition, and false-vacuum decay. The underlying ideas of the proposed analog simulation schemes may also be adapted to other platforms, such as superconducting qubits.

  11. Accurate boundary treatments for lattice Boltzmann simulations of electric fields and electro-kinetic applications

    NASA Astrophysics Data System (ADS)

    Oulaid, Othmane; Chen, Qing; Zhang, Junfeng

    2013-11-01

    In this paper a novel boundary method is proposed for lattice Boltzmann simulations of electric potential fields with complex boundary shapes and conditions. A shifted boundary from the physical surface location is employed in simulations to achieve a better finite-difference approximation of the potential gradient at the physical surface. Simulations are presented to demonstrate the accuracy and capability of this method in dealing with complex surface situations. An example simulation of the electrical double layer and electro-osmotic flow around a three-dimensional spherical particle is also presented. These simulated results are compared with analytical predictions and are found to be in excellent agreement. This method could be useful for electro-kinetic and colloidal simulations with complex boundaries, and can also be readily extended to other phenomena and processes, such as heat transfer and convection-diffusion systems.

  12. Effect of disorder on condensation in the lattice gas model on a random graph

    NASA Astrophysics Data System (ADS)

    Handford, Thomas P.; Dear, Alexander; Pérez-Reche, Francisco J.; Taraskin, Sergei N.

    2014-07-01

    The lattice gas model of condensation in a heterogeneous pore system, represented by a random graph of cells, is studied using an exact analytical solution. A binary mixture of pore cells with different coordination numbers is shown to exhibit two phase transitions as a function of chemical potential in a certain temperature range. Heterogeneity in interaction strengths is demonstrated to reduce the critical temperature and, for large-enough degreeS of disorder, divides the cells into ones which are either on average occupied or unoccupied. Despite treating the pore space loops in a simplified manner, the random-graph model provides a good description of condensation in porous structures containing loops. This is illustrated by considering capillary condensation in a structural model of mesoporous silica SBA-15.

  13. Momentum-exchange method in lattice Boltzmann simulations of particle-fluid interactions.

    PubMed

    Chen, Yu; Cai, Qingdong; Xia, Zhenhua; Wang, Moran; Chen, Shiyi

    2013-07-01

    The momentum exchange method has been widely used in lattice Boltzmann simulations for particle-fluid interactions. Although proved accurate for still walls, it will result in inaccurate particle dynamics without corrections. In this work, we reveal the physical cause of this problem and find that the initial momentum of the net mass transfer through boundaries in the moving-boundary treatment is not counted in the conventional momentum exchange method. A corrected momentum exchange method is then proposed by taking into account the initial momentum of the net mass transfer at each time step. The method is easy to implement with negligible extra computation cost. Direct numerical simulations of a single elliptical particle sedimentation are carried out to evaluate the accuracy for our method as well as other lattice Boltzmann-based methods by comparisons with the results of the finite element method. A shear flow test shows that our method is Galilean invariant.

  14. Simulating regolith ejecta due to gas impingement

    NASA Astrophysics Data System (ADS)

    Chambers, Wesley Allen; Metzger, Philip; Dove, Adrienne; Britt, Daniel

    2016-10-01

    Space missions operating at or near the surface of a planet or small body must consider possible gas-regolith interactions, as they can cause hazardous effects or, conversely, be employed to accomplish mission goals. They are also directly related to a body's surface properties; thus understanding these interactions could provide an additional tool to analyze mission data. The Python Regolith Interaction Calculator (PyRIC), built upon a computational technique developed in the Apollo era, was used to assess interactions between rocket exhaust and an asteroid's surface. It focused specifically on threshold conditions for causing regolith ejecta. To improve this model, and learn more about the underlying physics, we have begun ground-based experiments studying the interaction between gas impingement and regolith simulant. Compressed air, initially standing in for rocket exhaust, is directed through a rocket nozzle at a bed of simulant. We assess the qualitative behavior of various simulants when subjected to a known maximum surface pressure, both in atmosphere and in a chamber initially at vacuum. These behaviors are compared to prior computational results, and possible flow patterns are inferred. Our future work will continue these experiments in microgravity through the use of a drop tower. These will use several simulant types and various pressure levels to observe the effects gas flow can have on target surfaces. Combining this with a characterization of the surface pressure distribution, tighter bounds can be set on the cohesive threshold necessary to maintain regolith integrity. This will aid the characterization of actual regolith distributions, as well as informing the surface operation phase of mission design.

  15. Study of the critical behavior of the driven lattice gas model with limited nonequilibrium dynamics

    NASA Astrophysics Data System (ADS)

    Saracco, Gustavo P.; Rubio Puzzo, M. Leticia; Bab, Marisa A.

    2017-02-01

    In this paper the nonequilibrium critical behavior is investigated using a variant of the well-known two-dimensional driven lattice gas (DLG) model, called modified driven lattice gas (MDLG). In this model, the application of the external field is regulated by a parameter p ɛ [ 0 , 1 ] in such a way that if p = 0, the field is not applied, and it becomes the Ising model, while if p = 1, the DLG model is recovered. The behavior of the model is investigated for several values of p by studying the dynamic evolution of the system within the short-time regime in the neighborhood of a phase transition. It is found that the system experiences second-order phase transitions in all the interval of p for the density of particles ρ = 0.5. The determined critical temperatures Tc(p) are greater than the critical temperature of the Ising model TcI, and increase with p up to the critical temperature of the DLG model in the limit of infinite driving fields. The dependence of Tc(p) on p is compatible with a power-law behavior whose exponent is ψ = 0.27(3) . Furthermore, the complete set of the critical and the anisotropic exponents is estimated. For the smallest value of p, the ​dynamics and β exponents are close to that calculated for the Ising model, and the anisotropic exponent Δ is near zero. As p is increased, the exponents and Δ change, meaning that the anisotropy effects increase. For the largest value investigated, the set of exponents approaches to that reported by the most recent theoretical framework developed for the DLG model.

  16. Spin tracking simulations in AGS based on ray-tracing methods - bare lattice, no snakes -

    SciTech Connect

    Meot, F.; Ahrens, L.; Gleen, J.; Huang, H.; Luccio, A.; MacKay, W. W.; Roser, T.; Tsoupas, N.

    2009-09-01

    This Note reports on the first simulations of and spin dynamics in the AGS using the ray-tracing code Zgoubi. It includes lattice analysis, comparisons with MAD, DA tracking, numerical calculation of depolarizing resonance strengths and comparisons with analytical models, etc. It also includes details on the setting-up of Zgoubi input data files and on the various numerical methods of concern in and available from Zgoubi. Simulations of crossing and neighboring of spin resonances in AGS ring, bare lattice, without snake, have been performed, in order to assess the capabilities of Zgoubi in that matter, and are reported here. This yields a rather long document. The two main reasons for that are, on the one hand the desire of an extended investigation of the energy span, and on the other hand a thorough comparison of Zgoubi results with analytical models as the 'thin lens' approximation, the weak resonance approximation, and the static case. Section 2 details the working hypothesis : AGS lattice data, formulae used for deriving various resonance related quantities from the ray-tracing based 'numerical experiments', etc. Section 3 gives inventories of the intrinsic and imperfection resonances together with, in a number of cases, the strengths derived from the ray-tracing. Section 4 gives the details of the numerical simulations of resonance crossing, including behavior of various quantities (closed orbit, synchrotron motion, etc.) aimed at controlling that the conditions of particle and spin motions are correct. In a similar manner Section 5 gives the details of the numerical simulations of spin motion in the static case: fixed energy in the neighboring of the resonance. In Section 6, weak resonances are explored, Zgoubi results are compared with the Fresnel integrals model. Section 7 shows the computation of the {rvec n} vector in the AGS lattice and tuning considered. Many details on the numerical conditions as data files etc. are given in the Appendix Section

  17. PRELIMINARY RESULTS FROM A SIMULATION OF QUENCHED QCD WITH OVERL AP FERMIONS ON A LARGE LATTICE.

    SciTech Connect

    BERRUTO,F.GARRON,N.HOELBLING,D.LELLOUCH,L.REBBI,C.SHORESH,N.

    2003-07-15

    We simulate quenched QCD with the overlap Dirac operator. We work with the Wilson gauge action at {beta} = 6 on an 18{sup 3} x 64 lattice. We calculate quark propagators for a single source point and quark mass ranging from am{sub 4} = 0.03 to 0.75. We present here preliminary results based on the propagators for 60 gauge field configurations.

  18. Development of an Angular Distribution Function for the Study of Atomic Lattice Structures Used in Atomistic Simulation

    DTIC Science & Technology

    1991-03-01

    Structures Used in Atanistic Simulation 6. AUTHOR(S) David Wesley, Capt, USAF 7. PERFORMING ORGA1 NIZATION NAME(S) AND ADDRESS(ES) 8 . PERFORMING...42 7 Appendix A: Program Lattice for Generating Model Lattices ................ 43 8 Appendix B: RDF Fortran Programs...15 Figure 8 : Inner ADF’s for model systems .............................................. 16 Figure 9: Outer ADF’s for model systems

  19. Towards the petaflop for Lattice QCD simulations the PetaQCD project

    NASA Astrophysics Data System (ADS)

    Anglès d'Auriac, Jean-Christian; Barthou, Denis; Becirevic, Damir; Bilhaut, René; Bodin, François; Boucaud, Philippe; Brand-Foissac, Olivier; Carbonell, Jaume; Eisenbeis, Christine; Gallard, Pascal; Grosdidier, Gilbert; Guichon, Pierre; Honoré, Pierre-François; Le Meur, Guy; Pène, Olivier; Rilling, Louis; Roudeau, Patrick; Seznec, André; Stocchi, Achille; Touze, François

    2010-04-01

    The study and design of a very ambitious petaflop cluster exclusively dedicated to Lattice QCD simulations started in early '08 among a consortium of 7 laboratories (IN2P3, CNRS, INRIA, CEA) and 2 SMEs. This consortium received a grant from the French ANR agency in July '08, and the PetaQCD project kickoff took place in January '09. Building upon several years of fruitful collaborative studies in this area, the aim of this project is to demonstrate that the simulation of a 256 x 1283 lattice can be achieved through the HMC/ETMC software, using a machine with efficient speed/cost/reliability/power consumption ratios. It is expected that this machine can be built out of a rather limited number of processors (e.g. between 1000 and 4000), although capable of a sustained petaflop CPU performance. The proof-of-concept should be a mock-up cluster built as much as possible with off-the-shelf components, and 2 particularly attractive axis will be mainly investigated, in addition to fast all-purpose multi-core processors: the use of the new brand of IBM-Cell processors (with on-chip accelerators) and the very recent Nvidia GP-GPUs (off-chip co-processors). This cluster will obviously be massively parallel, and heterogeneous. Communication issues between processors, implied by the Physics of the simulation and the lattice partitioning, will certainly be a major key to the project.

  20. Large eddy simulation applications in gas turbines.

    PubMed

    Menzies, Kevin

    2009-07-28

    The gas turbine presents significant challenges to any computational fluid dynamics techniques. The combination of a wide range of flow phenomena with complex geometry is difficult to model in the context of Reynolds-averaged Navier-Stokes (RANS) solvers. We review the potential for large eddy simulation (LES) in modelling the flow in the different components of the gas turbine during a practical engineering design cycle. We show that while LES has demonstrated considerable promise for reliable prediction of many flows in the engine that are difficult for RANS it is not a panacea and considerable application challenges remain. However, for many flows, especially those dominated by shear layer mixing such as in combustion chambers and exhausts, LES has demonstrated a clear superiority over RANS for moderately complex geometries although at significantly higher cost which will remain an issue in making the calculations relevant within the design cycle.

  1. Molecular dynamics simulation of nanochannel flows with effects of wall lattice-fluid interactions.

    PubMed

    Soong, C Y; Yen, T H; Tzeng, P Y

    2007-09-01

    In the present paper, molecular dynamics simulations are performed to explore the effects of wall lattice-fluid interactions on the hydrodynamic characteristics in nanochannels. Couette and Poiseuille flows of liquid argon with channel walls of face-centered cubic (fcc) lattice structure are employed as the model configurations. Truncated and shifted Lennard-Jones (LJ) 12-6 potentials for evaluations of fluid-fluid and wall-fluid interactions, and a nonlinear spring potential for wall-wall interaction, are used as interatomistic or molecular models. The hydrodynamics at various flow orientation angles with respect to channel walls of lattice planes (111), (100), and (110) are explored. The present work discloses that the effects of key parameters, such as wall density, lattice plane, flow orientation, and LJ interaction energy, have a very significant impact on the nanochannel flow characteristics. The related interfacial phenomena and the underlying physical mechanisms are explored and interpreted. These results are significant in the understanding of nanoscale hydrodynamics, as well as in various applications where an accurate nanoscale flow rate control is necessary.

  2. Simulations of magnetic reversal in continuously distorted artificial spin ice lattices

    NASA Astrophysics Data System (ADS)

    Farmer, Barry; Bhat, Vinayak; Woods, Justin; Hastings, J. Todd; de Long, Lance

    2014-03-01

    Artificial spin ice (ASI) systems consist of lithographically patterned ferromagnetic segments that behave as Ising spins. The honeycomb lattice is an ASI analogue of the Kagomé spin ice lattice found in bulk pyrochlore crystals. We have developed a method to continuously distort the honeycomb lattice such that the pattern vertex spacings follow a Fibonacci chain sequence. The distortions break the rotational symmetry of the honeycomb lattice and alter the segment orientations and lengths such that all vertices retain three-fold coordination, but are no longer equivalent. We have performed micromagnetic simulations (OOMMF) of magnetization reversal for many samples having different strengths of distortion, and found the kinetics of magnetic reversal to be dramatically slowed, and avalanches (sequential switching of neighboring segments) shortened by only small deviations from perfect honeycomb symmetry. The coercivity increases as the distortion is strengthened, which is consistent with the retarded reversal. Research supported by U.S. DoE Grant DE-FG02-97ER45653 and NSF Grant EPS-0814194.

  3. Lattice models of ionic systems

    NASA Astrophysics Data System (ADS)

    Kobelev, Vladimir; Kolomeisky, Anatoly B.; Fisher, Michael E.

    2002-05-01

    A theoretical analysis of Coulomb systems on lattices in general dimensions is presented. The thermodynamics is developed using Debye-Hückel theory with ion-pairing and dipole-ion solvation, specific calculations being performed for three-dimensional lattices. As for continuum electrolytes, low-density results for simple cubic (sc), body-centered cubic (bcc), and face-centered cubic (fcc) lattices indicate the existence of gas-liquid phase separation. The predicted critical densities have values comparable to those of continuum ionic systems, while the critical temperatures are 60%-70% higher. However, when the possibility of sublattice ordering as well as Debye screening is taken into account systematically, order-disorder transitions and a tricritical point are found on sc and bcc lattices, and gas-liquid coexistence is suppressed. Our results agree with recent Monte Carlo simulations of lattice electrolytes.

  4. Knot invariants and the thermodynamics of lattice gas automata. Final technical report, April 15, 1991--July 14, 1995

    SciTech Connect

    Meyer, D.A.

    1995-12-01

    The goal of this project has been to build on the understanding of the connections between knot invariants, exactly solvable statistical mechanics models and discrete dynamical systems gained in earlier work, toward an answer to the question of how early and robust thermodynamic behavior appears in lattice gas automata. These investigations have recently become relevant, unanticipatedly, to crucial issues in quantum computation.

  5. Canonical Bose gas simulations with stochastic gauges.

    PubMed

    Drummond, P D; Deuar, P; Kheruntsyan, K V

    2004-01-30

    A technique to simulate the grand canonical ensembles of interacting Bose gases is presented. Results are generated for many temperatures by averaging over energy-weighted stochastic paths, each corresponding to a solution of coupled Gross-Pitaevskii equations with phase noise. The stochastic gauge method used relies on an off-diagonal coherent-state expansion, thus taking into account all quantum correlations. As an example, the second-order spatial correlation function and momentum distribution for an interacting 1D Bose gas are calculated.

  6. Lattice-Boltzmann simulation of laser interaction with weakly ionized helium plasmas

    SciTech Connect

    Li Huayu; Ki, Hyungson

    2010-07-15

    This paper presents a lattice Boltzmann method for laser interaction with weakly ionized plasmas considering electron impact ionization and three-body recombination. To simulate with physical properties of plasmas, the authors' previous work on the rescaling of variables is employed and the electromagnetic fields are calculated from the Maxwell equations by using the finite-difference time-domain method. To calculate temperature fields, energy equations are derived separately from the Boltzmann equations. In this way, we attempt to solve the full governing equations for plasma dynamics. With the developed model, the continuous-wave CO{sub 2} laser interaction with helium is simulated successfully.

  7. Off lattice Monte Carlo simulation study for different metal adlayers onto (1 1 1) substrates

    NASA Astrophysics Data System (ADS)

    Rojas, M. I.

    2004-10-01

    The structure, energetics, and elastic properties of metallic adlayers adsorbed onto monocrystalline substrate surfaces are analyzed for a set of systems of electrochemical interest. The systems considered involve Ag, Au, Pt, Pd, and Cu. The different adsorbate/substrate (1 1 1) systems were simulated employing off lattice Monte Carlo simulations with embedded atom method potentials in the canonical ensemble at 300 K. The underpotential and overpotential deposition trends observed for this set of transition metal systems are analyzed taking into account the structure of the monolayer, the energy of the systems, and the surface stress change.

  8. Lattice-Boltzmann simulation of laser interaction with weakly ionized helium plasmas.

    PubMed

    Li, Huayu; Ki, Hyungson

    2010-07-01

    This paper presents a lattice Boltzmann method for laser interaction with weakly ionized plasmas considering electron impact ionization and three-body recombination. To simulate with physical properties of plasmas, the authors' previous work on the rescaling of variables is employed and the electromagnetic fields are calculated from the Maxwell equations by using the finite-difference time-domain method. To calculate temperature fields, energy equations are derived separately from the Boltzmann equations. In this way, we attempt to solve the full governing equations for plasma dynamics. With the developed model, the continuous-wave CO2 laser interaction with helium is simulated successfully.

  9. Nonequilibrium molecular dynamics simulations of heat flow in one-dimensional lattices

    PubMed

    Zhang; Isbister; Evans

    2000-04-01

    We study the use of the Evans nonequilibrium molecular dynamics (NEMD) heat flow algorithm for the computation of the heat conductivity in one-dimensional lattices. For the well-known Fermi-Pasta-Ulam model, it is shown that when the heat field strength is greater than a certain critical value (which depends on the system size) solitons can be generated in molecular dynamics simulations starting from random initial conditions. Such solitons are stable and travel with supersonic speeds. For smaller heat fields, no solitons are generated in the molecular dynamics simulations; the heat conductivity obtained via the NEMD algorithm increases monotonically with the size of the system.

  10. Effect of Rolling Massage on the Vortex Flow in Blood Vessels with Lattice Boltzmann Simulation

    NASA Astrophysics Data System (ADS)

    Yi, Hou Hui

    The rolling massage manipulation is a classic Chinese Medical Massage, which is a nature therapy in eliminating many diseases. Here, the effect of the rolling massage on the cavity flows in blood vessel under the rolling manipulation is studied by the lattice Boltzmann simulation. The simulation results show that the vortex flows are fully disturbed by the rolling massage. The flow behavior depends on the rolling velocity and the rolling depth. Rolling massage has a better effect on the flows in the cavity than that of the flows in a planar blood vessel. The result is helpful to understand the mechanism of the massage and develop the rolling techniques.

  11. Role of dissolved salts in thermophoresis of DNA: lattice-Boltzmann-based simulations.

    PubMed

    Hammack, Audrey; Chen, Yeng-Long; Pearce, Jennifer Kreft

    2011-03-01

    We use a lattice Boltzmann based Brownian dynamics simulation to investigate the dependence of DNA thermophoresis on its interaction with dissolved salts. We find the thermal diffusion coefficient D{T} depends on the molecule size, in contrast with previous simulations without electrostatics. The measured S{T} also depends on the Debye length. This suggests thermophoresis of DNA is influenced by the electrostatic interactions between the polymer beads and the salt ions. However, when electrostatic forces are weak, DNA thermophoresis is not found, suggesting that other repulsive forces such as the excluded volume force prevent thermal migration.

  12. Spin-lattice coupling in molecular dynamics simulation of ferromagnetic iron

    NASA Astrophysics Data System (ADS)

    Ma, Pui Wai

    A model for magnetic iron where atoms are treated as classical particles with intrinsic spins is developed. The atoms interact via scalar many-body forces as well as via spin-dependent forces of the Heisenberg form. The coupling between the lattice and spin degrees of freedom is described by a coordinate-dependent exchange function, where the spin-orientation-dependent forces are proportional to the gradient of this function. A spin-lattice dynamics simulation approach extends the existing magnetic-potential treatment to the case where the strength of interaction between the atoms depends on the relative non-collinear orientations of their spins. An algorithm for integrating the linked spin-coordinate equations of motion is based on the 2nd order Suzuki-Trotter decomposition for the non-commuting evolution operators for both coordinates and spins. The notions of the spin thermostat and the spin temperature are introduced through the combined application of the Langevin spin dynamics and the fluctuation-dissipation theorem. We investigate several applications of the method, performing microcanonical ensemble simulations of adiabatic spin-lattice relaxation of periodic arrays of 180° domain-walls, and isothermal-isobaric ensemble dynamical simulations of thermally equilibrated homogeneous systems at various temperatures. The isothermal magnetization curve evaluated using the spin-lattice dynamics algorithm is well described by the mean-field approximation and agrees satisfactorily with the experimental data for a broad range of temperatures. The equilibrium time-correlation functions of spin orientations exhibit the presence of short-range magnetic order above the Curie temperature. Short-range order spin fluctuations are shown to contribute to the thermal expansion of the material. Simulations on thermal expansion and elastic response of bulk bcc iron, and magnetization in bcc iron thin films are also performed and the results discussed. Our analysis illustrates

  13. Simulations of two-phase flow through the pharynx with moving boundaries using the lattice Boltzmann method

    NASA Astrophysics Data System (ADS)

    Pal, Anupam; Brasseur, James G.; Shaker, Reza

    2000-11-01

    Transport of food through the human pharynx involves rapidly moving boundaries and liquid-vapor flow within highly complex geometries. Conventional continuum models are limited in their ability to handle two-phase flows with complex moving boundaries. We used the lattice Boltzmann (LB) method to simulate liquid flow in the air-filled pharynx with boundary motions which approximate those of anatomical structures from the mouth to the esophagus. The two phases in the LB simulation were separated using an interparticle interaction force based on a non-ideal gas equation of state. A moving boundary condition was applied by augmenting the `bounce-back' rule with added/subtracted mass and momentum for the displaced fluid due to boundary movement. Simulations predicted liquid movement in the pharynx which resembled closely actual movement of food boluses observed radiographically. Pressures along a simulated manometric catheter show similar transient and quasi-steady periods as measured pressures. Pressure gradient within the liquid is sensitive to the geometric constriction suggesting its potential application as a clinical parameter in diagnosing restrictive pharyngo-esophageal disorders.

  14. A lattice Boltzmann-Saltation model and its simulation of aeolian saltation at porous fences

    NASA Astrophysics Data System (ADS)

    Shi, Xiao Fei; Xi, Ping; Wu, Jian Jun

    2015-04-01

    This paper introduces a 2D lattice Boltzmann-Saltation (LBM-Saltation) model for numerical simulation of velocity profiles of windblown sand particles. The model is based on the LBM equations for transient, incompressible viscous flow. We first introduced a lattice Boltzmann subgrid model, which was used to predict the turbulent wind field. Two-way coupling was then used to describe the interaction between wind and the saltating sand particles. The correctness of the model was verified by comparing the simulated results of several important variables of wind-sand flow with that of experiment over a flat bed surface. To show the feasibility of this model with complex boundary conditions, we used it to simulate the wind-sand flow at porous wind fences and mainly discussed the particle velocity profiles. Single porous wind fence case was computed first and compared with the measurement. Two tandem porous wind fences cases were simulated next. Different distance and porosity of the fences were considered to quantitatively investigate the variation of the shelter effect. The simulated results achieved additional conclusions: The wind speed and the velocity of sand particles are obviously weakened because of the fence; reduction of the particle velocity by porous fence varies with the fence distance and porosity; the larger the distance or the porosity (significantly larger than the 0.3), the worse the shelter effect, and the weaker the reduction of particle velocity.

  15. An improved lattice Boltzmann method for simulating advective-diffusive processes in fluids

    NASA Astrophysics Data System (ADS)

    Aursjø, Olav; Jettestuen, Espen; Vinningland, Jan Ludvig; Hiorth, Aksel

    2017-03-01

    Lattice Boltzmann methods are widely used to simulate advective-diffusive processes in fluids. Lattice Bhatnagar-Gross-Krook methods presented in the literature mostly just exhibit first order spatial accuracy and introduce errors proportional to the velocity squared. Formulations proposed to alleviate this have only been partly successful and are valid only in certain specific situations. We present and demonstrate here a formulation that produces no such second order errors. This formulation suggests that a subtle, but important, adjustment is all it takes to improve the accuracy of the method. The key to the improved accuracy of this new model is the non-standard definition of the concentration that relates to the distribution function describing the advection-diffusion in lattice Boltzmann. The main advantage of the algorithm comes to view when simulating situations where fluid density variations appear. The present formulation of the advection-diffusion algorithm will, by taking into account these fluid density variations, drastically reduce the errors produced compared to the standard formulations. We also show how a source term is included in this new formulation without it losing its second order spatial accuracy.

  16. A classical simulation of nonlinear Jaynes-Cummings and Rabi models in photonic lattices.

    PubMed

    Rodríguez-Lara, B M; Soto-Eguibar, Francisco; Cárdenas, Alejandro Zárate; Moya-Cessa, H M

    2013-05-20

    The interaction of a two-level atom with a single-mode quantized field is one of the simplest models in quantum optics. Under the rotating wave approximation, it is known as the Jaynes-Cummings model and without it as the Rabi model. Real-world realizations of the Jaynes-Cummings model include cavity, ion trap and circuit quantum electrodynamics. The Rabi model can be realized in circuit quantum electrodynamics. As soon as nonlinear couplings are introduced, feasible experimental realizations in quantum systems are drastically reduced. We propose a set of two photonic lattices that classically simulates the interaction of a single two-level system with a quantized field under field nonlinearities and nonlinear couplings as long as the quantum optics model conserves parity. We describe how to reconstruct the mean value of quantum optics measurements, such as photon number and atomic energy excitation, from the intensity and from the field, such as von Neumann entropy and fidelity, at the output of the photonic lattices. We discuss how typical initial states involving coherent or displaced Fock fields can be engineered from recently discussed Glauber-Fock lattices. As an example, the Buck-Sukumar model, where the coupling depends on the intensity of the field, is classically simulated for separable and entangled initial states.

  17. Quantum phase transition of a Bose gas in a lattice with a controlled number of atoms per site

    NASA Astrophysics Data System (ADS)

    Du, Xu

    2005-05-01

    We have studied the superfluid-Mott insulator quantum phase transition [1] of a gas of ^87Rb atoms in an optical lattice. We are able to prepare the gas with a controllable number of one, two, or three atoms per lattice site, as verified with photoassociation spectroscopy. We measure momentum distributions using standard time-of-flight imaging techniques. These are similar to those of ref. [1], and exhibit narrow peaks at moderate lattice strengths. We find that the width of these peaks increases for lattice heights greater than about 13 times the recoil energy [2], and we observe interesting differences in this behavior, depending on the number of atoms per site. The data suggest that the quantum phase transition occurs at higher lattice strength with larger site occupation. We acknowledge the support of this work by the R. A. Welch Foundation, The N. S. F., and the D.O.E. Quantum Optics Initiative. [1] Markus Greiner et al., Nature 415, 39 (2002). [2] Thilo St"oferle et al., Phys. Rev. Lett. 92, 130403 (2004).

  18. Laboratory simulation of cometary neutral gas ionization

    NASA Technical Reports Server (NTRS)

    Chang, Tsuey-Fen; Rahman, H. U.; White, R. S.

    1989-01-01

    The laboratory simulation of the interaction of the solar wind with a comet is used to study the cometary neural gas ionization. The experiment is carried out in the UCR T-1 facility with an ice ball as the comet model. Photographs and data are taken with a variety of values of the solar wind velocity, interplanetary magnetic field (IMF), and comet configurations. The results show that the cometary neutral gas ionization depends on both the velocity of the solar wind and the interplanetary magnetic field. The plasma cloud surrounding the comet is visible only when the solar wind velocity and IMF are both above certain minimum values. This velocity dependent phenomena is explained by Alfven's critical ionization velocity effect. The critical magnetic field may be explained by assuming two stream lower hybrid instability as a triggering mechanism for the ionization of the neutral gas by plasma flow. Critical upper and lower limits for the magnetic field, required by anomalous ionization, are also derived that satisfy the experimental observations.

  19. Comparative Study of Algorithms for the Numerical Simulation of Lattice QCD

    SciTech Connect

    Luz, Fernando H. P.; Mendes, Tereza

    2010-11-12

    Large-scale numerical simulations are the prime method for a nonperturbative study of QCD from first principles. Although the lattice simulation of the pure-gauge (or quenched-QCD) case may be performed very efficiently on parallel machines, there are several additional difficulties in the simulation of the full-QCD case, i.e. when dynamical quark effects are taken into account. We discuss the main aspects of full-QCD simulations, describing the most common algorithms. We present a comparative analysis of performance for two versions of the hybrid Monte Carlo method (the so-called R and RHMC algorithms), as provided in the MILC software package. We consider two degenerate flavors of light quarks in the staggered formulation, having in mind the case of finite-temperature QCD.

  20. Predictive wind turbine simulation with an adaptive lattice Boltzmann method for moving boundaries

    NASA Astrophysics Data System (ADS)

    Deiterding, Ralf; Wood, Stephen L.

    2016-09-01

    Operating horizontal axis wind turbines create large-scale turbulent wake structures that affect the power output of downwind turbines considerably. The computational prediction of this phenomenon is challenging as efficient low dissipation schemes are necessary that represent the vorticity production by the moving structures accurately and that are able to transport wakes without significant artificial decay over distances of several rotor diameters. We have developed a parallel adaptive lattice Boltzmann method for large eddy simulation of turbulent weakly compressible flows with embedded moving structures that considers these requirements rather naturally and enables first principle simulations of wake-turbine interaction phenomena at reasonable computational costs. The paper describes the employed computational techniques and presents validation simulations for the Mexnext benchmark experiments as well as simulations of the wake propagation in the Scaled Wind Farm Technology (SWIFT) array consisting of three Vestas V27 turbines in triangular arrangement.

  1. Confinement and Lattice Quantum-Electrodynamic Electric Flux Tubes Simulated with Ultracold Atoms

    SciTech Connect

    Zohar, Erez; Reznik, Benni

    2011-12-30

    We propose a method for simulating (2+1)D compact lattice quantum-electrodynamics, using ultracold atoms in optical lattices. In our model local Bose-Einstein condensates' (BECs) phases correspond to the electromagnetic vector potential, and the local number operators represent the conjugate electric field. The well-known gauge-invariant Kogut-Susskind Hamiltonian is obtained as an effective low-energy theory. The field is then coupled to external static charges. We show that in the strong coupling limit this gives rise to ''electric flux tubes'' and to confinement. This can be observed by measuring the local density deviations of the BECs, and is expected to hold even, to some extent, outside the perturbative calculable regime.

  2. Quantum Simulation with Circuit-QED Lattices: from Elementary Building Blocks to Many-Body Theory

    NASA Astrophysics Data System (ADS)

    Zhu, Guanyu

    Recent experimental and theoretical progress in superconducting circuits and circuit QED (quantum electrodynamics) has helped to develop high-precision techniques to control, manipulate, and detect individual mesoscopic quantum systems. A promising direction is hence to scale up from individual building blocks to form larger-scale quantum many-body systems. Although realizing a scalable fault-tolerant quantum computer still faces major barriers of decoherence and quantum error correction, it is feasible to realize scalable quantum simulators with state-of-the-art technology. From the technological point of view, this could serve as an intermediate stage towards the final goal of a large-scale quantum computer, and could help accumulating experience with the control of quantum systems with a large number of degrees of freedom. From the physical point of view, this opens up a new regime where condensed matter systems can be simulated and studied, here in the context of strongly correlated photons and two-level systems. In this thesis, we mainly focus on two aspects of circuit-QED based quantum simulation. First, we discuss the elementary building blocks of the quantum simulator, in particular a fluxonium circuit coupled to a superconducting resonator. We show the interesting properties of the fluxonium circuit as a qubit, including the unusual structure of its charge matrix elements. We also employ perturbation theory to derive the effective Hamiltonian of the coupled system in the dispersive regime, where qubit and the photon frequencies are detuned. The observables predicted with our theory, including dispersive shifts and Kerr nonlinearity, are compared with data from experiments, such as homodyne transmission and two-tone spectroscopy. These studies also relate to the problem of detection in a circuit-QED quantum simulator. Second, we study many-body physics of circuit-QED lattices, serving as quantum simulators. In particular, we focus on two different

  3. The computer simulation of 3d gas dynamics in a gas centrifuge

    NASA Astrophysics Data System (ADS)

    Borman, V. D.; Bogovalov, S. V.; Borisevich, V. D.; Tronin, I. V.; Tronin, V. N.

    2016-09-01

    We argue on the basis of the results of 2D analysis of the gas flow in gas centrifuges that a reliable calculation of the circulation of the gas and gas content in the gas centrifuge is possible only in frameworks of 3D numerical simulation of gas dynamics in the gas centrifuge (hereafter GC). The group from National research nuclear university, MEPhI, has created a computer code for 3D simulation of the gas flow in GC. The results of the computer simulations of the gas flows in GC are presented. A model Iguassu centrifuge is explored for the simulations. A nonaxisymmetric gas flow is produced due to interaction of the hypersonic rotating flow with the scoops for extraction of the product and waste flows from the GC. The scoops produce shock waves penetrating into a working camera of the GC and form spiral waves there.

  4. Aeroacoustic simulation of slender partially covered cavities using a Lattice Boltzmann method

    NASA Astrophysics Data System (ADS)

    de Jong, A. T.; Bijl, H.; Hazir, A.; Wiedemann, J.

    2013-04-01

    The present investigation focuses on simulation of the aero-acoustic resonance of partially covered cavities with a width much larger than their length or depth, that represent simplified door and trunk lid gaps. These cavities are under influence of a low Mach number flow with a relatively thick boundary layer. Under certain conditions, flow-induced acoustic resonance can occur. The requirements to simulate the resonance behavior using a Lattice Boltzmann method (LBM) model are investigated. Special focus is put on the effect of simulation spanwise width and inflow conditions. In order to validate the simulations, experiments have been conducted on simplified geometries. The configuration consists of a partially covered, rectangular cavity geometry 32×50×250 mm3 in size, with opening dimensions of 8×250 mm. Cavity flow induced acoustic response is measured with microphones at different spanwise locations inside the cavity. Hot-wire measurements are performed to quantify the boundary layer characteristics. Furthermore, high speed time resolved particle image velocimetry is used to capture the instantaneous velocity field around the opening geometry. Flow simulations show that the turbulent fluctuation content of the boundary layer is important to correctly simulate the flow induced resonance response. A minimum simulation spanwise width is needed to show good resemblance with experimental cavity pressure spectra. When a full spanwise width simulation is employed, base mode and higher modes are retrieved.

  5. Lattice Boltzmann method for simulating the viscous flow in large distensible blood vessels

    NASA Astrophysics Data System (ADS)

    Fang, Haiping; Wang, Zuowei; Lin, Zhifang; Liu, Muren

    2002-05-01

    A lattice Boltzmann method for simulating the viscous flow in large distensible blood vessels is presented by introducing a boundary condition for elastic and moving boundaries. The mass conservation for the boundary condition is tested in detail. The viscous flow in elastic vessels is simulated with a pressure-radius relationship similar to that of the pulmonary blood vessels. The numerical results for steady flow agree with the analytical prediction to very high accuracy, and the simulation results for pulsatile flow are comparable with those of the aortic flows observed experimentally. The model is expected to find many applications for studying blood flows in large distensible arteries, especially in those suffering from atherosclerosis, stenosis, aneurysm, etc.

  6. Circuit quantum electrodynamics simulator of flat band physics in a Lieb lattice

    NASA Astrophysics Data System (ADS)

    Yang, Zi-He; Wang, Yan-Pu; Xue, Zheng-Yuan; Yang, Wan-Li; Hu, Yong; Gao, Jin-Hua; Wu, Ying

    2016-06-01

    The concept of flat band plays an important role in strongly correlated many-body physics. However, the demonstration of the flat band physics is highly nontrivial due to intrinsic limitations in conventional condensed-matter materials. Here we propose a circuit quantum electrodynamics simulator of the two-dimensional (2D) Lieb lattice exhibiting a flat middle band. By exploiting the parametric conversion method, we design a photonic Lieb lattice with in situ tunable hopping strengths in a 2D array of coupled superconducting transmissionline resonators. Moreover, the flexibility of our proposal enables the incorporation of both the artificial gauge field and the strong photon-photon interaction in a time- and site-resolved manner. To unambiguously demonstrate the synthesized flat band, we further investigate the observation of the flat band localization of microwave photons through the pumping and the steady-state measurements of only a few sites on the lattice. Requiring only current level of technique and being robust against imperfections in realistic circuits, our scheme can be readily tested in experiment and may pave a new way towards the realization of exotic photonic quantum Hall fluids including anomalous quantum Hall effect and bosonic fractional quantum Hall effect without magnetic field.

  7. A coupled ordinary differential equation lattice model for the simulation of epileptic seizures.

    PubMed

    Larter, Raima; Speelman, Brent; Worth, Robert M.

    1999-09-01

    A coupled ordinary differential equation lattice model for the CA3 region of the hippocampus (a common location of the epileptic focus) is developed. This model consists of a hexagonal lattice of nodes, each describing a subnetwork consisting of a group of prototypical excitatory pyramidal cells and a group of prototypical inhibitory interneurons connected via on/off excitatory and inhibitory synapses. The nodes communicate using simple rules to simulate the diffusion of extracellular potassium. Both the integration time over which a node's trajectory is integrated before the diffusional event is allowed to occur and the level of inhibition in each node were found to be important parameters. Shorter integration times lead to total synchronization of the lattice (similar to synchronous neural activity occurring during a seizure) whereas longer times cause more random spatiotemporal behavior. Moderately diminished levels of inhibition lead to simple nodal oscillatory behavior. It is postulated that both the lack of inhibition and an alteration in conduction time may be necessary for the development of a behaviorally manifest seizure. (c) 1999 American Institute of Physics.

  8. A coupled ordinary differential equation lattice model for the simulation of epileptic seizures

    NASA Astrophysics Data System (ADS)

    Larter, Raima; Speelman, Brent; Worth, Robert M.

    1999-09-01

    A coupled ordinary differential equation lattice model for the CA3 region of the hippocampus (a common location of the epileptic focus) is developed. This model consists of a hexagonal lattice of nodes, each describing a subnetwork consisting of a group of prototypical excitatory pyramidal cells and a group of prototypical inhibitory interneurons connected via on/off excitatory and inhibitory synapses. The nodes communicate using simple rules to simulate the diffusion of extracellular potassium. Both the integration time over which a node's trajectory is integrated before the diffusional event is allowed to occur and the level of inhibition in each node were found to be important parameters. Shorter integration times lead to total synchronization of the lattice (similar to synchronous neural activity occurring during a seizure) whereas longer times cause more random spatiotemporal behavior. Moderately diminished levels of inhibition lead to simple nodal oscillatory behavior. It is postulated that both the lack of inhibition and an alteration in conduction time may be necessary for the development of a behaviorally manifest seizure.

  9. Gas-Grain Simulation Facility (GGSF)

    NASA Technical Reports Server (NTRS)

    Greenwald, Ken

    1992-01-01

    The goal of the Gas-Grain Simulation Facility project is to provide a microgravity laboratory to facilitate research relevant to exobiology (the study of the origin and evolution of life in the universe). Such a facility will also be useful in other areas of study important to NASA including planetary science, biology, atmospheric science, astrophysics, chemistry, and physics. To achieve this goal, the project will develop and support the GGSF, a modular facility-class payload planned for inclusion on Space Station Freedom. The GGSF will consist of the following: an experiment chamber(s) supported by subsystems that provide chamber environment regulation and monitoring capabilities; sample generation, injection, positioning, and retrieval capabilities; and computer control, data acquisition, and housekeeping capabilities. The facility will also provide analytical tools such as light-scattering measurement systems, aerosol size-spectrum measurement devices, and optical imaging systems.

  10. Lattice Microbes: high-performance stochastic simulation method for the reaction-diffusion master equation

    PubMed Central

    Roberts, Elijah; Stone, John E.; Luthey-Schulten, Zaida

    2013-01-01

    Spatial stochastic simulation is a valuable technique for studying reactions in biological systems. With the availability of high-performance computing, the method is poised to allow integration of data from structural, single-molecule, and biochemical studies into coherent computational models of cells. Here we introduce the Lattice Microbes software package for simulating such cell models on high-performance computing systems. The software performs either well-stirred or spatially resolved stochastic simulations with approximated cytoplasmic crowding in a fast and efficient manner. Our new algorithm efficiently samples the reaction-diffusion master equation using NVIDIA GPUs and is shown to be two orders of magnitude faster than exact sampling for large systems while maintaining an accuracy of ∼0.1%. Display of cell models and animation of reaction trajectories involving millions of molecules is facilitated using a plug-in to the popular VMD visualization platform. The Lattice Microbes software is open source and available for download at http://www.scs.illinois.edu/schulten/lm. PMID:23007888

  11. Fast Off-Lattice Monte Carlo Simulations with a Novel Soft-Core Spherocylinder Model

    NASA Astrophysics Data System (ADS)

    Zong, Jing; Zhang, Xinghua; Wang, Qiang (David)

    2011-03-01

    Fast off-lattice Monte Carlo simulations with soft-core repulsive potentials that allow particle overlapping give orders of magnitude faster/better sampling of the configurational space than conventional molecular simulations with hard-core repulsions (such as in the Lennard-Jones potential). Here we present our fast off-lattice Monte Carlo simulations on the structures and phase transitions of liquid crystals and rod-coil diblock copolymers based on a novel and computationally efficient anisotropic soft-core potential that gives exact treatment of the excluded-volume interactions between two spherocylinders (thus the orientational interaction between them favoring their parallel alignment). Our model further takes into account the degree of overlap of two spherocylinders, thus superior to other soft-core models that depend only on their shortest distance. It has great potential applications in the study of liquid crystals, block copolymers containing rod blocks, and liquid crystalline polymers. Q. Wang and Y. Yin, J. Chem. Phys., 130, 104903 (2009).

  12. Gas turbine system simulation: An object-oriented approach

    NASA Technical Reports Server (NTRS)

    Drummond, Colin K.; Follen, Gregory J.; Putt, Charles W.

    1993-01-01

    A prototype gas turbine engine simulation has been developed that offers a generalized framework for the simulation of engines subject to steady-state and transient operating conditions. The prototype is in preliminary form, but it successfully demonstrates the viability of an object-oriented approach for generalized simulation applications. Although object oriented programming languages are-relative to FORTRAN-somewhat austere, it is proposed that gas turbine simulations of an interdisciplinary nature will benefit significantly in terms of code reliability, maintainability, and manageability. This report elucidates specific gas turbine simulation obstacles that an object-oriented framework can overcome and describes the opportunity for interdisciplinary simulation that the approach offers.

  13. AFOSR Initiative Element: Lattice-Gas Automata and Lattice Boltzmann Methods as a Novel Parallel Computing Strategy

    DTIC Science & Technology

    2006-05-31

    methods. LBE is a generalization of LGA, where single- particle distributions are encoded directly using real numbers. The simulation dynamics is driven...local cellular automaton rule (A.14) does not explicitly show any mixing of particle flow directions. That fact that (A.14) does represent collisional ... dynamics simulation , provides the researcher with complete system de- tails not obtainable by either empirical or analytical treatments. LGA as a

  14. Microcanonical Monte Carlo study of one dimensional self-gravitating lattice gas models

    NASA Astrophysics Data System (ADS)

    Maciel, Joao Marcos; Amato, Marco Antônio; da Rocha Filho, Tarcisio Marciano; Figueiredo, Annibal D.

    2017-03-01

    In this study we present a microcanonical Monte Carlo investigation of one dimensional (1 - d) self-gravitating toy models. We study the effect of hard-core potentials and compare to the results obtained with softening parameters and also the effect of the topology on these systems. In order to study the effect of the topology in the system we introduce a model with the symmetry of motion in a line instead of a circle, which we denominate as 1 /r model. The hard-core particle potential introduces the effect of the size of particles and, consequently, the effect of the density of the system that is redefined in terms of the packing fraction of the system. The latter plays a role similar to the softening parameter ɛ in the softened particles' case. In the case of low packing fractions both models with hard-core particles show a behavior that keeps the intrinsic properties of the three dimensional gravitational systems such as negative heat capacity. For higher values of the packing fraction the ring model behaves as the potential for the standard cosine Hamiltonian Mean Field model while for the 1 /r model it is similar to the one-dimensional systems. In the present paper we intend to show that a further simplification level is possible by introducing the lattice-gas counterpart of such models, where a drastic simplification of the microscopic state is obtained by considering a local average of the exact N-body dynamics.

  15. Analysis of individual cell trajectories in lattice-gas cellular automaton models for migrating cell populations.

    PubMed

    Mente, Carsten; Voss-Böhme, Anja; Deutsch, Andreas

    2015-04-01

    Collective dynamics of migrating cell populations drive key processes in tissue formation and maintenance under normal and diseased conditions. Collective cell behavior at the tissue level is typically characterized by considering cell density patterns such as clusters and moving cell fronts. However, there are also important observables of collective dynamics related to individual cell behavior. In particular, individual cell trajectories are footprints of emergent behavior in populations of migrating cells. Lattice-gas cellular automata (LGCA) have proven successful to model and analyze collective behavior arising from interactions of migrating cells. There are well-established methods to analyze cell density patterns in LGCA models. Although LGCA dynamics are defined by cell-based rules, individual cells are not distinguished. Therefore, individual cell trajectories cannot be analyzed in LGCA so far. Here, we extend the classical LGCA framework to allow labeling and tracking of individual cells. We consider cell number conserving LGCA models of migrating cell populations where cell interactions are regulated by local cell density and derive stochastic differential equations approximating individual cell trajectories in LGCA. This result allows the prediction of complex individual cell trajectories emerging in LGCA models and is a basis for model-experiment comparisons at the individual cell level.

  16. MBAR-enhanced lattice Monte Carlo simulation of the effect of helices on membrane protein aggregation

    NASA Astrophysics Data System (ADS)

    Xu, Yuanwei; Rodger, P. Mark

    2017-03-01

    We study the effect of helical structure on the aggregation of proteins using a simplified lattice protein model with an implicit membrane environment. A recently proposed Monte Carlo approach, which exploits the proven statistical optimality of the MBAR estimator in order to improve simulation efficiency, was used. The results show that with both two and four proteins present, the tendency to aggregate is strongly expedited by the presence of amphipathic helix (APH), whereas a transmembrane helix (TMH) slightly disfavours aggregation. When four protein molecules are present, partially aggregated states (dimers and trimers) were more common when the APH was present, compared with the cases where no helices or only the TMH is present.

  17. Gas dynamic simulations of galaxy formation

    NASA Technical Reports Server (NTRS)

    Evrard, August E.

    1993-01-01

    Results are presented from a simulation modeling the formation of a group of galaxies in a 'standard' cold, dark matter universe with delta = 1, h sub 0 = 50 km/(s(Mpc)), baryon fraction omega sub b = 0.1 and spectrum normalization sigma sub 8 = 0.6 (bias parameter b = 1.7). Initial conditions are generated within a periodic box with comoving length 16 Mpc in a manner constrained to produce a small cluster of total mass approximately 10 exp 14 solar mass. Two sets of 643 particles are used to model the dark matter and baryon fluids. Each gas particle represents 1.08 x 10 exp -8 solar mass, implying an L* galaxy is resolved by approximately 1000 particles. The system is evolved self-consistently in three dimensions using the combined N-body/hydrodynamic scheme P3MSPH up to a final redshift z = 1. Evolving to the present is prohibited by the fact that the mean density in the simulated volume is above critical and the entire volume would be going nonlinear beyond this point, We are currently analyzing another run with somewhat poorer mass resolution which was evolved to the present.

  18. Real-time dynamics and proposal for feasible experiments of lattice gauge-Higgs model simulated by cold atoms

    NASA Astrophysics Data System (ADS)

    Kuno, Yoshihito; Kasamatsu, Kenichi; Takahashi, Yoshiro; Ichinose, Ikuo; Matsui, Tetsuo

    2015-06-01

    Lattice gauge theory has provided a crucial non-perturbative method in studying canonical models in high-energy physics such as quantum chromodynamics. Among other models of lattice gauge theory, the lattice gauge-Higgs model is a quite important one because it describes a wide variety of phenomena/models related to the Anderson-Higgs mechanism, such as superconductivity, the standard model of particle physics, and the inflation process of the early Universe. In this paper, we first show that atomic description of the lattice gauge model allows us to explore real-time dynamics of the gauge variables by using the Gross-Pitaevskii equations. Numerical simulations of the time development of an electric flux reveal some interesting characteristics of the dynamic aspect of the model and determine its phase diagram. Next, to realize a quantum simulator of the U(1) lattice gauge-Higgs model on an optical lattice filled by cold atoms, we propose two feasible methods: (i) Wannier states in the excited bands and (ii) dipolar atoms in a multilayer optical lattice. We pay attention to the constraint of Gauss's law and avoid nonlocal gauge interactions.

  19. Quantitative study of fluctuation effects by fast lattice Monte Carlo simulations: Compression of grafted homopolymers

    SciTech Connect

    Zhang, Pengfei; Wang, Qiang

    2014-01-28

    Using fast lattice Monte Carlo (FLMC) simulations [Q. Wang, Soft Matter 5, 4564 (2009)] and the corresponding lattice self-consistent field (LSCF) calculations, we studied a model system of grafted homopolymers, in both the brush and mushroom regimes, in an explicit solvent compressed by an impenetrable surface. Direct comparisons between FLMC and LSCF results, both of which are based on the same Hamiltonian (thus without any parameter-fitting between them), unambiguously and quantitatively reveal the fluctuations/correlations neglected by the latter. We studied both the structure (including the canonical-ensemble averages of the height and the mean-square end-to-end distances of grafted polymers) and thermodynamics (including the ensemble-averaged reduced energy density and the related internal energy per chain, the differences in the Helmholtz free energy and entropy per chain from the uncompressed state, and the pressure due to compression) of the system. In particular, we generalized the method for calculating pressure in lattice Monte Carlo simulations proposed by Dickman [J. Chem. Phys. 87, 2246 (1987)], and combined it with the Wang-Landau–Optimized Ensemble sampling [S. Trebst, D. A. Huse, and M. Troyer, Phys. Rev. E 70, 046701 (2004)] to efficiently and accurately calculate the free energy difference and the pressure due to compression. While we mainly examined the effects of the degree of compression, the distance between the nearest-neighbor grafting points, the reduced number of chains grafted at each grafting point, and the system fluctuations/correlations in an athermal solvent, the θ-solvent is also considered in some cases.

  20. Quantum Simulation of a Lattice Schwinger Model in a Chain of Trapped Ions

    NASA Astrophysics Data System (ADS)

    Hauke, P.; Marcos, D.; Dalmonte, M.; Zoller, P.

    2013-10-01

    We discuss how a lattice Schwinger model can be realized in a linear ion trap, allowing a detailed study of the physics of Abelian lattice gauge theories related to one-dimensional quantum electrodynamics. Relying on the rich quantum-simulation toolbox available in state-of-the-art trapped-ion experiments, we show how one can engineer an effectively gauge-invariant dynamics by imposing energetic constraints, provided by strong Ising-like interactions. Applying exact diagonalization to ground-state and time-dependent properties, we study the underlying microscopic model and discuss undesired interaction terms and other imperfections. As our analysis shows, the proposed scheme allows for the observation in realistic setups of spontaneous parity- and charge-symmetry breaking, as well as false-vacuum decay. Besides an implementation aimed at larger ion chains, we also discuss a minimal setting, consisting of only four ions in a simpler experimental setup, which enables us to probe basic physical phenomena related to the full many-body problem. The proposal opens a new route for analog quantum simulation of high-energy and condensed-matter models where gauge symmetries play a prominent role.

  1. Simulation of three-component fluid flows using the multiphase lattice Boltzmann flux solver

    NASA Astrophysics Data System (ADS)

    Shi, Y.; Tang, G. H.; Wang, Y.

    2016-06-01

    In this work, we extend the multiphase lattice Boltzmann flux solver, which was proposed in [1] for simulating incompressible flows of binary fluids based on two-component Cahn-Hilliard model, to three-component fluid flows. In the present method, the multiphase lattice Boltzmann flux solver is applied to solve for the flow field and the three-component Cahn-Hilliard model is used to predict the evolution of the interfaces. The proposed method is first validated through the classical problem of simulation of partial spreading of a liquid lens between the other two components. Numerical results of interface shapes and contact angles agree well with theoretical solutions. After that, to further demonstrate the capability of the present method, several numerical examples of three-component fluid flows are presented, including a bubble rising across a fluid-fluid interface, single droplet falling through a fluid-fluid interface, the collision-coalescence of two droplets, and the non-contact collision of two droplets. It is shown that the present method can successfully handle complex interactions among three components.

  2. Non-Newtonian particulate flow simulation: A direct-forcing immersed boundary-lattice Boltzmann approach

    NASA Astrophysics Data System (ADS)

    Amiri Delouei, A.; Nazari, M.; Kayhani, M. H.; Kang, S. K.; Succi, S.

    2016-04-01

    In the current study, a direct-forcing immersed boundary-non-Newtonian lattice Boltzmann method (IB-NLBM) is developed to investigate the sedimentation and interaction of particles in shear-thinning and shear-thickening fluids. In the proposed IB-NLBM, the non-linear mechanics of non-Newtonian particulate flows is detected by combination of the most desirable features of immersed boundary and lattice Boltzmann methods. The noticeable roles of non-Newtonian behavior on particle motion, settling velocity and generalized Reynolds number are investigated by simulating benchmark problem of one-particle sedimentation under the same generalized Archimedes number. The effects of extra force due to added accelerated mass are analyzed on the particle motion which have a significant impact on shear-thinning fluids. For the first time, the phenomena of interaction among the particles, such as Drafting, Kissing, and Tumbling in non-Newtonian fluids are investigated by simulation of two-particle sedimentation and twelve-particle sedimentation. The results show that increasing the shear-thickening behavior of fluid leads to a significant increase in the kissing time. Moreover, the transverse position of particles for shear-thinning fluids during the tumbling interval is different from Newtonian and the shear-thickening fluids. The present non-Newtonian particulate study can be applied in several industrial and scientific applications, like the non-Newtonian sedimentation behavior of particles in food industrial and biological fluids.

  3. Phase diagram of a bidispersed hard-rod lattice gas in two dimensions

    NASA Astrophysics Data System (ADS)

    Kundu, Joyjit; Stilck, Jürgen F.; Rajesh, R.

    2015-12-01

    We obtain, using extensive Monte Carlo simulations, virial expansion and a high-density perturbation expansion about the fully packed monodispersed phase, the phase diagram of a system of bidispersed hard rods on a square lattice. We show numerically that when the length of the longer rods is 7, two continuous transitions may exist as the density of the longer rods is increased, keeping the density of shorter rods fixed: first from a low-density isotropic phase to a nematic phase, and second from the nematic to a high-density isotropic phase. The difference between the critical densities of the two transitions decreases to zero at a critical density of the shorter rods so that the fully packed phase is disordered for any composition. When both the rod lengths are larger than 6, we observe the existence of two transitions along the fully packed line as the composition is varied. Low-density virial expansion, truncated at the second virial coefficient, reproduces features of the first transition. By developing a high-density perturbation expansion, we show that when one of the rods is long enough, there will be at least two isotropic-nematic transitions along the fully packed line as the composition is varied.

  4. Hybrid Lattice Boltzmann Method for the Simulation of Blending Process in Static Mixers

    NASA Astrophysics Data System (ADS)

    Latt, Jonas; Kontaxakis, Dimitrios; Chatagny, Laurent; Muggli, Felix; Chopard, Bastien

    2013-12-01

    A lattice Boltzmann method is proposed to simulate the blending of two fluids in static, laminar mixers. The method uses a mesh-based algorithm to solve for the fluid flow, and a meshless technique to trace the interface between the blended fluids. This hybrid approach is highly accurate, because the position of the interface can be traced beyond the resolution of the grid. The numerical diffusion is negligible in this model, and it is possible to reproduce mixing patterns that contain more than one hundred striations with high fidelity. The implementation of this method in the massively parallel library Palabos is presented, and simulation results are compared with experimental data to emphasize the accuracy of the results.

  5. Photonic lattice simulation of dissipation-induced correlations in bosonic systems

    PubMed Central

    Rai, Amit; Lee, Changhyoup; Noh, Changsuk; Angelakis, Dimitris G.

    2015-01-01

    We propose an optical simulation of dissipation-induced correlations in one-dimensional (1D) interacting bosonic systems, using a two-dimensional (2D) array of linear photonic waveguides and only classical light. We show that for the case of two bosons in a 1D lattice, one can simulate on-site two-body dissipative dynamics using a linear 2D waveguide array with lossy diagonal waveguides. The intensity distribution of the propagating light directly maps out the wave function, allowing one to observe the dissipation-induced correlations with simple measurements. Beyond the on-site model, we also show that a generalised model containing nearest-neighbour dissipative interaction can be engineered and probed in the proposed set-up. PMID:25708778

  6. Computer code for the atomistic simulation of lattice defects and dynamics. [COMENT code

    SciTech Connect

    Schiffgens, J.O.; Graves, N.J.; Oster, C.A.

    1980-04-01

    This document has been prepared to satisfy the need for a detailed, up-to-date description of a computer code that can be used to simulate phenomena on an atomistic level. COMENT was written in FORTRAN IV and COMPASS (CDC assembly language) to solve the classical equations of motion for a large number of atoms interacting according to a given force law, and to perform the desired ancillary analysis of the resulting data. COMENT is a dual-purpose intended to describe static defect configurations as well as the detailed motion of atoms in a crystal lattice. It can be used to simulate the effect of temperature, impurities, and pre-existing defects on radiation-induced defect production mechanisms, defect migration, and defect stability.

  7. Lattice-Boltzmann Simulation of Tablet Dissolution in Complex Hydrodynamic Environment

    NASA Astrophysics Data System (ADS)

    Jiang, Jiaolong; Sun, Ning; Park, Taeshin; Ko, Glen H.; Gersappe, Dilip

    2015-03-01

    Using the Lattice-Boltzmann method, we developed a 3D model to study the tablet dissolution process in a complex hydrodynamic environment involving spatially varying velocity and shear forces. The results show that a turbulent flow is formed in the region above the tablet, which has been obtained by visualization experiments. The dissolution profiles were obtained by incorporating detailed kinetics, showing good agreement with case studies from literature. After studying the influence of the paddle speed and the size of the system, we simulated the dissolution process for multicomponent tablets. Our results indicate how the hydrodynamic environment would affect the dissolution process by changing the local concentration of components near the tablet as well as by the particle erosion under high fluid velocity. Since the code was successfully parallelized, the simulation for comparatively large systems is possible now.

  8. Lattice Boltzmann Simulations for High Density Ratio Flows of Multiphase Fluids

    NASA Astrophysics Data System (ADS)

    Wei, Yikun; Qian, Yuehong

    2010-11-01

    In the present communication, we will show that the compression effect of the Redlich-Kwong equation of state(EOS) is lower than that of the van der Waals (vdW) EOS. The Redlich-Kwong equation of state has a better agreement with experimental data for the coexistence curve than the van derWaals (vdW) EOS. We implement the Redlich-Kwong EOS in the lattice Boltzmann simulations via a pseudo-potential. As a result, multi-phase flows with large density ratios may be simulated, thus many real applications in engineering problems can be applied. Acknowledgement: This research is supported in part by Ministry of Education in China via project IRT0844 and NSFC project 10625210 and Shanghai Sci and Tech. Com. Project 08ZZ43

  9. Simulation of flow of mixtures through anisotropic porous media using a lattice Boltzmann model.

    PubMed

    Mendoza, M; Wittel, F K; Herrmann, H J

    2010-08-01

    We propose a description for transient penetration simulations of miscible and immiscible fluid mixtures into anisotropic porous media, using the lattice Boltzmann (LB) method. Our model incorporates hydrodynamic flow, advection-diffusion, surface tension, and the possibility for global and local viscosity variations to consider various types of hardening fluids. The miscible mixture consists of two fluids, one governed by the hydrodynamic equations and one by advection-diffusion equations. We validate our model on standard problems like Poiseuille flow, the collision of a drop with an impermeable, solid interface and the deformation of the fluid due to surface tension forces. To demonstrate the applicability to complex geometries, we simulate the invasion process of mixtures into wood spruce samples.

  10. Simulation of Droplets Collisions Using Two-Phase Entropic Lattice Boltzmann Method

    NASA Astrophysics Data System (ADS)

    Mazloomi Moqaddam, A.; Chikatamarla, S. S.; Karlin, I. V.

    2015-12-01

    The recently introduced entropic lattice Boltzmann model for multiphase flows (Mazloomi et al. in Phys Rev Lett 114:174502, 2015) is used to simulate binary droplet collisions. The entropy-based stabilization, together with a new polynomial equation of state, enhances performance of the model and allow us to simulate droplet collision for various Weber and Reynolds numbers and large liquid to vapor density ratio. Different types of droplet collision outcomes, namely coalescence, stretching separation and reflexive separation are recovered in a range of impact parameter for two equal sized droplets. The results demonstrated the essential role played by the surface tension, kinematic viscosity, impact parameter and relative velocity in the droplet collision dynamics leading to coalescence or separation collision outcomes. Comparison between numerical results and experiments in both coalescence and separation collisions demonstrate viability of the presented model.

  11. Lattice Boltzmann Simulation of Blood Flow in Blood Vessels with the Rolling Massage

    NASA Astrophysics Data System (ADS)

    Yi, Hou-Hui; Xu, Shi-Xiong; Qian, Yue-Hong; Fang, Hai-Ping

    2005-12-01

    The rolling massage manipulation is a classic Chinese massage, which is expected to improve the circulation by pushing, pulling and kneading of the muscle. A model for the rolling massage manipulation is proposed and the lattice Boltzmann method is applied to study the blood flow in the blood vessels. The simulation results show that the blood flux is considerably modified by the rolling massage and the explicit value depends on the rolling frequency, the rolling depth, and the diameter of the vessel. The smaller the diameter of the blood vessel, the larger the enhancement of the blood flux by the rolling massage. The model, together with the simulation results, is expected to be helpful to understand the mechanism and further development of rolling massage techniques.

  12. Lattice Boltzmann simulations of flapping wings: The flock effect and the lateral wind effect

    NASA Astrophysics Data System (ADS)

    de Rosis, Alessandro

    2014-02-01

    In this paper, numerical analysis aiming at simulating biological organisms immersed in a fluid are carried out. The fluid domain is modeled through the lattice Boltzmann (LB) method, while the immersed boundary method is used to account for the position of the organisms idealized as rigid bodies. The time discontinuous Galerkin method is employed to compute body motion. An explicit coupling strategy to combine the adopted numerical methods is proposed. The vertical take-off of a couple of butterflies is numerically simulated in different scenarios, showing the mutual interaction that a butterfly exerts on the other one. Moreover, the effect of lateral wind is investigated. A critical threshold value of the lateral wind is defined, thus corresponding to an increasing arduous take-off.

  13. The Lattice Kinetic Monte Carlo Simulation of Atomic Diffusion and Structural Transition for Gold

    PubMed Central

    He, Xiang; Cheng, Feng; Chen, Zhao-Xu

    2016-01-01

    For the kinetic simulation of metal nanoparticles, we developed a self-consistent coordination-averaged energies for Au atoms based on energy properties of gold bulk phases. The energy barrier of the atom pairing change is proposed and holds for the microscopic reversibility principle. By applying the lattice kinetic Monte Carlo simulation on gold films, we found that the atomic diffusion of Au on the Au(111) surface undergoes a late transition state with an energy barrier of about 0.2 eV and a prefactor between 40~50 Å2/ps. This study also investigates the structural transition from spherical to faceted gold nanoparticles upon heating. The temperatures of structural transition are in agreement with the experimental melting temperatures of gold nanoparticles with diameters ranging from 2 nm to 8 nm. PMID:27629538

  14. Lattice Boltzmann simulation of alumina-water nanofluid in a square cavity

    PubMed Central

    2011-01-01

    A lattice Boltzmann model is developed by coupling the density (D2Q9) and the temperature distribution functions with 9-speed to simulate the convection heat transfer utilizing Al2O3-water nanofluids in a square cavity. This model is validated by comparing numerical simulation and experimental results over a wide range of Rayleigh numbers. Numerical results show a satisfactory agreement between them. The effects of Rayleigh number and nanoparticle volume fraction on natural convection heat transfer of nanofluid are investigated in this study. Numerical results indicate that the flow and heat transfer characteristics of Al2O3-water nanofluid in the square cavity are more sensitive to viscosity than to thermal conductivity. PMID:21711683

  15. Low noise optical lattices for a Li-6 Fermi gas microscope

    NASA Astrophysics Data System (ADS)

    Mazurenko, Anton; Parsons, Maxwell; Chiu, Christie; Huber, Florian; Blatt, Sebastian; Greiner, Markus

    2015-05-01

    We report on recent progress towards single-site resolved imaging of fermions in an optical lattice. Fermionic 6-Li atoms are trapped in an optical lattice 10 μm below a high-quality reference surface in the image plane of a high resolution (NA 0.85) imaging system. We have created a highly intensity-stable optical lattice whose depth remains adjustable over three orders of magnitude. The high optical resolution enables a band mapping technique that allows detection of less than 1000 atoms in the ground band of the lattice. We use this technique to measure the decay of the radial ground band population and find lifetimes up to 70 seconds, limited by spontaneous scattering of lattice light. ARO DARPA OLE, ARO MURI, NSF, AFOSR MURI, and The Moore Foundation.

  16. Lattice Boltzmann simulation of coalescence of multiple droplets on nonideal surfaces

    NASA Astrophysics Data System (ADS)

    Zhou, Wenchao

    2015-11-01

    The interaction dynamics of droplets on a solid surface is a fundamental problem that is important to a wide variety of industrial applications, such as inkjet printing. Most previous research has focused on a single droplet and little research has been reported on the dynamics of multiple-droplet interactions on surfaces. Recently, Zhou et al. [W. Zhou, D. Loney, A. G. Fedorov, F. L. Degertekin, and D. W. Rosen, Lattice Boltzmann simulations of multiple-droplet interaction dynamics, Phys. Rev. E 89, 033311 (2014), 10.1103/PhysRevE.89.033311] reported an efficient numerical solver based on the lattice Boltzmann method (LBM) that enabled the simulation of the multiple-droplet interaction dynamics on an ideal surface (i.e., smooth and homogeneous). In order to predict the interaction dynamics in the real world, it is necessary to take into consideration the contact angle hysteresis phenomenon on a nonideal surface, which is possibly caused by the surface roughness and chemical inhomogeneity of the surface. In this paper a dynamic contact angle boundary condition is developed to take into account the contact angle hysteresis effect based on the previously reported LBM. The improved LBM is validated with experimental data from the literature. The influence of the droplet impact conditions (e.g., fluid properties and impingement velocity), droplet spacing, and surface conditions on the two-droplet interaction dynamics is investigated with the validated LBM. Interesting phenomena are observed and discussed. The interaction of a line of six droplets on a nonideal surface is simulated to demonstrate the powerful capability of the developed numerical solver in simulating the multiple-droplet interaction dynamics in the real world.

  17. Color-gradient lattice Boltzmann model for simulating droplet motion with contact-angle hysteresis.

    PubMed

    Ba, Yan; Liu, Haihu; Sun, Jinju; Zheng, Rongye

    2013-10-01

    Lattice Boltzmann method (LBM) is an effective tool for simulating the contact-line motion due to the nature of its microscopic dynamics. In contact-line motion, contact-angle hysteresis is an inherent phenomenon, but it is neglected in most existing color-gradient based LBMs. In this paper, a color-gradient based multiphase LBM is developed to simulate the contact-line motion, particularly with the hysteresis of contact angle involved. In this model, the perturbation operator based on the continuum surface force concept is introduced to model the interfacial tension, and the recoloring operator proposed by Latva-Kokko and Rothman is used to produce phase segregation and resolve the lattice pinning problem. At the solid surface, the color-conserving wetting boundary condition [Hollis et al., IMA J. Appl. Math. 76, 726 (2011)] is applied to improve the accuracy of simulations and suppress spurious currents at the contact line. In particular, we present a numerical algorithm to allow for the effect of the contact-angle hysteresis, in which an iterative procedure is used to determine the dynamic contact angle. Numerical simulations are conducted to verify the developed model, including the droplet partial wetting process and droplet dynamical behavior in a simple shear flow. The obtained results are compared with theoretical solutions and experimental data, indicating that the model is able to predict the equilibrium droplet shape as well as the dynamic process of partial wetting and thus permits accurate prediction of contact-line motion with the consideration of contact-angle hysteresis.

  18. Simulation by using the lattice Boltzmann method of microscopic particle motion induced by artificial cilia

    NASA Astrophysics Data System (ADS)

    Alapati, Suresh; Che, Woo Seong; Mannoor, Madhusoodanan; Suh, Yong Kweon

    2016-06-01

    In this paper, we present the results obtained from the simulation of particle motion induced by the fluid flow driven by an array of beating artificial cilia inside a micro-channel. A worm-like-chain model is used to simulate the elastic cilia, and the lattice Boltzmann equation is used to compute the fluid flow. We employ a harmonic force at the extreme tip of each cilium to actuate it. Our simulation methods are first validated by applying them to the motion of a single cilium and a freely falling sphere. After validation, we simulate the fluid flow generated by an array of beating cilia and find that a maximum flow rate is achieved at an optimum sperm number. Next, we simulate the motion of a neutrally buoyant spherical particle at this optimum sperm number by tracking the particle motion with a smoothed profile method. We address the effect of the following parameters on the particle velocity: the gap between cilia and particle, the particle size, the cilia density, and the presence of an array of intermediate particles.

  19. Simulation of Two Phase Fluid Flow With Various Kinds of Barriers Using Lattice Boltzmann Method

    NASA Astrophysics Data System (ADS)

    Wijaya, Imam; Purqon, Acep

    2016-08-01

    Multiphase fluid flow in a pore medium is a problem that is very interesting to be learned. In its flow, the fluid can experience a few of barriers / obstacles like the exsisting of things in the flow medium. The existence of the barriers can detain the rate speed of the fluid flow. The barries that its form is different will provide influence to the speed of of fluid flow that is different as well. To know the influence of barriers form twards the profile of fluid speed rate, is conducted by the simulation by using Lattice Boltzmann Methode (LBM). In this simulation, the barriers is varied in the form of circle, square, and ellips. From simulation that is conducted, to known the influence of barriers variations twards the fluid speed, ploted by the graph of the fluid speed relations along simulation time and plotted by the fluid speed vector in each posisition. From the simulation, it is obtained that the barriers with square formed produced the higest speed rate of the fluid flow, with the speed rate 0.26 lu/ts, then circle formed with the speed rate 0.24 lu/ts, and the last square formed with speed rate 0.24 lu/ts.

  20. Micro Blowing Simulations Using a Coupled Finite-Volume Lattice-Boltzman n L ES Approach

    NASA Technical Reports Server (NTRS)

    Menon, S.; Feiz, H.

    1990-01-01

    Three dimensional large-eddy simulations (LES) of single and multiple jet-in-cross-flow (JICF) are conducted using the 19-bit Lattice Boltzmann Equation (LBE) method coupled with a conventional finite-volume (FV) scheme. In this coupled LBE-FV approach, the LBE-LES is employed to simulate the flow inside the jet nozzles while the FV-LES is used to simulate the crossflow. The key application area is the use of this technique is to study the micro blowing technique (MBT) for drag control similar to the recent experiments at NASA/GRC. It is necessary to resolve the flow inside the micro-blowing and suction holes with high resolution without being restricted by the FV time-step restriction. The coupled LBE-FV-LES approach achieves this objectives in a computationally efficient manner. A single jet in crossflow case is used for validation purpose and the results are compared with experimental data and full LBE-LES simulation. Good agreement with data is obtained. Subsequently, MBT over a flat plate with porosity of 25% is simulated using 9 jets in a compressible cross flow at a Mach number of 0.4. It is shown that MBT suppresses the near-wall vortices and reduces the skin friction by up to 50 percent. This is in good agreement with experimental data.

  1. Lattice Boltzmann simulation of rising bubble dynamics using an effective buoyancy method

    NASA Astrophysics Data System (ADS)

    Ngachin, Merlin; Galdamez, Rinaldo G.; Gokaltun, Seckin; Sukop, Michael C.

    2015-08-01

    This study describes the behavior of bubbles rising under gravity using the Shan and Chen-type multicomponent multiphase lattice Boltzmann method (LBM) [X. Shan and H. Chen, Phys. Rev. E47, 1815 (1993)]. Two-dimensional (2D) single bubble motions were simulated, considering the buoyancy effect for which the topology of the bubble was characterized by the nondimensional Eötvös (Eo), and Morton (M) numbers. In this study, a new approach based on the "effective buoyancy" was adopted and proven to be consistent with the expected bubble shape deformation. This approach expands the range of effective density differences between the bubble and the liquid that can be simulated. Based on the balance of forces acting on the bubble, it can deform from spherical to ellipsoidal shape with skirts appearing at high Eo number. A benchmark computational case for qualitative and quantitative validation was performed using COMSOL Multiphysics based on the level set method. Simulations were conducted for 1 ≤ Eo ≤ 100 and 3 × 10-6 ≤ M ≤ 2.73 × 10-3. Interfacial tension was checked through simulations without gravity, where Laplace's law was satisfied. Finally, quantitative analyses based on the terminal rise velocity and the degree of circularity was performed for various Eo and M values. Our results were compared with both the theoretical shape regimes given in literature and available simulation results.

  2. An improved immersed boundary-lattice Boltzmann method for simulating three-dimensional incompressible flows

    NASA Astrophysics Data System (ADS)

    Wu, J.; Shu, C.

    2010-07-01

    The recently proposed boundary condition-enforced immersed boundary-lattice Boltzmann method (IB-LBM) [14] is improved in this work to simulate three-dimensional incompressible viscous flows. In the conventional IB-LBM, the restoring force is pre-calculated, and the non-slip boundary condition is not enforced as compared to body-fitted solvers. As a result, there is a flow penetration to the solid boundary. This drawback was removed by the new version of IB-LBM [14], in which the restoring force is considered as unknown and is determined in such a way that the non-slip boundary condition is enforced. Since Eulerian points are also defined inside the solid boundary, the computational domain is usually regular and the Cartesian mesh is used. On the other hand, to well capture the boundary layer and in the meantime, to save the computational effort, we often use non-uniform mesh in IB-LBM applications. In our previous two-dimensional simulations [14], the Taylor series expansion and least squares-based lattice Boltzmann method (TLLBM) was used on the non-uniform Cartesian mesh to get the flow field. The final expression of TLLBM is an algebraic formulation with some weighting coefficients. These coefficients could be computed in advance and stored for the following computations. However, this way may become impractical for 3D cases as the memory requirement often exceeds the machine capacity. The other way is to calculate the coefficients at every time step. As a result, extra time is consumed significantly. To overcome this drawback, in this study, we propose a more efficient approach to solve lattice Boltzmann equation on the non-uniform Cartesian mesh. As compared to TLLBM, the proposed approach needs much less computational time and virtual storage. Its good accuracy and efficiency are well demonstrated by its application to simulate the 3D lid-driven cubic cavity flow. To valid the combination of proposed approach with the new version of IBM [14] for 3D flows

  3. Application of lattice Boltzmann method to a micro-scale flow simulation in the porous electrode of a PEM fuel cell

    NASA Astrophysics Data System (ADS)

    Park, J.; Matsubara, M.; Li, X.

    The electrode of a PEM fuel cell is a porous medium generally made of carbon cloth or paper. Such a porous electrode has been widely modeled as a homogeneous porous medium with a constant permeability in the literature of PEM fuel cell. In fact, most of gas diffusion media are not homogeneous having non-isotropic permeability. In case of carbon cloth, the porous structure consists of carbon fiber tows, the bundles of carbon fiber, and void spaces among tows. The combinational effect of the void space and tow permeability results in the effective permeability of the porous electrode. In this work, the lattice Boltzmann method is applied to the simulation of the flow in the electrode of a PEM fuel cell. The electrode is modeled as void space and porous region which has certain permeability and the Stokes and Brinkman equations are solved in the flow field using the lattice Boltzmann model. The effective permeability of the porous medium is calculated and compared to an analytical calculation showing a good agreement. It has been shown that the permeability of porous medium is strongly dependant on the fiber tow orientation in three-dimensional simulations. The lattice Boltzmann method is an efficient and effective numerical scheme to analyze the flow in a complicated geometry such as the porous medium.

  4. Simulation of the gyroid phase in off-lattice models of pure diblock copolymer melts

    NASA Astrophysics Data System (ADS)

    Martínez-Veracoechea, Francisco J.; Escobedo, Fernando A.

    2006-09-01

    Particle-based molecular simulations of pure diblock copolymer (DBC) systems were performed in continuum space via dissipative particle dynamics and Monte Carlo methods for a bead-spring chain model. This model consisted of chains of soft repulsive particles often used with dissipative particle dynamics. The gyroid phase was successfully simulated in DBC melts at selected conditions provided that the simulation box size was commensurate with the gyroid lattice spacing. Simulations were concentrated at conditions where the gyroid phase is expected to be stable which allowed us to outline approximate phase boundaries. When more than one phase was observed by varying simulation box size, thermodynamic stability was discerned by comparing the Helmholtz free energy of the competing phases. For this purpose, chemical potentials were efficiently simulated via an expanded ensemble that gradually inserts/deletes a target chain to/from the system. These simulations employed a novel combination of Bennett's [J. Comput. Phys. 22, 245 (1976)] acceptance-ratio method to estimate free-energy differences and a recently proposed method to get biasing weights that maximize the number of times that the target chain is regrown. The analysis of the gyroid nodes revealed clear evidence of packing frustration in the form of an (entropically) unfavorably overstretching of chains, a phenomenon that has been suggested to provide the structural basis for the limited region of stability of the gyroid phase in the DBC phase diagram. Finally, the G phase and nodal chain stretching were also found in simulations with a completely different DBC particle-based model.

  5. Modeling of gas transport with electrochemical reaction in nickel-yttria-stabilized zirconia anode during thermal cycling by Lattice Boltzmann method

    NASA Astrophysics Data System (ADS)

    Guo, Pengfei; Guan, Yong; Liu, Gang; Liang, Zhiting; Liu, Jianhong; Zhang, Xiaobo; Xiong, Ying; Tian, Yangchao

    2016-09-01

    This work reports an investigation of the impact of microstructure on the performance of solid oxide fuel cells (SOFC) composed of nickel yttria-stabilized zirconia (Ni YSZ). X-ray nano computed tomography (nano-CT) was used to obtain three-dimensional (3D) models of Ni-YSZ composite anode samples subjected to different thermal cycles. Key parameters, such as triple phase boundary (TPB) density, were calculated using 3D reconstructions. The electrochemical reaction occurring at active-TPB was modeled by the Lattice Boltzmann Method for simulation of multi-component mass transfer in porous anodes. The effect of different electrode geometries on the mass transfer and the electrochemical reaction in anodes was studied by TPB distributions measured by nano CT for samples subjected to different thermal cycles. The concentration polarization and the activation polarization were estimated respectively. The results demonstrate that a combined approach involving nano-CT experiments in conjunction with simulations of gas transport and electrochemical reactions using the Lattice Boltzmann method can be used to better understand the relationship between electrode microstructure and performance of nickel yttria-stabilized zirconia anodes.

  6. Evaluation of Airframe Noise Reduction Concepts via Simulations Using a Lattice Boltzmann Approach

    NASA Technical Reports Server (NTRS)

    Fares, Ehab; Casalino, Damiano; Khorrami, Mehdi R.

    2015-01-01

    Unsteady computations are presented for a high-fidelity, 18% scale, semi-span Gulfstream aircraft model in landing configuration, i.e. flap deflected at 39 degree and main landing gear deployed. The simulations employ the lattice Boltzmann solver PowerFLOW® to simultaneously capture the flow physics and acoustics in the near field. Sound propagation to the far field is obtained using a Ffowcs Williams and Hawkings acoustic analogy approach. In addition to the baseline geometry, which was presented previously, various noise reduction concepts for the flap and main landing gear are simulated. In particular, care is taken to fully resolve the complex geometrical details associated with these concepts in order to capture the resulting intricate local flow field thus enabling accurate prediction of their acoustic behavior. To determine aeroacoustic performance, the farfield noise predicted with the concepts applied is compared to high-fidelity simulations of the untreated baseline configurations. To assess the accuracy of the computed results, the aerodynamic and aeroacoustic impact of the noise reduction concepts is evaluated numerically and compared to experimental results for the same model. The trends and effectiveness of the simulated noise reduction concepts compare well with measured values and demonstrate that the computational approach is capable of capturing the primary effects of the acoustic treatment on a full aircraft model.

  7. Role of interaction energies in the behavior of mixed surfactant systems: a lattice Monte Carlo simulation.

    PubMed

    Poorgholami-Bejarpasi, Niaz; Hashemianzadeh, Majid; Mousavi-Khoshdel, S Morteza; Sohrabi, Beheshteh

    2010-09-07

    We have investigated micellization in systems containing two surfactant molecules with the same structure using a lattice Monte Carlo simulation method. For the binary systems containing two surfactants, we have varied the head-head interactions or tail-tail repulsions in order to mimic the nonideal behavior of mixed surfactant systems and to manipulate the net interactions between surfactant molecules. The simulation results indicate that interactions between headgroups or tailgroups have an effect on thermodynamic properties such as the mixed critical micelle concentration (cmc), distribution of aggregates, shape of the aggregates, and composition of the micelles formed. Moreover, we have compared the simulation results with estimates based on regular solution theory, a mean-field theory, to determine the applicability of this theory to the nonideal mixed surfactant systems. We have found that the simulation results agree reasonable well with regular solution theory for the systems with attractions between headgroups and repulsions between tailgroups. However, the large discrepancies observed for the systems with head-head repulsions could be attributed to the disregarding of the correlation effect on the interaction among surfactant molecules and the nonrandom mixing effect in the theory.

  8. Assessment of interaction potential in simulating nonisothermal multiphase systems by means of lattice Boltzmann modeling

    NASA Astrophysics Data System (ADS)

    Zarghami, Ahad; Looije, Niels; Van den Akker, Harry

    2015-08-01

    The pseudopotential lattice Boltzmann model (PP-LBM) is a very popular model for simulating multiphase systems. In this model, phase separation occurs via a short-range attraction between different phases when the interaction potential term is properly chosen. Therefore, the potential term is expected to play a significant role in the model and to affect the accuracy and the stability of the computations. The original PP-LBM suffers from some drawbacks such as being capable of dealing with low density ratios only, thermodynamic inconsistency, and spurious velocities. In this paper, we aim to analyze the PP-LBM with the view to simulate single-component (non-)isothermal multiphase systems at large density ratios and in spite of the presence of spurious velocities. For this purpose, the performance of two popular potential terms and of various implementation schemes for these potential terms is examined. Furthermore, the effects of different parameters (i.e., equation of state, viscosity, etc.) on the simulations are evaluated, and, finally, recommendations for a proper simulation of (non-)isothermal multiphase systems are presented.

  9. Simulation of arrested salt wedges with a multi-layer Shallow Water Lattice Boltzmann model

    NASA Astrophysics Data System (ADS)

    Prestininzi, P.; Montessori, A.; La Rocca, M.; Sciortino, G.

    2016-10-01

    The ability to accurately and efficiently model the intrusion of salt wedges into river beds is crucial to assay its interaction with human activities and the natural environment. We present a 2D multi-layer Shallow Water Lattice Boltzmann (SWLB) model able to predict the salt wedge intrusion in river estuaries. The formulation usually employed for the simulation of gravity currents is here equipped with proper boundary conditions to handle both the downstream seaside outlet and the upstream river inlet. Firstly, the model is validated against highly accurate semi-analytical solutions of the steady state 1D two-layer Shallow Water model. Secondly, the model is applied to a more complex, fully 3D geometry, to assess its capability to handle realistic cases. The simple formulation proposed for the shear interlayer stress is proven to be consistent with the general 3D viscous solution. In addition to the accuracy, the model inherits the efficiency of the Lattice Boltzmann approach to fluid dynamics problems.

  10. Parallel lattice Boltzmann simulation of bubble rising and coalescence in viscous flows

    NASA Astrophysics Data System (ADS)

    Shi, Dongyan; Wang, Zhikai

    2015-07-01

    A parallel three-dimensional lattice Boltzmann scheme for multicomponent immiscible fluids is proposed to simulate bubble rising and coalescence process in viscous flows. The lattice Boltzmann scheme is based on the free-energy model and is parallelized in the share-memory model by using the OpenMP. Bubble interface is described by a diffusion interface method solving the Cahn-Hilliard equation and both the surface tension force and the buoyancy are introduced in a form of discrete body force. To avoid the numerical instability caused by the interface deformation, the 18 point finite difference scheme is utilized to calculate the first- and second-order space derivative. The correction of the parallel scheme handling three-dimensional interfaces is verified by the Laplace law and the dynamic characteristics of an isolated bubble in stationary flows. Subsequently, effects of the initially relative position, accompanied by the size ratio on bubble-bubble interaction are studied. The results show that the present scheme can effectively describe the bubble interface dynamics, even if rupture and restructure occurs. In addition to the repulsion and coalescence phenomenon due to the relative position, the size ratio also plays an insignificant role in bubble deformation and trajectory.

  11. Simulation of finite size particles in turbulent flows using entropic lattice boltzmann method

    NASA Astrophysics Data System (ADS)

    Gupta, Abhineet; Clercx, Herman J. H.; Toschi, Federico

    2016-11-01

    Particle-laden turbulent flows occur in variety of industrial applications. While the numerical simulation of such flows has seen significant advances in recent years, it still remains a challenging problem. Many studies investigated the rheology of dense suspensions in laminar flows as well as the dynamics of point-particles in turbulence. Here we will present results on the development of numerical methods, based on the Lattice Boltzmann method, suitable for the study of suspensions of finite-size particles under turbulent flow conditions and with varying geometrical complexity. The turbulent flow is modeled by an entropic lattice Boltzmann method, and the interaction between particles and carrier fluid is modeled using bounce back rule. Direct contact and lubrication force models for particle-particle interactions and particle-wall interaction are taken into account to allow for a full four-way coupled interaction. The accuracy and robustness of the method is discussed by validating velocity profile in turbulent pipe flow, sedimentation velocity of spheres in duct flow and resistance functions of approaching particles. Results show that the velocity profiles and turbulence statistics can be significantly altered by the presence of the dispersed solid phase. The author is supported by Shell-NWO computational sciences for energy research (CSER) Grant (12CSER034).

  12. Lattice Boltzmann simulations of liquid crystal particulate flow in a channel with finite anchoring boundary conditions

    NASA Astrophysics Data System (ADS)

    Zhang, Rui; Roberts, Tyler; de Pablo, Juan; dePablo Team

    2014-11-01

    Liquid crystals (LC) posses anisotropic viscoelastic properties, and, as such, LC flow can be incredibly complicated. Here we employ a hybrid lattice Boltzmann method (pioneered by Deniston, Yeomans and Cates) to systematically study the hydrodynamics of nematic liquid crystals (LCs) with and without solid particles. This method evolves the velocity field through lattice Boltzmann and the LC-order parameter via a finite-difference solver of the Beris-Edwards equation. The evolution equation of the boundary points with finite anchoring is obtained through Poisson bracket formulation. Our method has been validated by matching the Ericksen-Leslie theory. We demonstrate two applications in the flow alignment regime. We first investigate a hybrid channel flow in which the top and bottom walls have different anchoring directions. By measuring the apparent shear viscosity in terms of Couette flow, we achieve a viscosity inhomogeneous system which may be applicable to nano particle processing. In the other example, we introduce a homeotropic spherical particle to the channel, and focus on the deformations of the defect ring due to anchorings and flow. The results are then compared to the molecular dynamics simulations of a colloid particle in an LC modeled by a Gay-Berne potential.

  13. Discretization effects and the scalar meson correlator in mixed-action lattice simulations

    SciTech Connect

    Aubin, C.; Laiho, Jack; Van de Water, Ruth S.

    2008-06-01

    We study discretization effects in a mixed-action lattice theory with domain-wall valence quarks and Asqtad-improved staggered sea quarks. At the level of the chiral effective Lagrangian, discretization effects in the mixed-action theory give rise to two new parameters as compared to the lowest order Lagrangian for rooted-staggered fermions - the residual quark mass m{sub res} and the mixed valence-sea meson mass splitting {delta}{sub mix}. We find that m{sub res}, which parametrizes explicit chiral symmetry breaking in the mixed-action theory, is approximately one-quarter the size of our lightest valence quark mass on our coarser lattice spacing and of comparable size to that of simulations by the RBC and UKQCD Collaborations. We also find that the size of {delta}{sub mix} is comparable to the size of the smallest of the staggered meson taste splittings measured by the MILC Collaboration. Because lattice artifacts are different in the valence and sea sectors of the mixed-action theory, they give rise to unitarity-violating effects that disappear in the continuum limit, some of which should be described by mixed-action chiral perturbation theory (MA{chi}PT). Such effects are expected to be mild for many quantities of interest but are expected to be significant in the case of the isovector scalar (a{sub 0}) correlator. Specifically, once the parameters m{sub res}, {delta}{sub mix}, and two others that can be determined from the light pseudoscalar meson spectrum are known, the two-particle intermediate state 'bubble' contribution to the scalar correlator is completely predicted within MA{chi}PT. We find that the behavior of the scalar meson correlator is quantitatively consistent with the MA{chi}PT prediction; this supports the claim that MA{chi}PT describes the dominant unitarity-violating effects in the mixed-action theory and can therefore be used to remove lattice artifacts and recover physical quantities.

  14. Lattice Boltzmann method simulating hemodynamics in the three-dimensional stenosed and recanalized human carotid bifurcations

    NASA Astrophysics Data System (ADS)

    Kang, XiuYing

    2015-01-01

    By using the lattice Boltzmann method (LBM) pulsatile blood flows were simulated in three-dimensional moderate stenosed and recanalized carotid bifurcations to understand local hemodynamics and its relevance in arterial atherosclerosis formation and progression. The helical flow patterns, secondary flow and wall dynamical pressure spatiotemporal distributions were investigated, which leads to the disturbed shear forces in the carotid artery bifurcations. The wall shear stress distributions indicated by time-averaged wall shear stress (TAWSS), oscillatory shear index (OSI), and the relative residence time (RRT) in a cardiac cycle revealed the regions where atherosclerotic plaques are prone to form, extend or rupture. This study also illustrates the point that locally disturbed flow may be considered as an indicator for early atherosclerosis diagnosis. Additionally the present work demonstrates the robust and highly efficient advantages of the LBM for the hemodynamics study of the human blood vessel system.

  15. Chiral Magnetic Effect and Anomalous Transport from Real-Time Lattice Simulations

    SciTech Connect

    Müller, Niklas; Schlichting, Sören; Sharma, Sayantan

    2016-09-30

    Here, we present a first-principles study of anomaly induced transport phenomena by performing real-time lattice simulations with dynamical fermions coupled simultaneously to non-Abelian S U ( N c ) and Abelian U ( 1 ) gauge fields. By investigating the behavior of vector and axial currents during a sphaleron transition in the presence of an external magnetic field, we demonstrate how the interplay of the chiral magnetic and chiral separation effect leads to the formation of a propagating wave. Furthermore, we analyze the dependence of the magnitude of the induced vector current and the propagation of the wave on the amount of explicit chiral symmetry breaking due to finite quark masses.

  16. Chiral Magnetic Effect and Anomalous Transport from Real-Time Lattice Simulations

    DOE PAGES

    Müller, Niklas; Schlichting, Sören; Sharma, Sayantan

    2016-09-30

    Here, we present a first-principles study of anomaly induced transport phenomena by performing real-time lattice simulations with dynamical fermions coupled simultaneously to non-Abelian S U ( N c ) and Abelian U ( 1 ) gauge fields. By investigating the behavior of vector and axial currents during a sphaleron transition in the presence of an external magnetic field, we demonstrate how the interplay of the chiral magnetic and chiral separation effect leads to the formation of a propagating wave. Furthermore, we analyze the dependence of the magnitude of the induced vector current and the propagation of the wave on themore » amount of explicit chiral symmetry breaking due to finite quark masses.« less

  17. Monte Carlo simulations of a kagome lattice with magnetic dipolar interactions

    NASA Astrophysics Data System (ADS)

    Holden, M. S.; Plumer, M. L.; Saika-Voivod, I.; Southern, B. W.

    2015-06-01

    The results of extensive Monte Carlo simulations of classical spins on the two-dimensional kagome lattice with only dipolar interactions are presented. In addition to revealing the sixfold-degenerate ground state, the nature of the finite-temperature phase transition to long-range magnetic order is discussed. Low-temperature states consisting of mixtures of degenerate ground-state configurations separated by domain walls can be explained as a result of competing exchange-like and shape-anisotropy-like terms in the dipolar coupling. Fluctuations between pairs of degenerate spin configurations are found to persist well into the ordered state as the temperature is lowered until locking in to a low-energy state.

  18. Lattice Boltzmann Simulation of Healthy and Defective Red Blood Cell Settling in Blood Plasma.

    PubMed

    Hashemi, Z; Rahnama, M; Jafari, S

    2016-05-01

    In this paper, an attempt has been made to study sedimentation of a red blood cell (RBC) in a plasma-filled tube numerically. Such behaviors are studied for a healthy and a defective cell which might be created due to human diseases, such as diabetes, sickle-cell anemia, and hereditary spherocytosis. Flow-induced deformation of RBC is obtained using finite-element method (FEM), while flow and fluid-membrane interaction are handled using lattice Boltzmann (LB) and immersed boundary methods (IBMs), respectively. The effects of RBC properties as well as its geometry and orientation on its sedimentation rate are investigated and discussed. The results show that decreasing frontal area of an RBC and/or increasing tube diameter results in a faster settling. Comparison of healthy and diabetic cells reveals that less cell deformability leads to slower settling. The simulation results show that the sicklelike and spherelike RBCs have lower settling velocity as compared with a biconcave discoid cell.

  19. Artificial Gauge Field and Topological Phase in a Conventional Two-dimensional Electron Gas with Antidot Lattices

    PubMed Central

    Shi, Likun; Lou, Wenkai; Cheng, F.; Zou, Y. L.; Yang, Wen; Chang, Kai

    2015-01-01

    Based on the Born-Oppemheimer approximation, we divide the total electron Hamiltonian in a spin-orbit coupled system into the slow orbital motion and the fast interband transition processes. We find that the fast motion induces a gauge field on the slow orbital motion, perpendicular to the electron momentum, inducing a topological phase. From this general designing principle, we present a theory for generating artificial gauge field and topological phase in a conventional two-dimensional electron gas embedded in parabolically graded GaAs/InxGa1−xAs/GaAs quantum wells with antidot lattices. By tuning the etching depth and period of the antidot lattices, the band folding caused by the antidot potential leads to the formation of minibands and band inversions between neighboring subbands. The intersubband spin-orbit interaction opens considerably large nontrivial minigaps and leads to many pairs of helical edge states in these gaps. PMID:26471126

  20. Lattice Boltzmann method simulations of Stokes number effects on particle motion in a channel flow

    NASA Astrophysics Data System (ADS)

    Zhang, Lenan; Jebakumar, Anand Samuel; Abraham, John

    2016-06-01

    In a recent experimental study by Lau and Nathan ["Influence of Stokes number on the velocity and concentration distributions in particle-laden jets," J. Fluid Mech. 757, 432 (2014)], it was found that particles in a turbulent pipe flow tend to migrate preferentially toward the wall or the axis depending on their Stokes number (St). Particles with a higher St (>10) are concentrated near the axis while those with lower St (<1) move toward the walls. Jebakumar et al. ["Lattice Boltzmann method simulations of Stokes number effects on particle trajectories in a wall-bounded flow," Comput. Fluids 124, 208 (2016)] have carried out simulations of a particle in a laminar channel flow to investigate this behavior. In their work, they report a similar behavior where particles with low St migrate toward the wall and oscillate about a mean position near the wall while those with high St oscillate about the channel center plane. They have explained this behavior in terms of the Saffman lift, Magnus lift, and wall repulsion forces acting on the particle. The present work extends the previous work done by Jebakumar et al. and aims to study the behavior of particles at intermediate St ranging from 10 to 20. It is in this range where the equilibrium position of the particle changes from near the wall to the axis and the particle starts oscillating about the axis. The Lattice Boltzmann method is employed to carry out this study. It is shown that the change in mean equilibrium position is related to increasing oscillations of the particle with mean position near the wall which results in the particle moving past the center plane to the opposite side. The responsible mechanisms are explained in detail.

  1. Three-dimensional lattice Boltzmann model for immiscible two-phase flow simulations

    NASA Astrophysics Data System (ADS)

    Liu, Haihu; Valocchi, Albert J.; Kang, Qinjun

    2012-04-01

    We present an improved three-dimensional 19-velocity lattice Boltzmann model for immisicible binary fluids with variable viscosity and density ratios. This model uses a perturbation step to generate the interfacial tension and a recoloring step to promote phase segregation and maintain surfaces. A generalized perturbation operator is derived using the concept of a continuum surface force together with the constraints of mass and momentum conservation. A theoretical expression for the interfacial tension is determined directly without any additional analysis and assumptions. The recoloring algorithm proposed by Latva-Kokko and Rothman is applied for phase segregation, which minimizes the spurious velocities and removes lattice pinning. This model is first validated against the Laplace law for a stationary bubble. It is found that the interfacial tension is predicted well for density ratios up to 1000. The model is then used to simulate droplet deformation and breakup in simple shear flow. We compute droplet deformation at small capillary numbers in the Stokes regime and find excellent agreement with the theoretical Taylor relation for the segregation parameter β=0.7. In the limit of creeping flow, droplet breakup occurs at a critical capillary number 0.35simulations and experiments. Droplet breakup can also be promoted by increasing the Reynolds number. Finally, we numerically investigate a single bubble rising under buoyancy force in viscous fluids for a wide range of Eötvös and Morton numbers. Numerical results are compared with theoretical predictions and experimental results, and satisfactory agreement is shown.

  2. tmLQCD: A program suite to simulate Wilson twisted mass lattice QCD

    NASA Astrophysics Data System (ADS)

    Jansen, Karl; Urbach, Carsten

    2009-12-01

    We discuss a program suite for simulating Quantum Chromodynamics on a 4-dimensional space-time lattice. The basic Hybrid Monte Carlo algorithm is introduced and a number of algorithmic improvements are explained. We then discuss the implementations of these concepts as well as our parallelisation strategy in the actual simulation code. Finally, we provide a user guide to compile and run the program. Program summaryProgram title: tmLQCD Catalogue identifier: AEEH_v1_0 Program summary URL::http://cpc.cs.qub.ac.uk/summaries/AEEH_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public Licence (GPL) No. of lines in distributed program, including test data, etc.: 122 768 No. of bytes in distributed program, including test data, etc.: 931 042 Distribution format: tar.gz Programming language: C and MPI Computer: any Operating system: any with a standard C compiler Has the code been vectorised or parallelised?: Yes. One or optionally any even number of processors may be used. Tested with up to 32 768 processors RAM: no typical values available Classification: 11.5 External routines: LAPACK [1] and LIME [2] library Nature of problem: Quantum Chromodynamics Solution method: Markov Chain Monte Carlo using the Hybrid Monte Carlo algorithm with mass preconditioning and multiple time scales [3]. Iterative solver for large systems of linear equations. Restrictions: Restricted to an even number of (not necessarily mass degenerate) quark flavours in the Wilson or Wilson twisted mass formulation of lattice QCD. Running time: Depending on the problem size, the architecture and the input parameters from a few minutes to weeks. References:http://www.netlib.org/lapack/. USQCD, http://usqcd.jlab.org/usqcd-docs/c-lime/. C. Urbach, K. Jansen, A. Shindler, U. Wenger, Comput. Phys. Commun. 174 (2006) 87, hep-lat/0506011.

  3. Superfluid to Normal Fluid Phase Transition in the Bose Gas Trapped in Two-Dimensional Optical Lattices at Finite Temperature

    NASA Astrophysics Data System (ADS)

    Pires, M. O. C.; de Passos, E. J. V.

    2017-02-01

    We develop the Hartree-Fock-Bogoliubov theory at finite temperature for Bose gas trapped in the two-dimensional optical lattice with the on-site energy low enough that the gas presents superfluid properties. We obtain the condensate density as function of the temperature neglecting the anomalous density in the thermodynamics equation. The condensate fraction provides two critical temperature. Below the temperature T_{C1}, there is one condensate fraction. Above two condensate fractions merger up to the critical temperature T_{C2}. At temperatures larger than T_{C2}, the condensate fraction is null and, therefore, the gas is normal fluid. We resume by a finite-temperature phase diagram where three domains can be identified: the normal fluid, the superfluid with one stable condensate fraction and the superfluid with two condensate fractions being unstable one of them.

  4. Summary of HTGR (high-temperature gas-cooled reactor) benchmark data from the high temperature lattice test reactor

    SciTech Connect

    Newman, D.F.

    1989-10-01

    The High Temperature Lattice Test Reactor (HTLTR) was a unique critical facility specifically built and operated to measure variations in neutronic characteristics of high temperature gas cooled reactor (HTGR) lattices at temperatures up to 1000{degree}C. The Los Alamos National Laboratory commissioned Pacific Northwest Laboratory (PNL) to prepare this summary reference report on the HTLTR benchmark data and its associated documentation. In the initial stages of the program, the principle of the measurement of k{sub {infinity}} using the unpoisoned technique (developed by R.E. Heineman of PNL) was subjected to extensive peer review within PNL and the General Atomic Company. A number of experiments were conducted at PNL in the Physical Constants Testing Reactor (PCTR) using both the unpoisoned technique and the well-established null reactivity technique that substantiated the equivalence of the measurements by direct comparison. Records of all data from fuel fabrication, the reactor experiments, and the analytical results were compiled and maintained to meet applicable quality assurance standards in place at PNL. Sensitivity of comparisons between measured and calculated k{sub {infinity}}(T) data for various HTGR lattices to changes in neutron cross section data, graphite scattering kernel models, and fuel block loading variations, were analyzed by PNL for the Electric Power Research Institute. As a part of this effort, the fuel rod composition in the dilute {sup 233}UO{sub 2}-ThO{sub 2} HTGR central cell (HTLTR Lattice {number sign}3) was sampled and analyzed by mass spectrometry. Values of k{sub {infinity}} calculated for that lattice were about 5% higher than those measured. Trace quantities of sodium chloride were found in the fuel rod that were equivalent to 22 atom parts-per-million of natural boron.

  5. Mixed micellization of gemini and conventional surfactant in aqueous solution: a lattice Monte Carlo simulation.

    PubMed

    Gharibi, Hussein; Khodadadi, Zahra; Mousavi-Khoshdel, S Morteza; Hashemianzadeh, S Majid; Javadian, Soheila

    2014-09-01

    In the current study, we have investigated the micellization of pure gemini surfactants and a mixture of gemini and conventional surfactants using a 3D lattice Monte Carlo simulation method. For the pure gemini surfactant system, the effects of tail length on CMC and aggregation number were studied, and the simulation results were found to be in excellent agreement with the experimental results. For a mixture of gemini and conventional surfactants, variations in the mixed CMC, interaction parameter β, and excess Gibbs free energy G(E) with composition revealed synergism in micelle formation. Simulation results were compared to estimations made using regular solution theory to determine the applicability of this theory for non-ideal mixed surfactant systems. A large discrepancy was observed between the behavior of parameters such as the activity coefficients fi and the excess Gibbs free energy G(E) and the expected behavior of these parameters as predicted by regular solution theory. Therefore, we have used the modified version of regular solution theory. This three parameter model contains two parameters in addition to the interaction parameters: the size parameter, ρ, which reflects differences in the size of components, and the packing parameter, P*, which reflects nonrandom mixing in mixed micelles. The proposed model provides a good description of the behavior of gemini and conventional surfactant mixtures. The results indicated that as the chain length of gemini surfactants in mixture is increased, the size parameter remains constant while the interaction and packing parameters increase.

  6. Variance-reduced simulation of lattice discrete-time Markov chains with applications in reaction networks

    NASA Astrophysics Data System (ADS)

    Maginnis, P. A.; West, M.; Dullerud, G. E.

    2016-10-01

    We propose an algorithm to accelerate Monte Carlo simulation for a broad class of stochastic processes. Specifically, the class of countable-state, discrete-time Markov chains driven by additive Poisson noise, or lattice discrete-time Markov chains. In particular, this class includes simulation of reaction networks via the tau-leaping algorithm. To produce the speedup, we simulate pairs of fair-draw trajectories that are negatively correlated. Thus, when averaged, these paths produce an unbiased Monte Carlo estimator that has reduced variance and, therefore, reduced error. Numerical results for three example systems included in this work demonstrate two to four orders of magnitude reduction of mean-square error. The numerical examples were chosen to illustrate different application areas and levels of system complexity. The areas are: gene expression (affine state-dependent rates), aerosol particle coagulation with emission and human immunodeficiency virus infection (both with nonlinear state-dependent rates). Our algorithm views the system dynamics as a "black-box", i.e., we only require control of pseudorandom number generator inputs. As a result, typical codes can be retrofitted with our algorithm using only minor changes. We prove several analytical results. Among these, we characterize the relationship of covariances between paths in the general nonlinear state-dependent intensity rates case, and we prove variance reduction of mean estimators in the special case of affine intensity rates.

  7. A Unified Detail-Preserving Liquid Simulation by Two-Phase Lattice Boltzmann Modeling.

    PubMed

    Guo, Yulong; Liu, Xiaopei; Xu, Xuemiao

    2016-02-19

    Traditional methods in graphics to simulate liquid-air dynamics under different scenarios usually employ separate approaches with sophisticated interface tracking/reconstruction techniques. In this paper, we propose a novel unified approach which is easy and effective to produce a variety of liquid-air interface phenomena. These phenomena, such as complex surface splashes, bubble interactions, as well as surface tension effects, can co-exist in one single simulation, and are created within the same computational framework. Such a framework is unique in that it is free from any complicated interface tracking/reconstruction procedures. Our approach is developed from the two-phase lattice Boltzmann method with the mean field model, which provides a unified framework for interface dynamics but is numerically unstable under turbulent conditions. Considering the drawbacks of the existing approaches, we propose techniques to suppress oscillation for significant stability enhancement, as well as derive a new subgrid-scale model to further improve stability, faithfully preserving liquid-air interface details without excessive diffusion by taking into account the density variation. The whole framework is highly parallel, enabling very efficient implementation. Comparisons to the related approaches show superiority on stable simulation with detail preservation and multiphase phenomena simultaneously involved. A set of animation results demonstrate the effectiveness of our method.

  8. Numerical simulation of a lattice polymer model at its integrable point

    NASA Astrophysics Data System (ADS)

    Bedini, A.; Owczarek, A. L.; Prellberg, T.

    2013-07-01

    We revisit an integrable lattice model of polymer collapse using numerical simulations. This model was first studied by Blöte and Nienhuis (1989 J. Phys. A: Math. Gen. 22 1415) and it describes polymers with some attraction, providing thus a model for the polymer collapse transition. At a particular set of Boltzmann weights the model is integrable and the exponents ν = 12/23 ≈ 0.522 and γ = 53/46 ≈ 1.152 have been computed via identification of the scaling dimensions xt = 1/12 and xh = -5/48. We directly investigate the polymer scaling exponents via Monte Carlo simulations using the pruned-enriched Rosenbluth method algorithm. By simulating this polymer model for walks up to length 4096 we find ν = 0.576(6) and γ = 1.045(5), which are clearly different from the predicted values. Our estimate for the exponent ν is compatible with the known θ-point value of 4/7 and in agreement with very recent numerical evaluation by Foster and Pinettes (2012 J. Phys. A: Math. Theor. 45 505003).

  9. Simulation of flow in the microcirculation using a hybrid Lattice-Boltzman and Finite Element algorithm

    NASA Astrophysics Data System (ADS)

    Gonzalez-Mancera, Andres; Gonzalez Cardenas, Diego

    2014-11-01

    Flow in the microcirculation is highly dependent on the mechanical properties of the cells suspended in the plasma. Red blood cells have to deform in order to pass through the smaller sections in the microcirculation. Certain deceases change the mechanical properties of red blood cells affecting its ability to deform and the rheological behaviour of blood. We developed a hybrid algorithm based on the Lattice-Boltzmann and Finite Element methods to simulate blood flow in small capillaries. Plasma was modeled as a Newtonian fluid and the red blood cells' membrane as a hyperelastic solid. The fluid-structure interaction was handled using the immersed boundary method. We simulated the flow of plasma with suspended red blood cells through cylindrical capillaries and measured the pressure drop as a function of the membrane's rigidity. We also simulated the flow through capillaries with a restriction and identify critical properties for which the suspended particles are unable to flow. The algorithm output was verified by reproducing certain common features of flow int he microcirculation such as the Fahraeus-Lindqvist effect.

  10. A quantum gas of polar KRb molecules in an optical lattice

    NASA Astrophysics Data System (ADS)

    Covey, Jacob; Miecnikowski, Matthew; Moses, Steven; Fu, Zhengkun; Jin, Deborah; Ye, Jun

    2016-05-01

    Ultracold polar molecules provide new opportunities for investigation of strongly correlated many-body spin systems such as many-body localization and quantum magnetism. In an effort to access such phenomena, we load polar KRb molecules into a three-dimensional optical lattice. In this system, we observed many-body spin dynamics between molecules pinned in a deep lattice, even though the filling fraction of the molecules was only 5%. We have recently performed a thorough investigation of the molecule creation process in an optical lattice, and consequently improved our filling fraction to 30% by preparing and overlapping Mott and band insulators of the initial atomic gases. More recently, we switched to a second generation KRb apparatus that will allow application of large, stable electric fields as well as high-resolution addressing and detection of polar molecules in optical lattices. We plan to use these capabilities to study non-equilibrium spin dynamics in an optical lattice with nearly single site resolution. I will present the status and direction of the second generation apparatus.

  11. Phases of a two-dimensional bose gas in an optical lattice.

    PubMed

    Jiménez-García, K; Compton, R L; Lin, Y-J; Phillips, W D; Porto, J V; Spielman, I B

    2010-09-10

    Ultracold atoms in optical lattices realize simple condensed matter models. We create an ensemble of ≈60 harmonically trapped 2D Bose-Hubbard systems from a 87Rb Bose-Einstein condensate in an optical lattice and use a magnetic resonance imaging approach to select a few 2D systems for study, thereby eliminating ensemble averaging. Our identification of the transition from superfluid to Mott insulator, as a function of both atom density and lattice depth, is in excellent agreement with a universal state diagram [M. Rigol, Phys. Rev. A 79 053605 (2009)] suitable for our trapped system. In agreement with theory, our data suggest a failure of the local density approximation in the transition region.

  12. Lattice constants and expansivities of gas hydrates from 10 K up to the stability limit

    SciTech Connect

    Hansen, T. C.; Falenty, A.; Kuhs, W. F.

    2016-02-07

    The lattice constants of hydrogenated and deuterated CH{sub 4}-, CO{sub 2}-, Xe- (clathrate structure type I) and N{sub 2}-hydrates (clathrate structure type II) from 10 K up to the stability limit were established in neutron- and synchrotron diffraction experiments and were used to derive the related thermal expansivities. The following results emerge from this analysis: (1) The differences of expansivities of structure type I and II hydrates are fairly small. (2) Despite the larger guest-size of CO{sub 2} as compared to methane, CO{sub 2}-hydrate has the smaller lattice constants at low temperatures, which is ascribed to the larger attractive guest-host interaction of the CO{sub 2}-water system. (3) The expansivity of CO{sub 2}-hydrate is larger than for CH{sub 4}-hydrate which leads to larger lattice constants for the former at temperatures above ∼150 K; this is likely due to the higher motional degrees of freedom of the CO{sub 2} guest molecules. (4) The cage occupancies of Xe- and CO{sub 2}-hydrates affect significantly the lattice constants. (5) Similar to ice Ih, the deuterated compounds have generally slightly larger lattice constants which can be ascribed to the somewhat weaker H-bonding. (6) Compared to ice Ih, the high temperature expansivities are about 50% larger; in contrast to ice Ih and the empty hydrate, there is no negative thermal expansion at low temperature. (7) A comparison of the experimental results with lattice dynamical work, with models based on an Einstein oscillator model, and results from inelastic neutron scattering suggest that the contribution of the guest atoms’ vibrational energy to thermal expansion is important, most prominently for CO{sub 2}- and Xe-hydrates.

  13. Transport of a Bose gas in 1D disordered lattices at the fluid-insulator transition.

    PubMed

    Tanzi, Luca; Lucioni, Eleonora; Chaudhuri, Saptarishi; Gori, Lorenzo; Kumar, Avinash; D'Errico, Chiara; Inguscio, Massimo; Modugno, Giovanni

    2013-09-13

    We investigate the momentum-dependent transport of 1D quasicondensates in quasiperiodic optical lattices. We observe a sharp crossover from a weakly dissipative regime to a strongly unstable one at a disorder-dependent critical momentum. In the limit of nondisordered lattices the observations suggest a contribution of quantum phase slips to the dissipation. We identify a set of critical disorder and interaction strengths for which such critical momentum vanishes, separating a fluid regime from an insulating one. We relate our observation to the predicted zero-temperature superfluid-Bose glass transition.

  14. Thermodynamic properties of water in the lattice gas model with consideration of the vibrational motions of molecules

    NASA Astrophysics Data System (ADS)

    Titov, S. V.; Tovbin, Yu. K.

    2016-11-01

    A molecular model developed earlier for a polar fluid within the lattice gas model is supplemented by considering the vibrational motions of molecules using water as an example. A combination of point dipole and Lennard-Jones potentials from SPC parametrization is chosen as the force field model for the molecule. The main thermodynamic properties of liquid water (density, internal energy, and entropy) are studied as functions of temperature. There is qualitative agreement between the calculation results and the experimental data. Ways of refining the molecular theory are discussed.

  15. Parameter estimation with a novel gradient-based optimization method for biological lattice-gas cellular automaton models.

    PubMed

    Mente, Carsten; Prade, Ina; Brusch, Lutz; Breier, Georg; Deutsch, Andreas

    2011-07-01

    Lattice-gas cellular automata (LGCAs) can serve as stochastic mathematical models for collective behavior (e.g. pattern formation) emerging in populations of interacting cells. In this paper, a two-phase optimization algorithm for global parameter estimation in LGCA models is presented. In the first phase, local minima are identified through gradient-based optimization. Algorithmic differentiation is adopted to calculate the necessary gradient information. In the second phase, for global optimization of the parameter set, a multi-level single-linkage method is used. As an example, the parameter estimation algorithm is applied to a LGCA model for early in vitro angiogenic pattern formation.

  16. An improved gray lattice Boltzmann model for simulating fluid flow in multi-scale porous media

    NASA Astrophysics Data System (ADS)

    Zhu, Jiujiang; Ma, Jingsheng

    2013-06-01

    A lattice Boltzmann (LB) model is proposed for simulating fluid flow in porous media by allowing the aggregates of finer-scale pores and solids to be treated as 'equivalent media'. This model employs a partially bouncing-back scheme to mimic the resistance of each aggregate, represented as a gray node in the model, to the fluid flow. Like several other lattice Boltzmann models that take the same approach, which are collectively referred to as gray lattice Boltzmann (GLB) models in this paper, it introduces an extra model parameter, ns, which represents a volume fraction of fluid particles to be bounced back by the solid phase rather than the volume fraction of the solid phase at each gray node. The proposed model is shown to conserve the mass even for heterogeneous media, while this model and that model of Walsh et al. (2009) [1], referred to the WBS model thereafter, are shown analytically to recover Darcy-Brinkman's equations for homogenous and isotropic porous media where the effective viscosity and the permeability are related to ns and the relaxation parameter of LB model. The key differences between these two models along with others are analyzed while their implications are highlighted. An attempt is made to rectify the misconception about the model parameter ns being the volume fraction of the solid phase. Both models are then numerically verified against the analytical solutions for a set of homogenous porous models and compared each other for another two sets of heterogeneous porous models of practical importance. It is shown that the proposed model allows true no-slip boundary conditions to be incorporated with a significant effect on reducing errors that would otherwise heavily skew flow fields near solid walls. The proposed model is shown to be numerically more stable than the WBS model at solid walls and interfaces between two porous media. The causes to the instability in the latter case are examined. The link between these two GLB models and a

  17. Lattice-Boltzmann simulations of the dynamics of polymer solutions in periodic and confined geometries

    NASA Astrophysics Data System (ADS)

    Berk Usta, O.; Ladd, Anthony J. C.; Butler, Jason E.

    2005-03-01

    A numerical method to simulate the dynamics of polymer solutions in confined geometries has been implemented and tested. The method combines a fluctuating lattice-Boltzmann model of the solvent [Ladd, Phys. Rev. Lett. 70, 1339 (1993)] with a point-particle model of the polymer chains. A friction term couples the monomers to the fluid [Ahlrichs and Dünweg, J. Chem. Phys. 111, 8225 (1999)], providing both the hydrodynamic interactions between the monomers and the correlated random forces. The coupled equations for particles and fluid are solved on an inertial time scale, which proves to be surprisingly simple and efficient, avoiding the costly linear algebra associated with Brownian dynamics. Complex confined geometries can be represented by a straightforward mapping of the boundary surfaces onto a regular three-dimensional grid. The hydrodynamic interactions between monomers are shown to compare well with solutions of the Stokes equations down to distances of the order of the grid spacing. Numerical results are presented for the radius of gyration, end-to-end distance, and diffusion coefficient of an isolated polymer chain, ranging from 16 to 1024 monomers in length. The simulations are in excellent agreement with renormalization group calculations for an excluded volume chain. We show that hydrodynamic interactions in large polymers can be systematically coarse-grained to substantially reduce the computational cost of the simulation. Finally, we examine the effects of confinement and flow on the polymer distribution and diffusion constant in a narrow channel. Our results support the qualitative conclusions of recent Brownian dynamics simulations of confined polymers [Jendrejack et al., J. Chem. Phys. 119, 1165 (2003) and Jendrejack et al., J. Chem. Phys. 120, 2513 (2004)].

  18. Dynamic mean field theory for lattice gas models of fluids confined in porous materials: higher order theory based on the Bethe-Peierls and path probability method approximations.

    PubMed

    Edison, John R; Monson, Peter A

    2014-07-14

    Recently we have developed a dynamic mean field theory (DMFT) for lattice gas models of fluids in porous materials [P. A. Monson, J. Chem. Phys. 128(8), 084701 (2008)]. The theory can be used to describe the relaxation processes in the approach to equilibrium or metastable states for fluids in pores and is especially useful for studying system exhibiting adsorption/desorption hysteresis. In this paper we discuss the extension of the theory to higher order by means of the path probability method (PPM) of Kikuchi and co-workers. We show that this leads to a treatment of the dynamics that is consistent with thermodynamics coming from the Bethe-Peierls or Quasi-Chemical approximation for the equilibrium or metastable equilibrium states of the lattice model. We compare the results from the PPM with those from DMFT and from dynamic Monte Carlo simulations. We find that the predictions from PPM are qualitatively similar to those from DMFT but give somewhat improved quantitative accuracy, in part due to the superior treatment of the underlying thermodynamics. This comes at the cost of greater computational expense associated with the larger number of equations that must be solved.

  19. Dynamic mean field theory for lattice gas models of fluids confined in porous materials: Higher order theory based on the Bethe-Peierls and path probability method approximations

    SciTech Connect

    Edison, John R.; Monson, Peter A.

    2014-07-14

    Recently we have developed a dynamic mean field theory (DMFT) for lattice gas models of fluids in porous materials [P. A. Monson, J. Chem. Phys. 128(8), 084701 (2008)]. The theory can be used to describe the relaxation processes in the approach to equilibrium or metastable states for fluids in pores and is especially useful for studying system exhibiting adsorption/desorption hysteresis. In this paper we discuss the extension of the theory to higher order by means of the path probability method (PPM) of Kikuchi and co-workers. We show that this leads to a treatment of the dynamics that is consistent with thermodynamics coming from the Bethe-Peierls or Quasi-Chemical approximation for the equilibrium or metastable equilibrium states of the lattice model. We compare the results from the PPM with those from DMFT and from dynamic Monte Carlo simulations. We find that the predictions from PPM are qualitatively similar to those from DMFT but give somewhat improved quantitative accuracy, in part due to the superior treatment of the underlying thermodynamics. This comes at the cost of greater computational expense associated with the larger number of equations that must be solved.

  20. Lattice Thermal Conductivity from Atomistic Simulations: ZrB2 and HfB2

    NASA Technical Reports Server (NTRS)

    Lawson, John W.; Daw, Murray S.; Bauschlicher, Charles W.

    2012-01-01

    Ultra high temperature ceramics (UHTC) including ZrB2 and HfB2 have a number of properties that make them attractive for applications in extreme environments. One such property is their high thermal conductivity. Computational modeling of these materials will facilitate understanding of fundamental mechanisms, elucidate structure-property relationships, and ultimately accelerate the materials design cycle. Progress in computational modeling of UHTCs however has been limited in part due to the absence of suitable interatomic potentials. Recently, we developed Tersoff style parameterizations of such potentials for both ZrB2 and HfB2 appropriate for atomistic simulations. As an application, Green-Kubo molecular dynamics simulations were performed to evaluate the lattice thermal conductivity for single crystals of ZrB2 and HfB2. The atomic mass difference in these binary compounds leads to oscillations in the time correlation function of the heat current, in contrast to the more typical monotonic decay seen in monoatomic materials such as Silicon, for example. Results at room temperature and at elevated temperatures will be reported.

  1. Lattice Boltzmann simulation of thermofluidic transport phenomena in a DC magnetohydrodynamic (MHD) micropump.

    PubMed

    Chatterjee, Dipankar; Amiroudine, Sakir

    2011-02-01

    A comprehensive non-isothermal Lattice Boltzmann (LB) algorithm is proposed in this article to simulate the thermofluidic transport phenomena encountered in a direct-current (DC) magnetohydrodynamic (MHD) micropump. Inside the pump, an electrically conducting fluid is transported through the microchannel by the action of an electromagnetic Lorentz force evolved out as a consequence of the interaction between applied electric and magnetic fields. The fluid flow and thermal characteristics of the MHD micropump depend on several factors such as the channel geometry, electromagnetic field strength and electrical property of the conducting fluid. An involved analysis is carried out following the LB technique to understand the significant influences of the aforementioned controlling parameters on the overall transport phenomena. In the LB framework, the hydrodynamics is simulated by a distribution function, which obeys a single scalar kinetic equation associated with an externally imposed electromagnetic force field. The thermal history is monitored by a separate temperature distribution function through another scalar kinetic equation incorporating the Joule heating effect. Agreement with analytical, experimental and other available numerical results is found to be quantitative.

  2. Continuous surface force based lattice Boltzmann equation method for simulating thermocapillary flow

    NASA Astrophysics Data System (ADS)

    Zheng, Lin; Zheng, Song; Zhai, Qinglan

    2016-02-01

    In this paper, we extend a lattice Boltzmann equation (LBE) with continuous surface force (CSF) to simulate thermocapillary flows. The model is designed on our previous CSF LBE for athermal two phase flow, in which the interfacial tension forces and the Marangoni stresses as the results of the interface interactions between different phases are described by a conception of CSF. In this model, the sharp interfaces between different phases are separated by a narrow transition layers, and the kinetics and morphology evolution of phase separation would be characterized by an order parameter via Cahn-Hilliard equation which is solved in the frame work of LBE. The scalar convection-diffusion equation for temperature field is resolved by thermal LBE. The models are validated by thermal two layered Poiseuille flow, and two superimposed planar fluids at negligibly small Reynolds and Marangoni numbers for the thermocapillary driven convection, which have analytical solutions for the velocity and temperature. Then thermocapillary migration of two/three dimensional deformable droplet are simulated. Numerical results show that the predictions of present LBE agreed with the analytical solution/other numerical results.

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

    NASA Astrophysics Data System (ADS)

    Leetmaa, Mikael; Skorodumova, Natalia V.

    2014-09-01

    KMCLib is a general framework for lattice kinetic Monte Carlo (KMC) simulations. The program can handle simulations of the diffusion and reaction of millions of particles in one, two, or three dimensions, and is designed to be easily extended and customized by the user to allow for the development of complex custom KMC models for specific systems without having to modify the core functionality of the program. Analysis modules and on-the-fly elementary step diffusion rate calculations can be implemented as plugins following a well-defined API. The plugin modules are loosely coupled to the core KMCLib program via the Python scripting language. KMCLib is written as a Python module with a backend C++ library. After initial compilation of the backend library KMCLib is used as a Python module; input to the program is given as a Python script executed using a standard Python interpreter. We give a detailed description of the features and implementation of the code and demonstrate its scaling behavior and parallel performance with a simple one-dimensional A-B-C lattice KMC model and a more complex three-dimensional lattice KMC model of oxygen-vacancy diffusion in a fluorite structured metal oxide. KMCLib can keep track of individual particle movements and includes tools for mean square displacement analysis, and is therefore particularly well suited for studying diffusion processes at surfaces and in solids. Catalogue identifier: AESZ_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AESZ_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License, version 3 No. of lines in distributed program, including test data, etc.: 49 064 No. of bytes in distributed program, including test data, etc.: 1 575 172 Distribution format: tar.gz Programming language: Python and C++. Computer: Any computer that can run a C++ compiler and a Python interpreter. Operating system: Tested on Ubuntu 12

  4. Simulation of binary droplet collisions with the entropic lattice Boltzmann method

    NASA Astrophysics Data System (ADS)

    Mazloomi Moqaddam, Ali; Chikatamarla, Shyam S.; Karlin, Ilya V.

    2016-02-01

    The recently introduced entropic lattice Boltzmann method (ELBM) for multiphase flows is extended here to simulation of droplet collisions. Thermodynamically consistent, non-linearly stable ELBM together with a novel polynomial equation of state is proposed for simulation large Weber and Reynolds number collisions of two droplets. Extensive numerical investigations show that ELBM is capable of accurately capturing the dynamics and complexity of droplet collision. Different types of the collision outcomes such as coalescence, reflexive separation, and stretching separation are identified. Partition of the parameter plane is compared to the experiments and excellent agreement is observed. Moreover, the evolution of the shape of a stable lamella film is quantitatively compared with experimental results. The end pinching and the capillary-wave instability are shown to be the main mechanisms behind formation of satellite droplets for near head-on and off-center collisions with high impact parameter, respectively. It is shown that the number of satellite drops increases with increasing Weber number, as predicted by experiments. Also, it is demonstrated that the rotational motion due to angular momentum and elongation of the merged droplet play essential roles in formation of satellite droplets in off-center collisions with an intermediate impact parameter.

  5. Lattice Boltzmann simulations of droplet formation in confined channels with thermocapillary flows

    NASA Astrophysics Data System (ADS)

    Gupta, A.; Sbragaglia, M.; Belardinelli, D.; Sugiyama, K.

    2016-12-01

    Based on mesoscale lattice Boltzmann simulations with the "Shan-Chen" model, we explore the influence of thermocapillarity on the breakup properties of fluid threads in a microfluidic T-junction, where a dispersed phase is injected perpendicularly into a main channel containing a continuous phase, and the latter induces periodic breakup of droplets due to the cross-flowing. Temperature effects are investigated by switching on-off both positive-negative temperature gradients along the main channel direction, thus promoting a different thread dynamics with anticipated-delayed breakup. Numerical simulations are performed at changing the flow rates of both the continuous and dispersed phases, as well as the relative importance of viscous forces, surface tension forces, and thermocapillary stresses. The range of parameters is broad enough to characterize the effects of thermocapillarity on different mechanisms of breakup in the confined T-junction, including the so-called "squeezing" and "dripping" regimes, previously identified in the literature. Some simple scaling arguments are proposed to rationalize the observed behavior, and to provide quantitative guidelines on how to predict the droplet size after breakup.

  6. Lattice Thermal Conductivity of Ultra High Temperature Ceramics ZrB2 and HfB2 from Atomistic Simulations

    NASA Technical Reports Server (NTRS)

    Lawson, John W.; Murray, Daw S.; Bauschlicher, Charles W., Jr.

    2011-01-01

    Atomistic Green-Kubo simulations are performed to evaluate the lattice thermal conductivity for single crystals of the ultra high temperature ceramics ZrB2 and HfB2 for a range of temperatures. Recently developed interatomic potentials are used for these simulations. Heat current correlation functions show rapid oscillations which can be identified with mixed metal-Boron optical phonon modes. Agreement with available experimental data is good.

  7. Simulation of diatomic gas-wall interaction and accommodation coefficients for negative ion sources and accelerators.

    PubMed

    Sartori, E; Brescaccin, L; Serianni, G

    2016-02-01

    Particle-wall interactions determine in different ways the operating conditions of plasma sources, ion accelerators, and beams operating in vacuum. For instance, a contribution to gas heating is given by ion neutralization at walls; beam losses and stray particle production-detrimental for high current negative ion systems such as beam sources for fusion-are caused by collisional processes with residual gas, with the gas density profile that is determined by the scattering of neutral particles at the walls. This paper shows that Molecular Dynamics (MD) studies at the nano-scale can provide accommodation parameters for gas-wall interactions, such as the momentum accommodation coefficient and energy accommodation coefficient: in non-isothermal flows (such as the neutral gas in the accelerator, coming from the plasma source), these affect the gas density gradients and influence efficiency and losses in particular of negative ion accelerators. For ideal surfaces, the computation also provides the angular distribution of scattered particles. Classical MD method has been applied to the case of diatomic hydrogen molecules. Single collision events, against a frozen wall or a fully thermal lattice, have been simulated by using probe molecules. Different modelling approximations are compared.

  8. Simulation of diatomic gas-wall interaction and accommodation coefficients for negative ion sources and accelerators

    NASA Astrophysics Data System (ADS)

    Sartori, E.; Brescaccin, L.; Serianni, G.

    2016-02-01

    Particle-wall interactions determine in different ways the operating conditions of plasma sources, ion accelerators, and beams operating in vacuum. For instance, a contribution to gas heating is given by ion neutralization at walls; beam losses and stray particle production—detrimental for high current negative ion systems such as beam sources for fusion—are caused by collisional processes with residual gas, with the gas density profile that is determined by the scattering of neutral particles at the walls. This paper shows that Molecular Dynamics (MD) studies at the nano-scale can provide accommodation parameters for gas-wall interactions, such as the momentum accommodation coefficient and energy accommodation coefficient: in non-isothermal flows (such as the neutral gas in the accelerator, coming from the plasma source), these affect the gas density gradients and influence efficiency and losses in particular of negative ion accelerators. For ideal surfaces, the computation also provides the angular distribution of scattered particles. Classical MD method has been applied to the case of diatomic hydrogen molecules. Single collision events, against a frozen wall or a fully thermal lattice, have been simulated by using probe molecules. Different modelling approximations are compared.

  9. Simulation of diatomic gas-wall interaction and accommodation coefficients for negative ion sources and accelerators

    SciTech Connect

    Sartori, E. Serianni, G.; Brescaccin, L.

    2016-02-15

    Particle-wall interactions determine in different ways the operating conditions of plasma sources, ion accelerators, and beams operating in vacuum. For instance, a contribution to gas heating is given by ion neutralization at walls; beam losses and stray particle production—detrimental for high current negative ion systems such as beam sources for fusion—are caused by collisional processes with residual gas, with the gas density profile that is determined by the scattering of neutral particles at the walls. This paper shows that Molecular Dynamics (MD) studies at the nano-scale can provide accommodation parameters for gas-wall interactions, such as the momentum accommodation coefficient and energy accommodation coefficient: in non-isothermal flows (such as the neutral gas in the accelerator, coming from the plasma source), these affect the gas density gradients and influence efficiency and losses in particular of negative ion accelerators. For ideal surfaces, the computation also provides the angular distribution of scattered particles. Classical MD method has been applied to the case of diatomic hydrogen molecules. Single collision events, against a frozen wall or a fully thermal lattice, have been simulated by using probe molecules. Different modelling approximations are compared.

  10. Creating, moving and merging Dirac points with a Fermi gas in a tunable honeycomb lattice.

    PubMed

    Tarruell, Leticia; Greif, Daniel; Uehlinger, Thomas; Jotzu, Gregor; Esslinger, Tilman

    2012-03-14

    Dirac points are central to many phenomena in condensed-matter physics, from massless electrons in graphene to the emergence of conducting edge states in topological insulators. At a Dirac point, two energy bands intersect linearly and the electrons behave as relativistic Dirac fermions. In solids, the rigid structure of the material determines the mass and velocity of the electrons, as well as their interactions. A different, highly flexible means of studying condensed-matter phenomena is to create model systems using ultracold atoms trapped in the periodic potential of interfering laser beams. Here we report the creation of Dirac points with adjustable properties in a tunable honeycomb optical lattice. Using momentum-resolved interband transitions, we observe a minimum bandgap inside the Brillouin zone at the positions of the two Dirac points. We exploit the unique tunability of our lattice potential to adjust the effective mass of the Dirac fermions by breaking inversion symmetry. Moreover, changing the lattice anisotropy allows us to change the positions of the Dirac points inside the Brillouin zone. When the anisotropy exceeds a critical limit, the two Dirac points merge and annihilate each other-a situation that has recently attracted considerable theoretical interest but that is extremely challenging to observe in solids. We map out this topological transition in lattice parameter space and find excellent agreement with ab initio calculations. Our results not only pave the way to model materials in which the topology of the band structure is crucial, but also provide an avenue to exploring many-body phases resulting from the interplay of complex lattice geometries with interactions.

  11. Finite-size effects of hadron masses in lattice QCD: A comparative study for quenched and full QCD simulations

    SciTech Connect

    Aoki, S.; Umemura, T.; Fukugita, M.; Ishizuka, N.; Mino, H.; Okawa, M.; Ukawa, A. Yukawa Institute, Kyoto University, Kyoto 606 Faculty of Engineering, Yamanashi University, Kofu 404 National Laboratory for High Energy Physics , Tsukuba, Ibaraki 305 )

    1994-07-01

    A study of finite-size effects is carried out for hadron masses in the quenched simulation of lattice QCD using the Kogut-Susskind quark action. It is found that finite-size effects for quenched QCD are much smaller than those for full QCD, when hadron masses for the two cases are compared at the same physical lattice size and lattice spacing. Based on an extensive study of the boundary condition dependence of hadron masses we ascribe the origin of the difference to a partial cancellation of the finite-size effects among the [ital Z](3)-related gauge configurations in quenched QCD; such a cancellation does not take place in full QCD due to [ital Z](3) breaking effects of dynamical quarks. However, this does not mean finite-size errors are negligible in quenched QCD for lattice sizes of 2 to 3 fm used in current simulations; a still significant finite-size shift of hadron masses, especially of the nucleon mass, would pose a serious hindrance to obtaining the hadron mass spectrum at the few percent level aimed at in current quenched QCD simulations.

  12. Molecular Dynamics Simulations of Gas Transport in Polymer Films

    NASA Astrophysics Data System (ADS)

    Whitley, David; Butler, Simon; Adolf, David

    2010-03-01

    Parallel molecular dynamics simulations have been carried out to determine the permeability of O2 and N2 through polyethylene terephthalate, polypropylene and cis(1-4) polybutadiene. The permeability of both mixed and unmixed gas penetrants is studied within films of these well known gas barrier polymers. Results are obtained either through the solubility and diffusion (i.e. P=D*S) or via the permeability directly. Encouraging results are obtained. Additional analysis focuses on ``unmixed/mixed gas'' intracomparisons of the simulated permeability data in addition to corresponding penetrant and host polymer local dynamics.

  13. Three-dimensional simulations of pressure-driven displacement flow of two immiscible liquids using a multiphase Lattice Boltzmann approach

    NASA Astrophysics Data System (ADS)

    Redapangu, Prasanna R.; Sahu, Kirti Chandra; Vanka, S. P.

    2013-11-01

    A three-dimensional multiphase lattice Boltzmann approach is used to study the pressure-driven displacement flow of two immiscible liquids of different densities and viscosities in an inclined square duct. A three-dimensional-fifteen-velocity (D3Q15) lattice model is used. The simulations are performed on a graphics processing unit (GPU) based machine. The effects of channel inclination, viscosity and density contrasts are investigated. The contours of the density and the average viscosity profiles in different planes are plotted and compared with two dimensional simulations. We demonstrate that the flow dynamics in three-dimensional channel is quite different as compared to that of two-dimensional channel. In particular, we found that the flow is relatively more coherent in three-dimensional channel than that in two-dimensional channel. A new screw-type instability is seen in the three-dimensional channel which cannot be observed in two-dimensional simulations.

  14. Program package for multicanonical simulations of U(1) lattice gauge theory-Second version

    NASA Astrophysics Data System (ADS)

    Bazavov, Alexei; Berg, Bernd A.

    2013-03-01

    A new version STMCMUCA_V1_1 of our program package is available. It eliminates compatibility problems of our Fortran 77 code, originally developed for the g77 compiler, with Fortran 90 and 95 compilers. New version program summaryProgram title: STMC_U1MUCA_v1_1 Catalogue identifier: AEET_v1_1 Licensing provisions: Standard CPC license, http://cpc.cs.qub.ac.uk/licence/licence.html Programming language: Fortran 77 compatible with Fortran 90 and 95 Computers: Any capable of compiling and executing Fortran code Operating systems: Any capable of compiling and executing Fortran code RAM: 10 MB and up depending on lattice size used No. of lines in distributed program, including test data, etc.: 15059 No. of bytes in distributed program, including test data, etc.: 215733 Keywords: Markov chain Monte Carlo, multicanonical, Wang-Landau recursion, Fortran, lattice gauge theory, U(1) gauge group, phase transitions of continuous systems Classification: 11.5 Catalogue identifier of previous version: AEET_v1_0 Journal Reference of previous version: Computer Physics Communications 180 (2009) 2339-2347 Does the new version supersede the previous version?: Yes Nature of problem: Efficient Markov chain Monte Carlo simulation of U(1) lattice gauge theory (or other continuous systems) close to its phase transition. Measurements and analysis of the action per plaquette, the specific heat, Polyakov loops and their structure factors. Solution method: Multicanonical simulations with an initial Wang-Landau recursion to determine suitable weight factors. Reweighting to physical values using logarithmic coding and calculating jackknife error bars. Reasons for the new version: The previous version was developed for the g77 compiler Fortran 77 version. Compiler errors were encountered with Fortran 90 and Fortran 95 compilers (specified below). Summary of revisions: epsilon=one/10**10 is replaced by epsilon/10.0D10 in the parameter statements of the subroutines u1_bmha.f, u1_mucabmha.f, u1wl

  15. Recovery of the Navier-Stokes equations using a lattice-gas Boltzmann method

    NASA Technical Reports Server (NTRS)

    Chen, Hudong; Chen, Shiyi; Matthaeus, William H.

    1992-01-01

    A lattice Boltzmann model is presented which gives the complete Navier-Stokes equation and may provide an efficient parallel numerical method for solving various fluid problems. The model uses the single-time relaxation approximation and a particular Maxwell-type distribution. The model eliminates exactly (1) the non-Galilean invariance caused by a density-dependent coefficient in the convection term and (2) a velocity-dependent equation of state.

  16. Topology Dependence in Lattice Simulations of Non-Linear Pdes on a Mimd Computer

    NASA Astrophysics Data System (ADS)

    Valin, P.; Goulard, B.; Sanielevici, M.

    We tested the parallelization of explicit schemes for the solution of non-linear classical field theories of complex scalar fields which are capable of simulating hadronic collisions. Our attention focused on collisions in a fractional model with a particularly rich inelastic spectrum of final states. Relativistic collisions of all types were performed by computer on large lattices (64 to 256 sites per dimension). The stability and accuracy of the objects were tested by the use of two other methods of solutions: Pseudo-spectral and semi-implicit. Parallelization of the Fortran code on a 64-transputer MIMD Volvox machine revealed, for certain topologies, communication deadlock and less-than-optimum routing strategies when the number of transputers used was less than the maximum. The observed speedup, for N transputers in an appropriate topology, is shown to scale approximately as N, but the overall gain in execution speed, for physically interesting problems, is a modest 2-3 when compared to state-of-the-art workstations.

  17. Red Blood Cell Aggregation and Dissociation in Shear Flows Simulated by Lattice Boltzmann Method

    PubMed Central

    Zhang, Junfeng; Johnson, Paul C.; Popel, Aleksander S.

    2008-01-01

    In this paper we develop a lattice Boltzmann algorithm to simulate red blood cell (RBC) behavior in shear flows. The immersed boundary method is employed to incorporate the fluid-membrane interaction between the flow field and deformable cells. The cell membrane is treated as a neo-Hookean viscoelastic material and a Morse potential is adopted to model the intercellular interaction. Utilizing the available mechanical properties of RBCs, multiple cells have been studied in shear flows using a two-dimensional approximation. These cells aggregate and form a rouleau under the action of intercellular interaction. The equilibrium configuration is related to the interaction strength. The end cells exhibit concave shapes under weak interaction and convex shapes under strong interaction. In shear flows, such a rouleau-like aggregate will rotate or be separated, depending on the relative strengths of the intercellular interaction and hydrodynamic viscous forces. These behaviors are qualitatively similar to experimental observations and show the potential of this numerical scheme for future studies of blood flow in microvessels. PMID:17888442

  18. Development of a Lattice Boltzmann Framework for Numerical Simulation of Thrombosis

    NASA Astrophysics Data System (ADS)

    Harrison, S. E.; Bernsdorf, J.; Hose, D. R.; Lawford, P. V.

    The interacting factors relating to thrombogenesis were defined by Virchow in 1856 to be abnormalities of blood chemistry, the vessel wall and haemodynamics. Together, these factors are known as Virchow's triad. Many attempts have been made to simulate numerically certain aspects of the complex phenomena of thrombosis, but a comprehensive model, which includes the biochemical and physical aspects of Virchow's triad, and is capable of predicting thrombus development within physiological geometries has not yet been developed. Such a model would consider the role of platelets and the coagulation cascade along with the properties of the flow in the chosen vessel. A lattice Boltzmann thrombosis framework has been developed, on top of an existing flow solver, to model the formation of thrombi resulting from platelet activation and initiation of the coagulation cascade by one or more of the strands of Virchow's triad. Both processes then act in parallel, to restore homeostasis as the deposited thrombus disturbs the flow. Results are presented in a model of deep vein thrombosis (DVT), resulting from hypoxia and associated endothelial damage.

  19. Numerical simulation of the fatigue behavior of additive manufactured titanium porous lattice structures.

    PubMed

    Zargarian, A; Esfahanian, M; Kadkhodapour, J; Ziaei-Rad, S

    2016-03-01

    In this paper, the effects of cell geometry and relative density on the high-cycle fatigue behavior of Titanium scaffolds produced by selective laser melting and electron beam melting techniques were numerically investigated by finite element analysis. The regular titanium lattice samples with three different unit cell geometries, namely, diamond, rhombic dodecahedron and truncated cuboctahedron, and the relative density range of 0.1-0.3 were analyzed under uniaxial cyclic compressive loading. A failure event based algorithm was employed to simulate fatigue failure in the cellular material. Stress-life approach was used to model fatigue failure of both bulk (struts) and cellular material. The predicted fatigue life and the damage pattern of all three structures were found to be in good agreement with the experimental fatigue investigations published in the literature. The results also showed that the relationship between fatigue strength and cycles to failure obeyed the power law. The coefficient of power function was shown to depend on relative density, geometry and fatigue properties of the bulk material while the exponent was only dependent on the fatigue behavior of the bulk material. The results also indicated the failure surface at an angle of 45° to the loading direction.

  20. Lift generation by a two-dimensional symmetric flapping wing: immersed boundary-lattice Boltzmann simulations

    NASA Astrophysics Data System (ADS)

    Ota, Keigo; Suzuki, Kosuke; Inamuro, Takaji

    2012-08-01

    Two-dimensional (2D) symmetric flapping flight is investigated by an immersed boundary-lattice Boltzmann method (IB-LBM). In this method, we can treat the moving boundary problem efficiently on the Cartesian grid. We consider a model consisting of 2D symmetric flapping wings without mass connected by a hinge with mass. Firstly, we investigate the effect of the Reynolds number in the range of 40-200 on flows around symmetric flapping wings under no gravity field and find that for high Reynolds numbers (Re ⩾ 55), asymmetric vortices with respect to the horizontal line appear and the time-averaged lift force is induced on the wings, whereas for low Reynolds numbers (Re ⩽ 50), only symmetric vortices appear around the wings and no lift force is induced. Secondly, the effect of the initial position of the wings is investigated, and the range of the initial phases where the upward flight is possible is found. The effects of the mass and flapping amplitude are also studied. Finally, we carry out free flight simulations under gravity field for various Reynolds numbers in the range 60 ⩽ Re ⩽ 300 and Froude numbers in the range 3 ⩽ Fr ⩽ 60 and identify the region where upward flight is possible.

  1. Phase diagram of dense two-color QCD within lattice simulations

    NASA Astrophysics Data System (ADS)

    Braguta, V. V.; Ilgenfritz, E.-M.; Kotov, A. Yu.; Molochkov, A. V.; Nikolaev, A. A.

    2017-03-01

    We present the results of a low-temperature scan of the phase diagram of dense two-color QCD with Nf = 2 quarks. The study is conducted using lattice simulation with rooted staggered quarks. At small chemical potential we observe the hadronic phase, where the theory is in a confining state, chiral symmetry is broken, the baryon density is zero and there is no diquark condensate. At the critical point μ = mπ/2 we observe the expected second order transition to Bose-Einstein condensation of scalar diquarks. In this phase the system is still in confinement in conjunction with nonzero baryon density, but the chiral symmetry is restored in the chiral limit. We have also found that in the first two phases the system is well described by chiral perturbation theory. For larger values of the chemical potential the system turns into another phase, where the relevant degrees of freedom are fermions residing inside the Fermi sphere, and the diquark condensation takes place on the Fermi surface. In this phase the system is still in confinement, chiral symmetry is restored and the system is very similar to the quarkyonic state predicted by SU(Nc) theory at large Nc.

  2. Lattice-based Monte Carlo simulations of the electrocaloric effect in ferroelectrics and relaxor ferroelectrics

    NASA Astrophysics Data System (ADS)

    Ma, Yang-Bin; Albe, Karsten; Xu, Bai-Xiang

    2015-05-01

    Canonical and microcanonical Monte Carlo simulations are carried out to study the electrocaloric effect (ECE) in ferroelectrics and relaxor ferroelectrics (RFEs) by direct computation of field-induced temperature variations at the ferroelectric-to-paraelectric phase transition and the nonergodic-to-ergodic state transformation. A lattice-based Hamiltonian is introduced, which includes a thermal energy, a Landau-type term, a dipole-dipole interaction energy, a gradient term representing the domain-wall energy, and an electrostatic energy contribution describing the coupling to external and random fields. The model is first parametrized and studied for the case of BaTiO3. Then, the ECE in RFEs is investigated, with particular focus on the influence of random fields and domain-wall energies. If the strength or the density of the random fields increases, the ECE peak shifts to a lower temperature but the temperature variation is reduced. On the contrary, if the domain-wall energy increases, the peak shifts to a higher temperature and the ECE becomes stronger. In RFEs, the ECE is maximum at the freezing temperature where the nonergodic-to-ergodic transition takes place. Our results imply that the presence of random fields reduces the entropy variation in an ECE cycle by pinning local polarization.

  3. Lattice Boltzmann simulation of asymmetric flow in nematic liquid crystals with finite anchoring

    NASA Astrophysics Data System (ADS)

    Zhang, Rui; Roberts, Tyler; Aranson, Igor S.; de Pablo, Juan J.

    2016-02-01

    Liquid crystals (LCs) display many of the flow characteristics of liquids but exhibit long range orientational order. In the nematic phase, the coupling of structure and flow leads to complex hydrodynamic effects that remain to be fully elucidated. Here, we consider the hydrodynamics of a nematic LC in a hybrid cell, where opposite walls have conflicting anchoring boundary conditions, and we employ a 3D lattice Boltzmann method to simulate the time-dependent flow patterns that can arise. Due to the symmetry breaking of the director field within the hybrid cell, we observe that at low to moderate shear rates, the volumetric flow rate under Couette and Poiseuille flows is different for opposite flow directions. At high shear rates, the director field may undergo a topological transition which leads to symmetric flows. By applying an oscillatory pressure gradient to the channel, a net volumetric flow rate is found to depend on the magnitude and frequency of the oscillation, as well as the anchoring strength. Taken together, our findings suggest several intriguing new applications for LCs in microfluidic devices.

  4. Lattice Boltzmann simulation of asymmetric flow in nematic liquid crystals with finite anchoring.

    PubMed

    Zhang, Rui; Roberts, Tyler; Aranson, Igor S; de Pablo, Juan J

    2016-02-28

    Liquid crystals (LCs) display many of the flow characteristics of liquids but exhibit long range orientational order. In the nematic phase, the coupling of structure and flow leads to complex hydrodynamic effects that remain to be fully elucidated. Here, we consider the hydrodynamics of a nematic LC in a hybrid cell, where opposite walls have conflicting anchoring boundary conditions, and we employ a 3D lattice Boltzmann method to simulate the time-dependent flow patterns that can arise. Due to the symmetry breaking of the director field within the hybrid cell, we observe that at low to moderate shear rates, the volumetric flow rate under Couette and Poiseuille flows is different for opposite flow directions. At high shear rates, the director field may undergo a topological transition which leads to symmetric flows. By applying an oscillatory pressure gradient to the channel, a net volumetric flow rate is found to depend on the magnitude and frequency of the oscillation, as well as the anchoring strength. Taken together, our findings suggest several intriguing new applications for LCs in microfluidic devices.

  5. Lattice Simulations in MOM v.s. Schroedinger Functional Scheme and Triality

    SciTech Connect

    Furui, Sadataka

    2011-10-21

    The QCD beta function extracted from polarized electron proton scattering data obtained at JLab and the lattice simulation in the MOM scheme suggest that the critical flavor number for the presence of IR fixed point is about three. In analyses of Schroedinger functional scheme, however, critical flavor number for the presence of IR fixed point and the conformality is larger than nine.In the QCD analysis, when quarks are expressed in quaternion basis, the product of quaternions are expressed by octonions and the octonion posesses the triality symmetry. Since the triality has the effect of multiplying the falvor number, it could explain the apparent large critical flavor number in the Schroedinger functinal scheme. In this scheme, larger degrees of freedom in adjusting data of different scales on the boundary are necessary than in the MOM scheme.In weak interaction, there is no clear lepton-flavor violation except in the neutrino oscillation. If the triality is assigned to the lepton flavors(e,{mu} and {tau}) and they are assumed to be exact symmetry, or the electro-magnetic interaction preserves tiality, but the strong interaction is triality blind, there is a possibility of explaining the neutrino oscillation through triality mixing of the matter field.The self energy of gluons, ghost and gauge bosons due to self-dual gauge fields and leptonic decays of B,D and D{sub s} mesons are discussed.

  6. Study of the phase diagram of dense two-color QCD within lattice simulation

    NASA Astrophysics Data System (ADS)

    Braguta, V. V.; Ilgenfritz, E.-M.; Kotov, A. Yu.; Molochkov, A. V.; Nikolaev, A. A.

    2016-12-01

    In this paper, we carry out a low-temperature scan of the phase diagram of dense two-color QCD with Nf=2 quarks. The study is conducted using lattice simulation with rooted staggered quarks. At small chemical potential, we observe the hadronic phase, where the theory is in a confining state, chiral symmetry is broken, the baryon density is zero, and there is no diquark condensate. At the critical point μ =mπ/2 , we observe the expected second-order transition to Bose-Einstein condensation of scalar diquarks. In this phase, the system is still in confinement in conjunction with nonzero baryon density, but the chiral symmetry is restored in the chiral limit. We have also found that in the first two phases the system is well described by chiral perturbation theory. For larger values of the chemical potential, the system turns into another phase, where the relevant degrees of freedom are fermions residing inside the Fermi sphere, and the diquark condensation takes place on the Fermi surface. In this phase, the system is still in confinement, chiral symmetry is restored, and the system is very similar to the quarkyonic state predicted by SU (Nc) theory at large Nc.

  7. Hofstadter butterfly and quantum transport in graphene on hexagonal boron nitride from multiscale lattice simulations

    NASA Astrophysics Data System (ADS)

    Leconte, Nicolas; Martinez-Gordillo, Rafael; MacDonald, Allan; Jung, Jeil

    Clear signatures of the Hofstadter butterfly have been experimentally observed in graphene on hexagonal boron nitride (G/BN), thanks to an appropriate balance between the length scale and the quality of the moiré superlattices. During this talk, I will present a methodology to map the continuum moiré pattern of incommensurable G/BN crystals obtained from ab initio calculations onto supercell lattice tight-binding Hamiltonians. Using efficient Lanczos recursion techniques for simulating large scale systems containing millions of atoms, the density of states and the dc conductivity are obtained as a function of energy or carrier density and magnetic field. The calculated Hofstadter butterflies and Landau fan diagrams show that the site potential variations, the mass, and substantial virtual strain contributions that appear even in the absence of real strains in the band Hamiltonian sensitively affect the electron-hole asymmetry, the gaps at the secondary Dirac points, as well as the tertiary features that appear at high-carrier densities.

  8. Lattice Monte Carlo Simulation Study Atomic Structure of Alnico 5-7 Permanent Magnets

    NASA Astrophysics Data System (ADS)

    Nguyen, Manh Cuong; Zhao, Xin; Wang, Cai-Zhuang; Ho, Kai-Ming

    2015-03-01

    The fluctuations and increases in price and the issues in supply recently of rare earth metals re-heated the sought for non-rare earth permanent magnets. Alnico permanent magnets have been considered as promising replacements for rare earth-based permanent magnets due to the superiors in the magnetic performance at high temperature and the abundances of the constituent elements. Using lattice Monte Carlo simulation in combination with cluster expansion method we study the atomic structure of alnico 5-7 permanent magnets. We observed the phase separation into FeCo-rich and NiAl-rich phases in alnico 5-7 at low temperature, which is consistent with experiment. The phase boundary between these two phases is quite sharp. Both FeCo-rich and NiAl-rich phases are in B2 ordering with Fe and Al sitting on ?-site and Ni and Co sitting on ?-site. The degree of order of NiAl-rich phase is quite higher than that of FeCo-rich phase and it decreases with temperature slower than that of FeCo-rich phase. We also observed a small and increasing with annealing temperature magnetic moment in NiAl-rich phase, implying that the magnetic properties of alnico 5-7 could be improved by lowering annealing temperature to diminish the magnetism in NiAl-rich phase.

  9. Molecular simulations and lattice dynamics determination of Stillinger-Weber GaN thermal conductivity

    SciTech Connect

    Liang, Zhi; Jain, Ankit; McGaughey, Alan J. H.; Keblinski, Pawel

    2015-09-28

    The bulk thermal conductivity of Stillinger-Weber (SW) wurtzite GaN in the [0001] direction at a temperature of 300 K is calculated using equilibrium molecular dynamics (EMD), non-equilibrium MD (NEMD), and lattice dynamics (LD) methods. While the NEMD method predicts a thermal conductivity of 166 ± 11 W/m·K, both the EMD and LD methods predict thermal conductivities that are an order of magnitude greater. We attribute the discrepancy to significant contributions to thermal conductivity from long-mean free path phonons. We propose that the Grüneisen parameter for low-frequency phonons is a good predictor of the severity of the size effects in NEMD thermal conductivity prediction. For weakly anharmonic crystals characterized by small Grüneisen parameters, accurate determination of thermal conductivity by NEMD is computationally impractical. The simulation results also indicate the GaN SW potential, which was originally developed for studying the atomic-level structure of dislocations, is not suitable for prediction of its thermal conductivity.

  10. Computer simulation of trails on a square lattice. II. Finite temperatures and the collapse transition

    NASA Astrophysics Data System (ADS)

    Meirovitch, H.; Lim, H. A.

    1989-04-01

    We study by the scanning simulation method trails on a square lattice at finite temperatures. This method constitutes a very efficient tool since it enables one to obtain results at many temperatures from a single sample generated at any given temperature. The tricritical temperature at which the collapse transition occurs is -ɛ/kBTt=1.086+/-0.002. The tricritical exponents of the trail shape and its free energy are, respectively, νt=0.569+/-0.008 and γt=1.133+/-0.024 (95% confidence limits). They are equal within the error bars to the exact values of self-attracting self-avoiding walks (SAW's). However, the crossover exponent φt=0.807+/-0.005 is significantly larger than the exact value 0.423 of SAW's. We also carry out a detailed scaling analysis near Tt and demonstrate that the various properties scale as predicted by theory. At sufficiently low temperatures (T<=Tt) the persistence length appears to be ~1.

  11. Langevin simulation of scalar fields: Additive and multiplicative noises and lattice renormalization

    NASA Astrophysics Data System (ADS)

    Cassol-Seewald, N. C.; Farias, R. L. S.; Fraga, E. S.; Krein, G.; Ramos, Rudnei O.

    2012-08-01

    We consider the Langevin lattice dynamics for a spontaneously broken λϕ4 scalar field theory where both additive and multiplicative noise terms are incorporated. The lattice renormalization for the corresponding stochastic Ginzburg-Landau-Langevin and the subtleties related to the multiplicative noise are investigated.

  12. Calibrating Lattice Boltzmann flow simulations and estimating uncertainty in the permeability of complex porous media

    NASA Astrophysics Data System (ADS)

    Hosa, Aleksandra; Curtis, Andrew; Wood, Rachel

    2016-08-01

    A common way to simulate fluid flow in porous media is to use Lattice Boltzmann (LB) methods. Permeability predictions from such flow simulations are controlled by parameters whose settings must be calibrated in order to produce realistic modelling results. Herein we focus on the simplest and most commonly used implementation of the LB method: the single-relaxation-time BGK model. A key parameter in the BGK model is the relaxation time τ which controls flow velocity and has a substantial influence on the permeability calculation. Currently there is no rigorous scheme to calibrate its value for models of real media. We show that the standard method of calibration, by matching the flow profile of the analytic Hagen-Poiseuille pipe-flow model, results in a BGK-LB model that is unable to accurately predict permeability even in simple realistic porous media (herein, Fontainebleau sandstone). In order to reconcile the differences between predicted permeability and experimental data, we propose a method to calibrate τ using an enhanced Transitional Markov Chain Monte Carlo method, which is suitable for parallel computer architectures. We also propose a porosity-dependent τ calibration that provides an excellent fit to experimental data and which creates an empirical model that can be used to choose τ for new samples of known porosity. Our Bayesian framework thus provides robust predictions of permeability of realistic porous media, herein demonstrated on the BGK-LB model, and should therefore replace the standard pipe-flow based methods of calibration for more complex media. The calibration methodology can also be extended to more advanced LB methods.

  13. Competition between protein folding and aggregation: A three-dimensional lattice-model simulation

    NASA Astrophysics Data System (ADS)

    Bratko, D.; Blanch, H. W.

    2001-01-01

    Aggregation of protein molecules resulting in the loss of biological activity and the formation of insoluble deposits represents a serious problem for the biotechnology and pharmaceutical industries and in medicine. Considerable experimental and theoretical efforts are being made in order to improve our understanding of, and ability to control, the process. In the present work, we describe a Monte Carlo study of a multichain system of coarse-grained model proteins akin to lattice models developed for simulations of protein folding. The model is designed to examine the competition between intramolecular interactions leading to the native protein structure, and intermolecular association, resulting in the formation of aggregates of misfolded chains. Interactions between the segments are described by a variation of the Go potential [N. Go and H. Abe, Biopolymers 20, 1013 (1981)] that extends the recognition between attracting types of segments to pairs on distinct chains. For the particular model we adopt, the global free energy minimum of a pair of protein molecules corresponds to a dimer of native proteins. When three or more molecules interact, clusters of misfolded chains can be more stable than aggregates of native folds. A considerable fraction of native structure, however, is preserved in these cases. Rates of conformational changes rapidly decrease with the size of the protein cluster. Within the timescale accessible to computer simulations, the folding-aggregation balance is strongly affected by kinetic considerations. Both the native form and aggregates can persist in metastable states, even if conditions such as temperature or concentration favor a transition to an alternative form. Refolding yield can be affected by the presence of an additional polymer species mimicking the function of a molecular chaperone.

  14. 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.

  15. Fast discontinuous Galerkin lattice-Boltzmann simulations on GPUs via maximal kernel fusion

    NASA Astrophysics Data System (ADS)

    Mazzeo, Marco D.

    2013-03-01

    A GPU implementation of the discontinuous Galerkin lattice-Boltzmann method with square spectral elements, and highly optimised for speed and precision of calculations is presented. An extensive analysis of the numerous variants of the fluid solver unveils that best performance is obtained by maximising CUDA kernel fusion and by arranging the resulting kernel tasks so as to trigger memory coherent and scattered loads in a specific manner, albeit at the cost of introducing cross-thread load unbalancing. Surprisingly, any attempt to vanish this, to maximise thread occupancy and to adopt conventional work tiling or distinct custom kernels highly tuned via ad hoc data and computation layouts invariably deteriorate performance. As such, this work sheds light into the possibility to hide fetch latencies of workloads involving heterogeneous loads in a way that is more effective than what is achieved with frequently suggested techniques. When simulating the lid-driven cavity on a NVIDIA GeForce GTX 480 via a 5-stage 4th-order Runge-Kutta (RK) scheme, the first four digits of the obtained centreline velocity values, or more, converge to those of the state-of-the-art literature data at a simulation speed of 7.0G primitive variable updates per second during the collision stage and 4.4G ones during each RK step of the advection by employing double-precision arithmetic (DPA) and a computational grid of 642 4×4-point elements only. The new programming engine leads to about 2× performance w.r.t. the best programming guidelines in the field. The new fluid solver on the above GPU is also 20-30 times faster than a highly optimised version running on a single core of a Intel Xeon X5650 2.66 GHz.

  16. Analysis of polytype stability in PVT grown silicon carbide single crystal using competitive lattice model Monte Carlo simulations

    NASA Astrophysics Data System (ADS)

    Guo, Hui-Jun; Huang, Wei; Liu, Xi; Gao, Pan; Zhuo, Shi-Yi; Xin, Jun; Yan, Cheng-Feng; Zheng, Yan-Qing; Yang, Jian-Hua; Shi, Er-Wei

    2014-09-01

    Polytype stability is very important for high quality SiC single crystal growth. However, the growth conditions for the 4H, 6H and 15R polytypes are similar, and the mechanism of polytype stability is not clear. The kinetics aspects, such as surface-step nucleation, are important. The kinetic Monte Carlo method is a common tool to study surface kinetics in crystal growth. However, the present lattice models for kinetic Monte Carlo simulations cannot solve the problem of the competitive growth of two or more lattice structures. In this study, a competitive lattice model was developed for kinetic Monte Carlo simulation of the competition growth of the 4H and 6H polytypes of SiC. The site positions are fixed at the perfect crystal lattice positions without any adjustment of the site positions. Surface steps on seeds and large ratios of diffusion/deposition have positive effects on the 4H polytype stability. The 3D polytype distribution in a physical vapor transport method grown SiC ingot showed that the facet preserved the 4H polytype even if the 6H polytype dominated the growth surface. The theoretical and experimental results of polytype growth in SiC suggest that retaining the step growth mode is an important factor to maintain a stable single 4H polytype during SiC growth.

  17. The Role of Bottom Simulating Reflectors in Gas Hydrate Assessment

    NASA Astrophysics Data System (ADS)

    Majumdar, U.; Shedd, W. W.; Cook, A.; Frye, M.

    2015-12-01

    In this research we test the viability of using a bottom simulating reflector (BSR) to detect gas hydrate. Bottom simulating reflectors (BSRs) occur at many gas hydrate sites near the thermodynamic base of the gas hydrate stability zone (GHSZ), and are frequently used to identify possible presence of gas hydrate on a regional scale. To find if drilling a BSR actually increases the chances of finding gas hydrate, we combine an updated dataset of BSR distribution from the Bureau of Ocean Energy Management with a comprehensive dataset of natural gas hydrate distribution as appraised from well logs, covering an area of around 200,000 square kilometers in the northern Gulf of Mexico. The BSR dataset compiles industry 3-D seismic data, and includes mostly good-quality and high-confidence traditional and non-traditional BSRs. Resistivity well logs were used to identify the presence of gas hydrate from over 700 existing industry wells and we have found over 110 wells with likely gas hydrate occurrences. By integrating the two datasets, our results show that the chances of encountering gas hydrate when drilling through a BSR is ~ 42%, while that when drilling outside the BSR is ~15%. Our preliminary analysis indicates that a positive relationship exists between BSRs and gas hydrate accumulations, and the chances of encountering gas hydrate increases almost three-fold when drilling through a BSR. One interesting observation is that ~ 58% of the wells intersecting a BSR show no apparent evidence of gas hydrate. In this case, a BSR may occur at sites with no gas hydrate accumulations due to the presence of very low concentration of free gas that is not detected on resistivity logs. On the other hand, in a few wells, accumulations of gas hydrate were observed where no BSR is present. For example in a well in Atwater Valley Block 92, two intervals of gas hydrate accumulation in fractures have been identified on resistivity logs, of which, the deeper interval has 230 feet thick

  18. Gas-grain simulation experiment module conceptual design and gas-grain simulation facility breadboard development

    NASA Technical Reports Server (NTRS)

    Zamel, James M.; Petach, Michael; Gat, Nahum; Kropp, Jack; Luong, Christina; Wolff, Michael

    1993-01-01

    This report delineates the Option portion of the Phase A Gas-Grain Simulation Facility study. The conceptual design of a Gas-Grain Simulation Experiment Module (GGSEM) for Space Shuttle Middeck is discussed. In addition, a laboratory breadboard was developed during this study to develop a key function for the GGSEM and the GGSF, specifically, a solid particle cloud generating device. The breadboard design and test results are discussed and recommendations for further studies are included. The GGSEM is intended to fly on board a low earth orbit (LEO), manned platform. It will be used to perform a subset of the experiments planned for the GGSF for Space Station Freedom, as it can partially accommodate a number of the science experiments. The outcome of the experiments performed will provide an increased understanding of the operational requirements for the GGSF. The GGSEM will also act as a platform to accomplish technology development and proof-of-principle experiments for GGSF hardware, and to verify concepts and designs of hardware for GGSF. The GGSEM will allow assembled subsystems to be tested to verify facility level operation. The technology development that can be accommodated by the GGSEM includes: GGSF sample generation techniques, GGSF on-line diagnostics techniques, sample collection techniques, performance of various types of sensors for environmental monitoring, and some off-line diagnostics. Advantages and disadvantages of several LEO platforms available for GGSEM applications are identified and discussed. Several of the anticipated GGSF experiments require the deagglomeration and dispensing of dry solid particles into an experiment chamber. During the GGSF Phase A study, various techniques and devices available for the solid particle aerosol generator were reviewed. As a result of this review, solid particle deagglomeration and dispensing were identified as key undeveloped technologies in the GGSF design. A laboratory breadboard version of a solid

  19. Exact statistical mechanical lattice model and classical Lindemann theory of melting of inert gas solids

    NASA Astrophysics Data System (ADS)

    Dunne, Lawrence J.; Murrell, John N.; Manos, George

    2008-05-01

    A modified form of Lindemann's model shows that the melting points of the heavy inert gases and other effectively spherical molecular species are proportional to the depths of their diatomic potential wells. The success of the model when compared with experiment seems to rely on the almost constant value of the ratio of the fractional volume and entropy changes during fusion. The Lindemann proposal can be incorporated into an exactly treated statistical mechanical lattice model utilising expandable clusters which reproduces the solid-liquid melting phenomenon for argon with a realistic volume change and melting line.

  20. Large-Eddy/Lattice Boltzmann Simulations of Micro-blowing Strategies for Subsonic and Supersonic Drag Control

    NASA Technical Reports Server (NTRS)

    Menon, Suresh

    2003-01-01

    This report summarizes the progress made in the first 8 to 9 months of this research. The Lattice Boltzmann Equation (LBE) methodology for Large-eddy Simulations (LES) of microblowing has been validated using a jet-in-crossflow test configuration. In this study, the flow intake is also simulated to allow the interaction to occur naturally. The Lattice Boltzmann Equation Large-eddy Simulations (LBELES) approach is capable of capturing not only the flow features associated with the flow, such as hairpin vortices and recirculation behind the jet, but also is able to show better agreement with experiments when compared to previous RANS predictions. The LBELES is shown to be computationally very efficient and therefore, a viable method for simulating the injection process. Two strategies have been developed to simulate multi-hole injection process as in the experiment. In order to allow natural interaction between the injected fluid and the primary stream, the flow intakes for all the holes have to be simulated. The LBE method is computationally efficient but is still 3D in nature and therefore, there may be some computational penalty. In order to study a large number or holes, a new 1D subgrid model has been developed that will simulate a reduced form of the Navier-Stokes equation in these holes.

  1. An immersed boundary lattice-Boltzmann method for the simulation of the flow past an impulsively started cylinder

    NASA Astrophysics Data System (ADS)

    Dupuis, Alexandre; Chatelain, Philippe; Koumoutsakos, Petros

    2008-04-01

    We present a lattice-Boltzmann method coupled with an immersed boundary technique for the simulation of bluff body flows. The lattice-Boltzmann method for the modeling of the Navier-Stokes equations, is enhanced by a forcing term to account for the no-slip boundary condition on a non-grid conforming boundary. We investigate two alternatives of coupling the boundary forcing term with the grid nodes, namely the direct and the interpolated forcing techniques. The present LB-IB methods are validated in simulations of the incompressible flow past an impulsively started cylinder at low and moderate Reynolds numbers. We present diagnostics such as the near wall vorticity field and the drag coefficient and comparisons with previous computational and experimental works and assess the advantages and drawbacks of the two techniques.

  2. Large-scale oil spill simulation using the lattice Boltzmann method, validation on the Lebanon oil spill case.

    PubMed

    Maslo, Aljaž; Panjan, Jože; Žagar, Dušan

    2014-07-15

    This paper tests the adequacy of using the lattice Boltzmann method in large-scale oil spill modelling, such as the Lebanon oil spill. Several numerical experiments were performed in order to select the most appropriate lattice and to decide between the single- and two-relaxation time models. Large-scale oil spills require simulations with short computational times. In order to speed up the computation and preserve adequate accuracy of the model, five different flux limiting interpolation techniques were compared and evaluated. The model was validated on the Lebanon oil spill with regard to the oil-slick position and concentrations in the sea, and the beaching area on the coast. Good agreement with satellite images of the slick and field data on beaching was achieved. The main advantages of the applied method are the capability of simulating very low oil concentrations and computational times that are by an order of magnitude shorter compared to similar models.

  3. Gas dynamics for accretion disk simulations

    NASA Technical Reports Server (NTRS)

    Whitehurst, R.

    1994-01-01

    The behavior of accretion disks can largely be understood in terms of the basic physical processes of mass, energy, and momentum conservation. Despite this, detailed modeling of these systems using modern computational techniques is challenging and controversial. Disturbing differences exist between methods used widely in astrophysics, namely Eulerian finite-difference techniques and particle codes such as SPH. Therefore neither technique is fully satisfactory for accretion disk simulations. This paper describes a new fully Lagrangian method designed to resolve these difficulties.

  4. Quantum Engineering of a Low-Entropy Gas of Heteronuclear Bosonic Molecules in an Optical Lattice

    NASA Astrophysics Data System (ADS)

    Reichsöllner, Lukas; Schindewolf, Andreas; Takekoshi, Tetsu; Grimm, Rudolf; Nägerl, Hanns-Christoph

    2017-02-01

    We demonstrate a generally applicable technique for mixing two-species quantum degenerate bosonic samples in the presence of an optical lattice, and we employ it to produce low-entropy samples of ultracold Rb 87 Cs 133 Feshbach molecules with a lattice filling fraction exceeding 30%. Starting from two spatially separated Bose-Einstein condensates of Rb and Cs atoms, Rb-Cs atom pairs are efficiently produced by using the superfluid-to-Mott insulator quantum phase transition twice, first for the Cs sample, then for the Rb sample, after nulling the Rb-Cs interaction at a Feshbach resonance's zero crossing. We form molecules out of atom pairs and characterize the mixing process in terms of sample overlap and mixing speed. The dense and ultracold sample of more than 5000 RbCs molecules is an ideal starting point for experiments in the context of quantum many-body physics with long-range dipolar interactions.

  5. Lattice-adaptive kinetic Monte Carlo (LA-KMC) for simulating solute segregation/depletion at interfaces

    NASA Astrophysics Data System (ADS)

    Castin, N.; Fernandez, J. R.; Terentyev, D.; Malerba, L.; Pasianot, R. C.

    2014-06-01

    We propose a novel approach for simulating, with atomistic kinetic Monte Carlo, the segregation or depletion of solute atoms at interfaces, via transport by vacancies. Differently from classical lattice KMC, no assumption is made regarding the crystallographic structure. The model can thus potentially be applied to any type of interfaces, e.g. grain boundaries. Fully off-lattice KMC models were already proposed in the literature, but are rather demanding in CPU time, mainly because of the necessity to perform static relaxation several times at every step of the simulation, and to calculate migration energies between different metastable states. In our LA-KMC model, we aim at performing static relaxation only once per step at the most, and define possible transitions to other metastable states following a generic predefined procedure. The corresponding migration energies can then be calculated using artificial neural networks, trained to predict them as a function of a full description of the local atomic environment, in term of both the exact location in space of atoms and in term of their chemical nature. Our model is thus a compromise between fully off-lattice and fully on-lattice models: (a) The description of the system is not bound to strict assumptions, but is readapted automatically performing the minimum required amount of static relaxation; (b) The procedure to define transition events is not guaranteed to find all important transitions, and is thereby potentially disregarding some mechanisms of system evolution. This shortcoming is in fact classical to non-fully off-lattice models, but is in our case limited thanks to the application of relaxation at every step; (c) Computing time is largely reduced thanks to the use of neural network to calculate the migration energies. In this presentation, we show the premises of this novel approach, in the case of grain-boundaries for bcc Fe-Cr alloys.

  6. Transfer-matrix study of a hard-square lattice gas with two kinds of particles and density anomaly

    NASA Astrophysics Data System (ADS)

    Oliveira, Tiago J.; Stilck, Jürgen F.

    2015-09-01

    Using transfer matrix and finite-size scaling methods, we study the thermodynamic behavior of a lattice gas with two kinds of particles on the square lattice. Only excluded volume interactions are considered, so that the model is athermal. Large particles exclude the site they occupy and its four first neighbors, while small particles exclude only their site. Two thermodynamic phases are found: a disordered phase where large particles occupy both sublattices with the same probability and an ordered phase where one of the two sublattices is preferentially occupied by them. The transition between these phases is continuous at small concentrations of the small particles and discontinuous at larger concentrations, both transitions are separated by a tricritical point. Estimates of the central charge suggest that the critical line is in the Ising universality class, while the tricritical point has tricritical Ising (Blume-Emery-Griffiths) exponents. The isobaric curves of the total density as functions of the fugacity of small or large particles display a minimum in the disordered phase.

  7. Lattice Boltzmann simulation of three-dimensional Rayleigh-Taylor instability.

    PubMed

    Liang, H; Li, Q X; Shi, B C; Chai, Z H

    2016-03-01

    In this paper, the three-dimensional (3D) Rayleigh-Taylor instability (RTI) with low Atwood number (A(t)=0.15) in a long square duct (12W × W × W) is studied by using a multiple-relaxation-time lattice Boltzmann (LB) multiphase model. The effect of the Reynolds number on the interfacial dynamics and bubble and spike amplitudes at late time is investigated in detail. The numerical results show that at sufficiently large Reynolds numbers, a sequence of stages in the 3D immiscible RTI can be observed, which includes the linear growth, terminal velocity growth, reacceleration, and chaotic development stages. At late stage, the RTI induces a very complicated topology structure of the interface, and an abundance of dissociative drops are also observed in the system. The bubble and spike velocities at late stage are unstable and their values have exceeded the predictions of the potential flow theory [V. N. Goncharov, Phys. Rev. Lett. 88, 134502 (2002)]. The acceleration of the bubble front is also measured and it is found that the normalized acceleration at late time fluctuates around a constant value of 0.16. When the Reynolds number is reduced to small values, some later stages cannot be reached sequentially. The interface becomes relatively smoothed and the bubble velocity at late time is approximate to a constant value, which coincides with the results of the extended Layzer model [S.-I. Sohn, Phys. Rev. E 80, 055302(R) (2009)] and the modified potential theory [R. Banerjee, L. Mandal, S. Roy, M. Khan, and M. R. Guptae, Phys. Plasmas 18, 022109 (2011)]. In our simulations, the Graphics Processing Unit (GPU) parallel computing is also used to relieve the massive computational cost.

  8. Lattice Boltzmann simulation of three-dimensional Rayleigh-Taylor instability

    NASA Astrophysics Data System (ADS)

    Liang, H.; Li, Q. X.; Shi, B. C.; Chai, Z. H.

    2016-03-01

    In this paper, the three-dimensional (3D) Rayleigh-Taylor instability (RTI) with low Atwood number (At=0.15 ) in a long square duct (12 W ×W ×W ) is studied by using a multiple-relaxation-time lattice Boltzmann (LB) multiphase model. The effect of the Reynolds number on the interfacial dynamics and bubble and spike amplitudes at late time is investigated in detail. The numerical results show that at sufficiently large Reynolds numbers, a sequence of stages in the 3D immiscible RTI can be observed, which includes the linear growth, terminal velocity growth, reacceleration, and chaotic development stages. At late stage, the RTI induces a very complicated topology structure of the interface, and an abundance of dissociative drops are also observed in the system. The bubble and spike velocities at late stage are unstable and their values have exceeded the predictions of the potential flow theory [V. N. Goncharov, Phys. Rev. Lett. 88, 134502 (2002), 10.1103/PhysRevLett.88.134502]. The acceleration of the bubble front is also measured and it is found that the normalized acceleration at late time fluctuates around a constant value of 0.16. When the Reynolds number is reduced to small values, some later stages cannot be reached sequentially. The interface becomes relatively smoothed and the bubble velocity at late time is approximate to a constant value, which coincides with the results of the extended Layzer model [S.-I. Sohn, Phys. Rev. E 80, 055302(R) (2009), 10.1103/PhysRevE.80.055302] and the modified potential theory [R. Banerjee, L. Mandal, S. Roy, M. Khan, and M. R. Guptae, Phys. Plasmas 18, 022109 (2011), 10.1063/1.3555523]. In our simulations, the Graphics Processing Unit (GPU) parallel computing is also used to relieve the massive computational cost.

  9. Numerical Simulation of Gas Leaking Diffusion from Storage Tank

    NASA Astrophysics Data System (ADS)

    Zhu, Hongjun; Jing, Jiaqiang

    Over 80 percents of storage tank accidents are caused by gas leaking. Since traditional empirical calculation has great errors, present work aims to study the gas leaking diffusion under different wind conditions by numerical simulation method based on computational fluid dynamics theory. Then gas concentration distribution was obtained to determine the scope of the security zone. The results showed that gas diffused freely along the axis of leaking point without wind, giving rise to large range of hazardous area. However, wind plays the role of migrating and diluting the leaking gas. The larger is the wind speed, the smaller is the damage and the bigger is the security zone. Calculation method and results can provide some reference to establish and implement rescue program for accidents.

  10. Numerical simulations of CO2 -assisted gas production from hydrate reservoirs

    NASA Astrophysics Data System (ADS)

    Sridhara, P.; Anderson, B. J.; Myshakin, E. M.

    2015-12-01

    A series of experimental studies over the last decade have reviewed the feasibility of using CO2 or CO2+N2 gas mixtures to recover CH4 gas from hydrates deposits. That technique would serve the dual purpose of CO2 sequestration and production of CH4 while maintaining the geo-mechanical stability of the reservoir. In order to analyze CH4 production process by means of CO2 or CO2+N2 injection into gas hydrate reservoirs, a new simulation tool, Mix3HydrateResSim (Mix3HRS)[1], was previously developed to account for the complex thermodynamics of multi-component hydrate phase and to predict the process of CH4 substitution by CO2 (and N2) in the hydrate lattice. In this work, Mix3HRS is used to simulate the CO2 injection into a Class 2 hydrate accumulation characterized by a mobile aqueous phase underneath a hydrate bearing sediment. That type of hydrate reservoir is broadly confirmed in permafrost and along seashore. The production technique implies a two-stage approach using a two-well design, one for an injector and one for a producer. First, the CO2 is injected into the mobile aqueous phase to convert it into immobile CO2 hydrate and to initiate CH4 release from gas hydrate across the hydrate-water boundary (generally designating the onset of a hydrate stability zone). Second, CH4 hydrate decomposition is induced by the depressurization method at a producer to estimate gas production potential over 30 years. The conversion of the free water phase into the CO2 hydrate significantly reduces competitive water production in the second stage, thereby improving the methane gas production. A base case using only the depressurization stage is conducted to compare with enhanced gas production predicted by the CO2-assisted technique. The approach also offers a possibility to permanently store carbon dioxide in the underground formation to greater extent comparing to a direct injection of CO2 into gas hydrate sediment. Numerical models are based on the hydrate formations at the

  11. CLASSICAL AREAS OF PHENOMENOLOGY: Lattice Boltzmann simulation of fluid flows in two-dimensional channel with complex geometries

    NASA Astrophysics Data System (ADS)

    Wen, Bing-Hai; Liu, Hai-Yan; Zhang, Chao-Ying; Wang, Qiang

    2009-10-01

    Boundary conditions (BCs) play an essential role in lattice Boltzmann (LB) simulations. This paper investigates several most commonly applied BCs by evaluating the relative L2-norm errors of the LB simulations for two-dimensional (2-D) Poiseuille flow. It is found that the relative L2-norm error resulting from FHML's BC is smaller than that from other BCs as a whole. Then, based on the FHML's BC, it formulates an LB model for simulating fluid flows in 2-D channel with complex geometries. Afterwards, the flows between two inclined plates, in a pulmonary blood vessel and in a blood vessel with local expansion region, are simulated. The numerical results are in good agreement with the analytical predictions and clearly show that the model is effective. It is expected that the model can be extended to simulate some real biologic flows, such as blood flows in arteries, vessels with stenosises, aneurysms and bifurcations, etc.

  12. Lattice overview

    SciTech Connect

    Creutz, M.

    1984-01-01

    After reviewing some recent developments in supercomputer access, the author discusses a few areas where perturbation theory and lattice gauge simulations make contact. The author concludes with a brief discussion of a deterministic dynamics for the Ising model. This may be useful for numerical studies of nonequilibrium phenomena. 13 references.

  13. An improved pore-network model including viscous coupling effects using direct simulation by the lattice Boltzmann method

    NASA Astrophysics Data System (ADS)

    Xie, Chiyu; Raeini, Ali Q.; Wang, Yihang; Blunt, Martin J.; Wang, Moran

    2017-02-01

    Viscous coupling during simultaneous flow of different fluid phases has a significant impact on their flow through porous media. In this work, a new multiscale strategy is proposed for multiphase flow in porous media. We use the lattice Boltzmann method (LBM) to simulate two-phase flow at pore scale and obtain empirical terms for the viscous coupling inside individual pores. The empirical coupling terms are then used in a pore-network model to efficiently simulate two-phase flow through porous media at core scale. It is shown that including viscous coupling leads to better predictions of relative permeability.

  14. Gas loss in simulated galaxies as they fall into clusters

    PubMed Central

    Cen, Renyue; Pop, Ana Roxana; Bahcall, Neta A.

    2014-01-01

    We use high-resolution cosmological hydrodynamic galaxy formation simulations to gain insights into how galaxies lose their cold gas at low redshift as they migrate from the field to the high-density regions of clusters of galaxies. We find that beyond three cluster virial radii, the fraction of gas-rich galaxies is constant, representing the field. Within three cluster-centric radii, the fraction of gas-rich galaxies declines steadily with decreasing radius, reaching <10% near the cluster center. Our results suggest galaxies start to feel the effect of the cluster environment on their gas content well beyond the cluster virial radius. We show that almost all gas-rich galaxies at the cluster virial radius are falling in for the first time at nearly radial orbits. Furthermore, we find that almost no galaxy moving outward at the cluster virial radius is gas-rich (with a gas-to-baryon ratio greater than 1%). These results suggest that galaxies that fall into clusters lose their cold gas within a single radial round-trip. PMID:24843167

  15. Gas loss in simulated galaxies as they fall into clusters.

    PubMed

    Cen, Renyue; Pop, Ana Roxana; Bahcall, Neta A

    2014-06-03

    We use high-resolution cosmological hydrodynamic galaxy formation simulations to gain insights into how galaxies lose their cold gas at low redshift as they migrate from the field to the high-density regions of clusters of galaxies. We find that beyond three cluster virial radii, the fraction of gas-rich galaxies is constant, representing the field. Within three cluster-centric radii, the fraction of gas-rich galaxies declines steadily with decreasing radius, reaching <10% near the cluster center. Our results suggest galaxies start to feel the effect of the cluster environment on their gas content well beyond the cluster virial radius. We show that almost all gas-rich galaxies at the cluster virial radius are falling in for the first time at nearly radial orbits. Furthermore, we find that almost no galaxy moving outward at the cluster virial radius is gas-rich (with a gas-to-baryon ratio greater than 1%). These results suggest that galaxies that fall into clusters lose their cold gas within a single radial round-trip.

  16. Local membrane length conservation in two-dimensional vesicle simulation using a multicomponent lattice Boltzmann equation method.

    PubMed

    Halliday, I; Lishchuk, S V; Spencer, T J; Pontrelli, G; Evans, P C

    2016-08-01

    We present a method for applying a class of velocity-dependent forces within a multicomponent lattice Boltzmann equation simulation that is designed to recover continuum regime incompressible hydrodynamics. This method is applied to the problem, in two dimensions, of constraining to uniformity the tangential velocity of a vesicle membrane implemented within a recent multicomponent lattice Boltzmann simulation method, which avoids the use of Lagrangian boundary tracers. The constraint of uniform tangential velocity is carried by an additional contribution to an immersed boundary force, which we derive here from physical arguments. The result of this enhanced immersed boundary force is to apply a physically appropriate boundary condition at the interface between separated lattice fluids, defined as that region over which the phase-field varies most rapidly. Data from this enhanced vesicle boundary method are in agreement with other data obtained using related methods [e.g., T. Krüger, S. Frijters, F. Günther, B. Kaoui, and J. Harting, Eur. Phys. J. 222, 177 (2013)10.1140/epjst/e2013-01834-y] and underscore the importance of a correct vesicle membrane condition.

  17. Local membrane length conservation in two-dimensional vesicle simulation using a multicomponent lattice Boltzmann equation method

    NASA Astrophysics Data System (ADS)

    Halliday, I.; Lishchuk, S. V.; Spencer, T. J.; Pontrelli, G.; Evans, P. C.

    2016-08-01

    We present a method for applying a class of velocity-dependent forces within a multicomponent lattice Boltzmann equation simulation that is designed to recover continuum regime incompressible hydrodynamics. This method is applied to the problem, in two dimensions, of constraining to uniformity the tangential velocity of a vesicle membrane implemented within a recent multicomponent lattice Boltzmann simulation method, which avoids the use of Lagrangian boundary tracers. The constraint of uniform tangential velocity is carried by an additional contribution to an immersed boundary force, which we derive here from physical arguments. The result of this enhanced immersed boundary force is to apply a physically appropriate boundary condition at the interface between separated lattice fluids, defined as that region over which the phase-field varies most rapidly. Data from this enhanced vesicle boundary method are in agreement with other data obtained using related methods [e.g., T. Krüger, S. Frijters, F. Günther, B. Kaoui, and J. Harting, Eur. Phys. J. 222, 177 (2013), 10.1140/epjst/e2013-01834-y] and underscore the importance of a correct vesicle membrane condition.

  18. Fueling galaxy growth through gas accretion in cosmological simulations

    NASA Astrophysics Data System (ADS)

    Nelson, Dylan Rubaloff

    Despite significant advances in the numerical modeling of galaxy formation and evolution, it is clear that a satisfactory theoretical picture of how galaxies acquire their baryons across cosmic time remains elusive. In this thesis we present a computational study which seeks to address the question of how galaxies get their gas. We make use of new, more robust simulation techniques and describe the first investigations of cosmological gas accretion using a moving-mesh approach for solving the equations of continuum hydrodynamics. We focus first on a re-examination of past theoretical conclusions as to the relative importance of different accretion modes for galaxy growth. We study the rates and nature of gas accretion at z=2, comparing our new simulations run with the Arepo code to otherwise identical realizations run with the smoothed particle hydrodynamics code Gadget. We find significant physical differences in the thermodynamic history of accreted gas, explained in terms of numerical inaccuracies in SPH. In contrast to previous results, we conclude that hot mode accretion generally dominates galaxy growth, while cold gas filaments experience increased heating and disruption. Next, we consider the impact of feedback on our results, including models for galactic-scale outflows driven by stars as well as the energy released from supermassive black holes. We find that feedback strongly suppresses the inflow of "smooth" mode gas at all redshifts, regardless of its temperature history. Although the geometry of accretion at the virial radius is largely unmodified, strong galactic-fountain recycling motions dominate the inner halo. We measure a shift in the characteristic timescale of accretion, and discuss implications for semi-analytical models of hot halo gas cooling. To overcome the resolution limitations of cosmological volumes, we simulate a suite of eight individual 1012 solar mass halos down to z=2. We quantify the thermal and dynamical structure of the gas in

  19. Pockels-effect cell for gas-flow simulation

    NASA Technical Reports Server (NTRS)

    Weimer, D.

    1982-01-01

    A Pockels effect cell using a 75 cu cm DK*P crystal was developed and used as a gas flow simulator. Index of refraction gradients were produced in the cell by the fringing fields of parallel plate electrodes. Calibration curves for the device were obtained for index of refraction gradients in excess of .00025 m.

  20. Simulation of the Physical Chemistry of Gas Chromatography

    NASA Astrophysics Data System (ADS)

    Haigh, John; Lord, J. R.

    2000-11-01

    A menu allows navigation between the sections of Simulation of the Physical Chemistry of Gas Chromatography. Experiments can be stopped and restarted easily. Many definitions and other technical points are available as hypertext. The student is encouraged to look quickly through the whole package, then to carefully work through the text and experiments.

  1. Atomic quantum simulation of the lattice gauge-Higgs model: Higgs couplings and emergence of exact local gauge symmetry.

    PubMed

    Kasamatsu, Kenichi; Ichinose, Ikuo; Matsui, Tetsuo

    2013-09-13

    Recently, the possibility of quantum simulation of dynamical gauge fields was pointed out by using a system of cold atoms trapped on each link in an optical lattice. However, to implement exact local gauge invariance, fine-tuning the interaction parameters among atoms is necessary. In the present Letter, we study the effect of violation of the U(1) local gauge invariance by relaxing the fine-tuning of the parameters and showing that a wide variety of cold atoms is still a faithful quantum simulator for a U(1) gauge-Higgs model containing a Higgs field sitting on sites. The clarification of the dynamics of this gauge-Higgs model sheds some light upon various unsolved problems, including the inflation process of the early Universe. We study the phase structure of this model by Monte Carlo simulation and also discuss the atomic characteristics of the Higgs phase in each simulator.

  2. Toward the improved simulation of microscale gas flow

    NASA Astrophysics Data System (ADS)

    McNenly, Matthew James

    2007-12-01

    Recent interest in fluidic micro-electro-mechanical systems (MEMS) in gaseous environments has increased the need for accurate simulation techniques to aid in their design process. Many fluidic MEMS operate in a low-speed non-equilibrium gas flow regime that is challenging to simulate both accurately and efficiently. Classic computational fluid dynamics techniques (e.g. Navier-Stokes simulation) are based on the assumption that the fluid behaves as a continuum. This assumption, however, becomes increasingly less accurate as the local flow conditions deviate further from local thermodynamic equilibrium. Alternatively, it is possible to achieve an accurate approximation of non-equilibrium gas flows using particle-based methods (e.g. DSMC), but the resulting simulations are much more computationally expensive than the continuum-based method. In fact, for the very low speeds commonly found in fluidic MEMS, the slow convergence of the DSMC solution can lead to intractably long computation times on all but the largest supercomputers. Two different approaches are pursued in this investigation, in an effort to design a physically accurate and computationally efficient simulation of low-speed, non-equilibrium flows. The first approach constructs new empirical models to correct the error in the Navier-Stokes simulation in the transition regime due to the appreciable deviation from local thermodynamic equilibrium. The empirically corrected Navier-Stokes simulation is not actually predicting strongly non-equilibrium gas flows; however, it is shown to be a useful analysis tool in certain design situations. The second more novel approach develops an original quasi-Monte Carlo (QMC) particle simulation that retains the physical accuracy of the DSMC method while at the same time achieving a faster (near-linear) convergence rate. The design of a QMC method is far more complex in general than a Monte Carlo method for the same problem. Further, no known QMC particle simulation has

  3. Raman gas self-organizing into deep nano-trap lattice

    PubMed Central

    Alharbi, M.; Husakou, A.; Chafer, M.; Debord, B.; Gérôme, F.; Benabid, F.

    2016-01-01

    Trapping or cooling molecules has rallied a long-standing effort for its impact in exploring new frontiers in physics and in finding new phase of matter for quantum technologies. Here we demonstrate a system for light-trapping molecules and stimulated Raman scattering based on optically self-nanostructured molecular hydrogen in hollow-core photonic crystal fibre. A lattice is formed by a periodic and ultra-deep potential caused by a spatially modulated Raman saturation, where Raman-active molecules are strongly localized in a one-dimensional array of nanometre-wide sections. Only these trapped molecules participate in stimulated Raman scattering, generating high-power forward and backward Stokes continuous-wave laser radiation in the Lamb–Dicke regime with sub-Doppler emission spectrum. The spectrum exhibits a central line with a sub-recoil linewidth as low as ∼14 kHz, more than five orders of magnitude narrower than conventional-Raman pressure-broadened linewidth, and sidebands comprising Mollow triplet, motional sidebands and four-wave mixing. PMID:27677451

  4. Transport of an interacting Bose gas in 1D disordered lattices

    SciTech Connect

    D'Errico, C.; Chaudhuri, S.; Gori, L.; Kumar, A.; Lucioni, E.; Tanzi, L.; Inguscio, M.; Modugno, G.

    2014-08-20

    We use ultracold atoms in a quasiperiodic lattice to study two outstanding problems in the physics of disordered systems: a) the anomalous diffusion of a wavepacket in the presence of disorder, interactions and noise; b) the transport of a disordered superfluid. a) Our results show that the subdiffusion, observed when interaction alone is present, can be modelled with a nonlinear diffusion equation and the peculiar shape of the expanding density profiles can be connected to the microscopic nonlinear diffusion coefficients. Also when noise alone is present we can describe the observed normal diffusion dynamics by existing microscopic models. In the unexplored regime in which noise and interaction are combined, instead, we observe an anomalous diffusion, that we model with a generalized diffusion equation, where noise- and interaction-induced contributions add each other. b) We find that an instability appearing at relatively large momenta can be employed to locate the fluid-insulator crossover driven by disorder. By investigating the momentum-dependent transport, we observe a sharp crossover from a weakly dissipative regime to a strongly unstable one at a disorder-dependent critical momentum. The set of critical disorder and interaction strengths for which such critical momentum vanishes, can be identified with the separation between a fluid regime and an insulating one and can be related to the predicted zero-temperature superfluid-Bose glass transition.

  5. Lattice-Gas Model Description of Kinetic Roughening and Fluctuations in Chemical Wave Propagation

    NASA Astrophysics Data System (ADS)

    Tammaro, Michael; Evans, Jim

    1996-03-01

    The ZGB model [1] for CO-oxidation on surfaces displays a discontinuous transition from a reactive to a CO-poisoned state, with increasing CO partial pressure. We consider the evolution of the interface between these two states in the vicinity of the poisoning transition [2]. We observe large ``intrinsic fluctuations" at the interface of the order of 10-20 lattice spacings, together with the gradual development of long-wavelength fluctuations. The latter are described by the KPZ-theory for noise-induced kinetic roughening of driven interfaces, for CO partial pressures strictly below the poisoning transition. Distinct behavior is observed and characterized right at the transition. We also show that the influence of introducing surface diffusion of adsorbed reactants into the model is to dramatically quench the intrinsic fluctuations. [1] R.M. Ziff, E. Gulari, and Y. Barshad, Phys. Rev. Lett. 56, p.2553 (1986). [2] J.W. Evans and T.R. Ray, Phys. Rev. E 50, p.4302 (1994).

  6. Raman gas self-organizing into deep nano-trap lattice

    NASA Astrophysics Data System (ADS)

    Alharbi, M.; Husakou, A.; Chafer, M.; Debord, B.; Gérôme, F.; Benabid, F.

    2016-09-01

    Trapping or cooling molecules has rallied a long-standing effort for its impact in exploring new frontiers in physics and in finding new phase of matter for quantum technologies. Here we demonstrate a system for light-trapping molecules and stimulated Raman scattering based on optically self-nanostructured molecular hydrogen in hollow-core photonic crystal fibre. A lattice is formed by a periodic and ultra-deep potential caused by a spatially modulated Raman saturation, where Raman-active molecules are strongly localized in a one-dimensional array of nanometre-wide sections. Only these trapped molecules participate in stimulated Raman scattering, generating high-power forward and backward Stokes continuous-wave laser radiation in the Lamb-Dicke regime with sub-Doppler emission spectrum. The spectrum exhibits a central line with a sub-recoil linewidth as low as ~14 kHz, more than five orders of magnitude narrower than conventional-Raman pressure-broadened linewidth, and sidebands comprising Mollow triplet, motional sidebands and four-wave mixing.

  7. Real gas CFD simulations of hydrogen/oxygen supercritical combustion

    NASA Astrophysics Data System (ADS)

    Pohl, S.; Jarczyk, M.; Pfitzner, M.; Rogg, B.

    2013-03-01

    A comprehensive numerical framework has been established to simulate reacting flows under conditions typically encountered in rocket combustion chambers. The model implemented into the commercial CFD Code ANSYS CFX includes appropriate real gas relations based on the volume-corrected Peng-Robinson (PR) equation of state (EOS) for the flow field and a real gas extension of the laminar flamelet combustion model. The results indicate that the real gas relations have a considerably larger impact on the flow field than on the detailed flame structure. Generally, a realistic flame shape could be achieved for the real gas approach compared to experimental data from the Mascotte test rig V03 operated at ONERA when the differential diffusion processes were only considered within the flame zone.

  8. Phase transitions in cooperative coinfections: Simulation results for networks and lattices

    NASA Astrophysics Data System (ADS)

    Grassberger, Peter; Chen, Li; Ghanbarnejad, Fakhteh; Cai, Weiran

    2016-04-01

    We study the spreading of two mutually cooperative diseases on different network topologies, and with two microscopic realizations, both of which are stochastic versions of a susceptible-infected-removed type model studied by us recently in mean field approximation. There it had been found that cooperativity can lead to first order transitions from spreading to extinction. However, due to the rapid mixing implied by the mean field assumption, first order transitions required nonzero initial densities of sick individuals. For the stochastic model studied here the results depend strongly on the underlying network. First order transitions are found when there are few short but many long loops: (i) No first order transitions exist on trees and on 2-d lattices with local contacts. (ii) They do exist on Erdős-Rényi (ER) networks, on d -dimensional lattices with d ≥4 , and on 2-d lattices with sufficiently long-ranged contacts. (iii) On 3-d lattices with local contacts the results depend on the microscopic details of the implementation. (iv) While single infected seeds can always lead to infinite epidemics on regular lattices, on ER networks one sometimes needs finite initial densities of infected nodes. (v) In all cases the first order transitions are actually "hybrid"; i.e., they display also power law scaling usually associated with second order transitions. On regular lattices, our model can also be interpreted as the growth of an interface due to cooperative attachment of two species of particles. Critically pinned interfaces in this model seem to be in different universality classes than standard critically pinned interfaces in models with forbidden overhangs. Finally, the detailed results mentioned above hold only when both diseases propagate along the same network of links. If they use different links, results can be rather different in detail, but are similar overall.

  9. Phase transitions in cooperative coinfections: Simulation results for networks and lattices.

    PubMed

    Grassberger, Peter; Chen, Li; Ghanbarnejad, Fakhteh; Cai, Weiran

    2016-04-01

    We study the spreading of two mutually cooperative diseases on different network topologies, and with two microscopic realizations, both of which are stochastic versions of a susceptible-infected-removed type model studied by us recently in mean field approximation. There it had been found that cooperativity can lead to first order transitions from spreading to extinction. However, due to the rapid mixing implied by the mean field assumption, first order transitions required nonzero initial densities of sick individuals. For the stochastic model studied here the results depend strongly on the underlying network. First order transitions are found when there are few short but many long loops: (i) No first order transitions exist on trees and on 2-d lattices with local contacts. (ii) They do exist on Erdős-Rényi (ER) networks, on d-dimensional lattices with d≥4, and on 2-d lattices with sufficiently long-ranged contacts. (iii) On 3-d lattices with local contacts the results depend on the microscopic details of the implementation. (iv) While single infected seeds can always lead to infinite epidemics on regular lattices, on ER networks one sometimes needs finite initial densities of infected nodes. (v) In all cases the first order transitions are actually "hybrid"; i.e., they display also power law scaling usually associated with second order transitions. On regular lattices, our model can also be interpreted as the growth of an interface due to cooperative attachment of two species of particles. Critically pinned interfaces in this model seem to be in different universality classes than standard critically pinned interfaces in models with forbidden overhangs. Finally, the detailed results mentioned above hold only when both diseases propagate along the same network of links. If they use different links, results can be rather different in detail, but are similar overall.

  10. Light noble gas dissolution into ring structure-bearing materials and lattice influences on noble gas recycling

    NASA Astrophysics Data System (ADS)

    Jackson, Colin R. M.; Parman, Stephen W.; Kelley, Simon P.; Cooper, Reid F.

    2015-06-01

    Light noble gas (He-Ne-Ar) solubility has been experimentally determined in a range of materials with six-member, tetrahedral ring structures: beryl, cordierite, tourmaline, antigorite, muscovite, F-phlogopite, actinolite, and pargasite. Helium solubility in these materials is relatively high, 4 × 10-10 to 3 × 10-7 mol g-1 bar-1, which is ∼100 to 100,000× greater than He solubility in olivine, pyroxene, or spinel. Helium solubility broadly correlates with the topology of ring structures within different minerals. Distinctive He-Ne-Ar solubility patterns are associated with the different ring structure topologies. Combined, these observations suggest ring structures have a strong influence on noble gas solubility in materials and could facilitate the recycling of noble gases, along with other volatiles (i.e., water, chlorine, and fluorine), into the mantle. Measurements of Ne and Ar solubility in antigorite, however, are highly variable and correlated with each other, suggesting multiple factors contribute the solubility of noble gases in serpentine-rich materials.

  11. A highly optimized vectorized code for Monte Carlo simulations of SU(3) lattice gauge theories

    NASA Technical Reports Server (NTRS)

    Barkai, D.; Moriarty, K. J. M.; Rebbi, C.

    1984-01-01

    New methods are introduced for improving the performance of the vectorized Monte Carlo SU(3) lattice gauge theory algorithm using the CDC CYBER 205. Structure, algorithm and programming considerations are discussed. The performance achieved for a 16(4) lattice on a 2-pipe system may be phrased in terms of the link update time or overall MFLOPS rates. For 32-bit arithmetic, it is 36.3 microsecond/link for 8 hits per iteration (40.9 microsecond for 10 hits) or 101.5 MFLOPS.

  12. Energy Deposition into a Collisional Gas from Optical Lattices Formed in an Optical Cavity (PREPRINT)

    DTIC Science & Technology

    2008-07-02

    pp. 1344-1347 2 Kuga et al., “Novel Optical Trap of Atoms with a Doughnut Beam,” Physical Review Letters 78, (1997), pp. 4713-4716 3 Dotsenko et...other provision of law, no person shall be subject to any penalty for failing to comply with a collection of information if it does not display a ...Technical Paper 3. DATES COVERED (From - To) 4. TITLE AND SUBTITLE 5a. CONTRACT NUMBER Energy Deposition into a Collisional Gas from

  13. Numerical simulation of landfill gas pressure distribution in landfills.

    PubMed

    Xi, Yonghui; Xiong, Hao

    2013-11-01

    Landfill gas emissions are recognized as one of the three major concerns in municipal solid waste landfills. There are many factors that affect the generation of landfill gas when the landfill is capped. In this article, a model has been developed based on the theory of porous media flow. The model could predict the pressure distribution of landfill gas in landfill, coupling the effect of landfill settlement. According to the simulation analysis of landfill, it was found that: (a) the landfill gas pressure would reach a peak after 1.5 years, then begin to decline, and the rate of decay would slow down after 10 years; (b) the influence radius of the gas wells is limited; (c) the peak value of landfill gas pressure is larger, it appears later and the rate of decay is slower when the landfill settlement is considered in the model; (d) the calculation of excess gas pressure in landfill under different negative pressures of the extraction well is compared between this model and another model, and the results show that the relative pressure distribution form and range are almost the same.

  14. Prediction of hydraulic and electrical transport properties of sandstone with multiscale lattice Boltzmann/finite element simulation on microtomographic images

    NASA Astrophysics Data System (ADS)

    Wong, T.; Sun, W.

    2012-12-01

    Microcomputed tomography can be used to characterize the geometry of the pore space of a sedimentary rock, with resolution that is sufficiently refined for the realistic simulation of physical properties based on the 3D image. Significant advances have been made on the characterization of pore size distribution and connectivity, development of techniques such as lattice Boltzmann method to simulate permeability, and its upscaling. Sun, Andrade and Rudnicki (2011) recently introduced a multiscale method that dynamically links these three aspects, which were often treated separately in previous computational schemes. In this study, we improve the efficiency of this multiscale method by introducing a flood-fill algorithm to determine connectivity of the pores, followed by a multiscale lattice Boltzmann/finite element calculation to obtain homogenized effective anisotropic permeability. The improved multiscale method also includes new capacity to consistently determine electrical conductivity and formation factor from CT images. Furthermore, we also introduce a level set based method that transforms pore geometry to finite element mesh and thus enables direct simulation of pore-scale flow with finite element method. When applied to the microCT data acquired by Lindquist et al. (2000) for four Fontainebleau sandstone samples with porosities ranging from 7.5% to 22%, this multiscale method has proved to be computationally efficient and our simulations has provided new insights into the relation among permeability, pore geometry and connectivity.

  15. Hemodynamics and flow-vessel interaction in patient-specific aorta using unified lattice Boltzmann computation and simulation

    NASA Astrophysics Data System (ADS)

    Yu, Huidan (Whitney); Wang, Zhiqiang; Zhao, Ye; Teague, Shawn D.

    2013-11-01

    Patient-specific blood flow simulation is mainly relying on the utilization of commercial software. Geometrical simplification and approximation are usually made thus weaken the capability to aid clinical diagnose and assessment. We develop a unified computing platform to simulate patient-specific hemodynamics and flow-vessel interaction using lattice Boltzmann method (LBM), which tightly integrates anatomical-structure extraction from imaging data and numerical simulation in one computation mesh structure, where the LBM solves level set equation for image segmentation and Navier-Stokes equation for fluid dynamics respectively. The patient-specific vessel geometry, volumetric ratio of solid versus fluid, and the orientation of the boundary obtained with high accuracy seamlessly feed to the numerical simulation needs. In order to better treat the complex geometry, we specifically develop volumetric lattice Boltzmann scheme which strictly satisfies mass conservation when boundary moves. Validation study is on hemodynamics and flow-vessel interaction in healthy and diseased aortas. Flow rate and structure, pressure and vorticity distribution, as well as wall normal and shear stresses, are revealed in both cases.

  16. Off-gas Adsorption Model and Simulation - OSPREY

    SciTech Connect

    Veronica J Rutledge

    2013-10-01

    The absence of industrial scale nuclear fuel reprocessing in the U.S. has precluded the necessary driver for developing the advanced simulation capability now prevalent in so many other countries. Thus, it is essential to model complex series of unit operations to simulate, understand, and predict inherent transient behavior. A capability of accurately simulating the dynamic behavior of advanced fuel cycle separation processes is expected to provide substantial cost savings and many technical benefits. To support this capability, a modeling effort focused on the off-gas treatment system of a used nuclear fuel recycling facility is in progress. The off-gas separation consists of a series of scrubbers and adsorption beds to capture constituents of interest. Dynamic models are being developed to simulate each unit operation involved so each unit operation can be used as a stand-alone model and in series with multiple others. Currently, an adsorption model has been developed within Multi-physics Object Oriented Simulation Environment (MOOSE) developed at the Idaho National Laboratory (INL). Off-gas Separation and REcoverY (OSPREY) models the adsorption of offgas constituents for dispersed plug flow in a packed bed under non-isothermal and non-isobaric conditions. Inputs to the model include gas composition, sorbent and column properties, equilibrium and kinetic data, and inlet conditions. The simulation outputs component concentrations along the column length as a function of time from which breakthrough data can be obtained. The breakthrough data can be used to determine bed capacity, which in turn can be used to size columns. In addition to concentration data, the model predicts temperature along the column length as a function of time and pressure drop along the column length. A description of the OSPREY model, results from krypton adsorption modeling and plans for modeling the behavior of iodine, xenon, and tritium will be discussed.

  17. Regularized lattice Bhatnagar-Gross-Krook model for two- and three-dimensional cavity flow simulations.

    PubMed

    Montessori, A; Falcucci, G; Prestininzi, P; La Rocca, M; Succi, S

    2014-05-01

    We investigate the accuracy and performance of the regularized version of the single-relaxation-time lattice Boltzmann equation for the case of two- and three-dimensional lid-driven cavities. The regularized version is shown to provide a significant gain in stability over the standard single-relaxation time, at a moderate computational overhead.

  18. Process simulation and modeling for gas processing plant

    NASA Astrophysics Data System (ADS)

    Alhameli, Falah Obaid Kenish Mubarak

    Natural gas is one of the major energy sources and its demand is increasing rapidly due to its environmental and economic advantages over other fuels. Gas processing is an essential component of natural gas system. In this work, gas processing plant is introduced with the objective of meeting pipeline gas quality. It consists of separation, sweetening and dehydration units. The separation unit contains phase separators along with stabilizer (conventional distillation column). The sweetening unit is an amine process with MDEA (Methyl DiEthanol Amine) solvent. The dehydration unit is glycol absorption with TEG (TriEthyleneGlycol) solvent. ProMaxRTM 3.2 was used to simulate the plant. Box-Behnken design was applied to build a black-box model using design of experiments (DoE). MinitabRTM 15 was used to generate and analyse the design. The chosen variables for the model were 10. They represent the gas feed conditions and units' parameters. The total runs were 170. They were successfully implemented and analysed. Total energy of the plant and water content for the product gas models were obtained. Case study was conducted to investigate the impact of H2S composition increase in the feed gas. The models were used for the case study with the objective of total energy minimization and constraint of 4 lb/MMscf for water content in the product gas. Lingo 13 was used for the optimization. It was observed that the feed pressure had the highest influence among the other parameters. Finally, some recommendations were pointed out for the future works.

  19. Finite-difference lattice Boltzmann simulation on acoustics-induced particle deposition

    NASA Astrophysics Data System (ADS)

    Fu, Sau-Chung; Yuen, Wai-Tung; Wu, Chili; Chao, Christopher Yu-Hang

    2015-10-01

    Particle manipulation by acoustics has been investigated for many years. By a proper design, particle deposition can be induced by the same principle. The use of acoustics can potentially be developed into an energy-efficient technique for particle removal or filtration system as the pressure drop due to acoustic effects is low and the flow velocity is not necessary to be high. Two nonlinear acoustic effects, acoustic streaming and acoustic radiation pressure, are important. Acoustic streaming introduces vortices and stagnation points on the surface of an air duct and removes the particles by deposition. Acoustic radiation pressure causes particles to form agglomerates and enhances inertial impaction and/or gravitational sedimentation. The objective of this paper is to develop a numerical model to investigate the particle deposition induced by acoustic effects. A three-step approach is adopted and lattice Boltzamnn technique is employed as the numerical method. This is because the lattice Boltzmann equation is hyperbolic and can be solved locally, explicitly, and efficiently on parallel computers. In the first step, the acoustic field and its mean square fluctuation values are calculated. Due to the advantage of the lattice Boltzmann technique, a simple, stable and fast lattice Boltzmann method is proposed and verified. The result of the first step is input into the second step to solve for acoustic streaming. Another finite difference lattice Boltzmann method, which has been validated by a number of flows and benchmark cases in the literature, is used. The third step consists in tracking the particle's motion by a Lagrangian approach where the acoustic radiation pressure is considered. The influence of the acoustics effects on particle deposition is explained. The numerical result matches with an experiment. The model is a useful tool for optimizing the design and helps to further develop the technique.

  20. Atomistic-Scale Simulations of Defect Formation in Graphene under Noble Gas Ion Irradiation.

    PubMed

    Yoon, Kichul; Rahnamoun, Ali; Swett, Jacob L; Iberi, Vighter; Cullen, David A; Vlassiouk, Ivan V; Belianinov, Alex; Jesse, Stephen; Sang, Xiahan; Ovchinnikova, Olga S; Rondinone, Adam J; Unocic, Raymond R; van Duin, Adri C T

    2016-09-27

    Despite the frequent use of noble gas ion irradiation of graphene, the atomistic-scale details, including the effects of dose, energy, and ion bombardment species on defect formation, and the associated dynamic processes involved in the irradiations and subsequent relaxation have not yet been thoroughly studied. Here, we simulated the irradiation of graphene with noble gas ions and the subsequent effects of annealing. Lattice defects, including nanopores, were generated after the annealing of the irradiated graphene, which was the result of structural relaxation that allowed the vacancy-type defects to coalesce into a larger defect. Larger nanopores were generated by irradiation with a series of heavier noble gas ions, due to a larger collision cross section that led to more detrimental effects in the graphene, and by a higher ion dose that increased the chance of displacing the carbon atoms from graphene. Overall trends in the evolution of defects with respect to a dose, as well as the defect characteristics, were in good agreement with experimental results. Additionally, the statistics in the defect types generated by different irradiating ions suggested that the most frequently observed defect types were Stone-Thrower-Wales (STW) defects for He(+) irradiation and monovacancy (MV) defects for all other ion irradiations.

  1. Atomistic-scale simulations of defect formation in graphene under noble gas ion irradiation

    DOE PAGES

    Yoon, Kichul; Rahnamoun, Ali; Swett, Jacob L.; ...

    2016-08-17

    Despite the frequent use of noble gas ion irradiation of graphene, the atomistic-scale details, including the effects of dose, energy, and ion bombardment species on defect formation, and the associated dynamic processes involved in the irradiations and subsequent relaxation have not yet been thoroughly studied. Here, we simulated the irradiation of graphene with noble gas ions and the subsequent effects of annealing. Lattice defects, including nanopores, were generated after the annealing of the irradiated graphene, which was the result of structural relaxation that allowed the vacancy-type defects to coalesce into a larger defect. Larger nanopores were generated by irradiation withmore » a series of heavier noble gas ions, due to a larger collision cross section that led to more detrimental effects in the graphene, and by a higher ion dose that increased the chance of displacing the carbon atoms from graphene. Overall trends in the evolution of defects with respect to a dose, as well as the defect characteristics, were in good agreement with experimental results. In addition, the statistics in the defect types generated by different irradiating ions suggested that the most frequently observed defect types were Stone-Thrower-Wales (STW) defects for He+ irradiation and monovacancy (MV) defects for all other ion irradiations.« less

  2. Atomistic-scale simulations of defect formation in graphene under noble gas ion irradiation

    SciTech Connect

    Yoon, Kichul; Rahnamoun, Ali; Swett, Jacob L.; Iberi, Vighter; Cullen, David A.; Vlassiouk, Ivan V.; Belianinov, Alex; Jesse, Stephen; Sang, Xiahan; Ovchinnikova, Olga S.; Rondinone, Adam Justin; Unocic, Raymond R.; van Duin, Adri C. T.

    2016-08-17

    Despite the frequent use of noble gas ion irradiation of graphene, the atomistic-scale details, including the effects of dose, energy, and ion bombardment species on defect formation, and the associated dynamic processes involved in the irradiations and subsequent relaxation have not yet been thoroughly studied. Here, we simulated the irradiation of graphene with noble gas ions and the subsequent effects of annealing. Lattice defects, including nanopores, were generated after the annealing of the irradiated graphene, which was the result of structural relaxation that allowed the vacancy-type defects to coalesce into a larger defect. Larger nanopores were generated by irradiation with a series of heavier noble gas ions, due to a larger collision cross section that led to more detrimental effects in the graphene, and by a higher ion dose that increased the chance of displacing the carbon atoms from graphene. Overall trends in the evolution of defects with respect to a dose, as well as the defect characteristics, were in good agreement with experimental results. In addition, the statistics in the defect types generated by different irradiating ions suggested that the most frequently observed defect types were Stone-Thrower-Wales (STW) defects for He+ irradiation and monovacancy (MV) defects for all other ion irradiations.

  3. An investigation on the body force modeling in a lattice Boltzmann BGK simulation of generalized Newtonian fluids

    NASA Astrophysics Data System (ADS)

    Farnoush, Somayeh; Manzari, Mehrdad T.

    2014-12-01

    Body force modeling is studied in the Generalized Newtonian (GN) fluid flow simulation using a single relaxation time lattice Boltzmann (LB) method. First, in a shear thickening Poiseuille flow, the necessity for studying body force modeling in the LB method is explained. Then, a parametric unified framework is constructed for the first time which is composed of a parametric LB model and its associated macroscopic dual equations in both steady state and transient simulations. This unified framework is used to compare the macroscopic behavior of different forcing models. Besides, using this unified framework, a new forcing model for steady state simulations is devised. Finally, by solving a number of test cases it is shown that numerical results confirm the theoretical arguments presented in this paper.

  4. A mass-conserving axisymmetric multiphase lattice Boltzmann method and its application in simulation of bubble rising

    NASA Astrophysics Data System (ADS)

    Huang, Haibo; Huang, Jun-Jie; Lu, Xi-Yun

    2014-07-01

    In many lattice Boltzmann studies about bubble rising, mass conservation is not satisfactory and the terminal bubble rising shape or velocity is not so consistent with experimental data as those obtained through other CFD techniques. In this paper, based on the multiphase model (He et al., 1999 [1]), a mass-conserving axisymmetric multiphase lattice Boltzmann model is developed. In the model, a mass correction step and an effective surface tension formula are introduced into the model. We demonstrate how the macroscopic axisymmetric Cahn-Hilliard equation and Navier-Stokes equation are recovered from the lattice Boltzmann equations through Chapman-Enskog expansion. The developed model is applied to simulate the bubble rising in viscous fluid. The mass correction step in our scheme significantly improves the bubble mass conservation. The surface tension calculation successfully predicts the terminal bubble shapes and reproduces the effect of initial bubble shape. The terminal bubble rising velocities are very consistent with experimental and numerical data in the literature. Qualitatively, the wakes behind the bubbles also agree well with experimental data. This model is useful for predicting the axisymmetric two-phase flows.

  5. Surface structure and lattice dynamics of KI(001) studied by high-resolution ion scattering combined with molecular dynamics simulation

    NASA Astrophysics Data System (ADS)

    Okazawa, T.; Nishimura, T.; Kido, Y.

    2002-09-01

    The rumpled surface structure and thermal lattice vibrations of KI(001) were studied by high-resolution medium-energy ion scattering (MEIS) and molecular dynamics (MD) simulation. The relaxation of the interlayer distance between the top and second layer and the rumpling of the top and second layers were measured directly by MEIS with an accuracy of 0.01 Å. From the displaced lattice positions determined above, we derived the dipole moments of the top- and second-layer K+ and I- ions self-consistently using the polalizabilities estimated from the optical refractive index combined with the Clausius-Mossotti relation. The balance between a short-range force and a long-range Coulombic one made it possible to judge the applicability of the short-range pair potentials proposed so far. We also determined the root-mean-square thermal vibration amplitudes of the bulk and top-layer ions together with the correlations between the top- and second-layer ions by means of the ion shadowing effect applied to various kinds of scattering geometries. The results obtained were compared with those calculated from the MD simulations based on a semiclassical model using the dipole moments determined above and a Born-Mayer- or Hellmann-type pair potential. The present results are in overall agreement with the MD simulations employing the pair potential proposed by Catlow et al. [J. Phys. C 10, 1395 (1977)].

  6. Periodic ordering of clusters and stripes in a two-dimensional lattice model. II. Results of Monte Carlo simulation

    NASA Astrophysics Data System (ADS)

    Almarza, N. G.; PÈ©kalski, J.; Ciach, A.

    2014-04-01

    The triangular lattice model with nearest-neighbor attraction and third-neighbor repulsion, introduced by Pȩkalski, Ciach, and Almarza [J. Chem. Phys. 140, 114701 (2014)] is studied by Monte Carlo simulation. Introduction of appropriate order parameters allowed us to construct a phase diagram, where different phases with patterns made of clusters, bubbles or stripes are thermodynamically stable. We observe, in particular, two distinct lamellar phases—the less ordered one with global orientational order and the more ordered one with both orientational and translational order. Our results concern spontaneous pattern formation on solid surfaces, fluid interfaces or membranes that is driven by competing interactions between adsorbing particles or molecules.

  7. MRI velocimetry and lattice-Boltzmann simulations of viscous flow of a Newtonian liquid through a dual porosity fibre array.

    PubMed

    Mantle, M D; Bijeljic, B; Sederman, A J; Gladden, L F

    2001-01-01

    Viscous flow through fibrous porous media has considerable importance in a number of industrial processes including, in particular, resin transfer molding. In this paper magnetic resonance flow imaging techniques are used to visualize flow of a Newtonian liquid through a dual porosity structure. Of particular interest in these studies is the transition in the flow as the liquid moves from the open region into the fiber array. The ability of lattice-Boltzmann simulations to predict the visualized flow fields is presented and discussed.

  8. Stabilizing viscosity contrast effect on miscible displacement in heterogeneous porous media, using lattice Bhatnagar-Gross-Krook simulations

    NASA Astrophysics Data System (ADS)

    Talon, Laurent; Martin, Jérôme; Rakotomalala, Nicole; Salin, Dominique

    2004-12-01

    We analyze the displacement of a viscous fluid by a miscible more viscous one in heterogeneous porous media. We performed lattice Bhatnagar-Gross-Krook simulations, which were previously successfully applied to the study of the dispersion of a passive tracer in a stochastic heterogeneous porous medium. In the present situation, the flow is stable (no viscous fingering) and leads to an overall Gaussian dispersion, the coefficient of which decreases as the viscosity ratio increases. The results are in reasonable agreement with the stochastic approach of Welty and Gelhar.

  9. Lattice Boltzmann simulations of the permeability and capillary adsorption of cement model microstructures

    SciTech Connect

    Zalzale, M.; McDonald, P.J.

    2012-12-15

    The lattice Boltzmann method is used to investigate the permeability of microstructures of cement pastes generated using the numerical models CEMHYD3D (Bentz, 1997) and {mu}IC (Bishnoi and Scrivener, 2009). Results are reported as a function of paste water-to-cement ratio and degree of hydration. The permeability decreases with increasing hydration and decreasing water-to-cement ratio in agreement with experiment. However the permeability is larger than the experimental data recorded using beam bending methods (Vichit-Vadakan and Scherer, 2002). Notwithstanding, the lattice Boltzmann results compare favourably with alternate numerical methods of permeability calculation for cement model microstructures. In addition, we show early results for the liquid/vapour capillary adsorption and desorption isotherms in the same model {mu}IC structures. The broad features of the experimental capillary porosity isotherm are reproduced, although further work is required to adequately parameterise the model.

  10. CFD simulation of gas-jet wiping process

    NASA Astrophysics Data System (ADS)

    Myrillas, K.; Gosset, A.; Rambaud, P.; Buchlin, J. M.

    2009-01-01

    This paper presents a study of the gas-jet wiping process, which is used in coating techniques to control the final coating thickness applied on a substrate. Numerical simulations are performed using the FLUENT commercial software, with the Volume of Fluid (VOF) model coupled with Large Eddy Simulation (LES). The comparison with results from an analytical model, (with and without surface tension), and from dedicated experiments shows good agreement. The realizable k-epsilon turbulence model is used to reduce the computation time, but with no satisfactory agreement compared with LES and experiments.

  11. Improving Gas Storage Development Planning Through Simulation-Optimization

    SciTech Connect

    Johnson, V.M.; Ammer, J.; Trick, M.D.

    2000-07-25

    This is the first of two papers describing the application of simulator-optimization methods to a natural gas storage field development planning problem. The results presented here illustrate the large gains in cost-effectiveness that can be made by employing the reservoir simulator as the foundation for a wide-ranging search for solutions to management problems. The current paper illustrates the application of these techniques given a deterministic view of the reservoir. A companion paper will illustrate adaptations needed to accommodate uncertainties regarding reservoir properties.

  12. Lattice QCD simulations on big cats, sea monsters and clock towers

    NASA Astrophysics Data System (ADS)

    Joó, Bálint; USQCD Collaboration; Hadron Spectrum Collaboration

    2009-07-01

    We present details of lattice QCD computations we are performing on the Cray XT series of computers, from BigBen - an XT3 hosted at the Pittsburgh Supercomputing Center (PSC) - through Jaguar (XT4) and Kraken (XT5) - which are hosted at the National Center for Computational Science (NCCS) and the National Institute of Computational Science (NICS), respectively, at Oak Ridge National Laboratory (ORNL). We discuss algorithmic tuning to make the computation more efficient and present some recent results.

  13. A numerical simulation of flows around a deformable gas bubble

    NASA Astrophysics Data System (ADS)

    Sugano, Minoru; Ishii, Ryuji; Morioka, Shigeki

    1991-12-01

    A numerical simulation of flows around a (deformable) gas bubble rising through an incompressible viscous fluid was carried out on a supercomputer Fujitsu VP2600 at Data Processing Center of Kyoto University. The solution algorithm is a modified Marker And Cell (MAC) method. For the grid generation, an orthogonal mapping proposed by Ryskin and Leal was applied. it is assumed that the shape of the bubble and the flow field are axisymmetric.

  14. Off-gas adsorption model and simulation - OSPREY

    SciTech Connect

    Rutledge, V.J.

    2013-07-01

    A capability of accurately simulating the dynamic behavior of advanced fuel cycle separation processes is expected to provide substantial cost savings and many technical benefits. To support this capability, a modeling effort focused on the off-gas treatment system of a used nuclear fuel recycling facility is in progress. The off-gas separation consists of a series of scrubbers and adsorption beds to capture constituents of interest. Dynamic models are being developed to simulate each unit operation involved so each unit operation can be used as a stand-alone model and in series with multiple others. Currently, an adsorption model has been developed within Multi-physics Object Oriented Simulation Environment (MOOSE) developed at the Idaho National Laboratory (INL). Off-gas Separation and Recovery (OSPREY) models the adsorption of offgas constituents for dispersed plug flow in a packed bed under non-isothermal and non-isobaric conditions. Inputs to the model include gas composition, sorbent and column properties, equilibrium and kinetic data, and inlet conditions. The simulation outputs component concentrations along the column length as a function of time from which breakthrough data can be obtained. The breakthrough data can be used to determine bed capacity, which in turn can be used to size columns. In addition to concentration data, the model predicts temperature along the column length as a function of time and pressure drop along the column length. A description of the OSPREY model, results from krypton adsorption modeling and plans for modeling the behavior of iodine, xenon, and tritium will be discussed. (author)

  15. Simulation in the design of gas pressure control equipment

    NASA Astrophysics Data System (ADS)

    Stoves, D.; Thompson, B.; Graham, P.

    1984-06-01

    To investigate the effects of changes in significant parameters of gas supply network pressure regulating equipment, a regulator model was established. The modeling of a supply network posed particular problems due to the large variation in actual pipework arrangements. Acoustic analysis was used to identify a representative characterization of a network. Use of computer simulation to establish appropriate response criteria and aid the design of a regulator to satisfy these criteria is described.

  16. Hysteresis phenomena of the two dimensional electron gas density in lattice-matched InAlN/GaN heterostructures

    SciTech Connect

    Sang, Ling; Yang, Xuelin Cheng, Jianpeng; Guo, Lei; Hu, Anqi; Xiang, Yong; Yu, Tongjun; Xu, Fujun; Tang, Ning; Jia, Lifang; He, Zhi; Wang, Maojun; Wang, Xinqiang; Shen, Bo; Ge, Weikun

    2015-08-03

    High-temperature transport properties in high-mobility lattice-matched InAlN/GaN heterostructures have been investigated. An interesting hysteresis phenomenon of the two dimensional electron gas (2DEG) density is observed in the temperature-dependent Hall measurements. After high-temperature thermal cycles treatment, the reduction of the 2DEG density is observed, which is more serious in thinner InAlN barrier samples. This reduction can then be recovered by light illumination. We attribute these behaviors to the shallow trap states with energy level above the Fermi level in the GaN buffer layer. The electrons in the 2DEG are thermal-excited when temperature is increased and then trapped by these shallow trap states in the buffer layer, resulting in the reduction and hysteresis phenomenon of their density. Three trap states are observed in the GaN buffer layer and C{sub Ga} may be one of the candidates responsible for the observed behaviors. Our results provide an alternative approach to assess the quality of InAlN/GaN heterostructures for applications in high-temperature electronic devices.

  17. Properties of nanoparticles affecting simulation of fibrous gas filter performance

    NASA Astrophysics Data System (ADS)

    Tronville, Paolo; Rivers, Richard

    2015-05-01

    Computational Fluid Dynamics (CFD) codes allow detailed simulation of the flow of gases through fibrous filter media. When the pattern of gas flow between fibers has been established, simulated particles of any desired size can be “injected” into the entering gas stream, and their paths under the influence of aerodynamic drag, Brownian motion and electrostatic forces tracked. Particles either collide with a fiber, or pass through the entire filter medium. They may bounce off the fiber surface, or adhere firmly to the surface or to particles previously captured. Simulated injection of many particles at random locations in the entering stream allows the average probability of capture to be calculated. Many particle properties must be available as parameters for the equations defining the forces on particles in the gas stream, at the moment of contact with a fiber, and after contact. Accurate values for all properties are needed, not only for predicting particle capture in actual service, but also to validate models for media geometries and computational procedures used in CFD. We present a survey of existing literature on the properties influencing nanoparticle dynamics and adhesion.

  18. Gas permeability and flow characterization of simulated lunar regolith

    NASA Astrophysics Data System (ADS)

    Toutanji, Houssam; Goff, Christopher M.; Ethridge, Edwin; Stokes, Eric

    2012-04-01

    Recent discoveries of water ice trapped within lunar topsoil (regolith) have placed a new emphasis on the recovery and utilization of water for future space exploration. Upon heating the lunar ice to sublimation, the resulting water vapor could theoretically transmit through the lunar regolith, to be captured on the surface. As the permeability of lunar regolith is essential to this process, this paper seeks to experimentally determine the permeability and flow characteristics of various gas species through simulated lunar regolith (SLR). Two different types of SLR were compacted and placed into the permeability setup to measure the flow-rate of transmitted gas through the sample. Darcy's permeability constant was calculated for each sample and gas combination, and flow characteristics were determined from the results. The results show that Darcy's permeability constant varies with SLR compaction density, and identified no major difference in permeable flow between the several tested gas species. Between the two tested SLR types, JSC-1A was shown to be more permeable than NU-LHT under similar conditions. In addition, a transition zone was identified in the flow when the gas pressure differential across the sample was less than ˜40 kPa.

  19. Lattice Boltzmann simulations of the bead-spring microswimmer with a responsive stroke-from an individual to swarms.

    PubMed

    Pickl, Kristina; Pande, Jayant; Köstler, Harald; Rüde, Ulrich; Smith, Ana-Sunčana

    2017-03-29

    Propulsion at low Reynolds numbers is often studied by defining artificial microswimmers which exhibit a particular stroke. The disadvantage of such an approach is that the stroke does not adjust to the environment, in particular the fluid flow, which can diminish the effect of hydrodynamic interactions. To overcome this limitation, we simulate a microswimmer consisting of three beads connected by springs and dampers, using the self-developed waLBerla and [Formula: see text] framework based on the lattice Boltzmann method and the discrete element method. In our approach, the swimming stroke of a swimmer emerges as a balance of the drag, the driving and the elastic internal forces. We validate the simulations by comparing the obtained swimming velocity to the velocity found analytically using a perturbative method where the bead oscillations are taken to be small. Including higher-order terms in the hydrodynamic interactions between the beads improves the agreement to the simulations in parts of the parameter space. Encouraged by the agreement between the theory and the simulations and aided by the massively parallel capabilities of the waLBerla-[Formula: see text] framework, we simulate more than ten thousand such swimmers together, thus presenting the first fully resolved simulations of large swarms with active responsive components.

  20. Lattice Boltzmann simulations of the bead-spring microswimmer with a responsive stroke—from an individual to swarms

    NASA Astrophysics Data System (ADS)

    Pickl, Kristina; Pande, Jayant; Köstler, Harald; Rüde, Ulrich; Smith, Ana-Sunčana

    2017-03-01

    Propulsion at low Reynolds numbers is often studied by defining artificial microswimmers which exhibit a particular stroke. The disadvantage of such an approach is that the stroke does not adjust to the environment, in particular the fluid flow, which can diminish the effect of hydrodynamic interactions. To overcome this limitation, we simulate a microswimmer consisting of three beads connected by springs and dampers, using the self-developed waLBerla and pe framework based on the lattice Boltzmann method and the discrete element method. In our approach, the swimming stroke of a swimmer emerges as a balance of the drag, the driving and the elastic internal forces. We validate the simulations by comparing the obtained swimming velocity to the velocity found analytically using a perturbative method where the bead oscillations are taken to be small. Including higher-order terms in the hydrodynamic interactions between the beads improves the agreement to the simulations in parts of the parameter space. Encouraged by the agreement between the theory and the simulations and aided by the massively parallel capabilities of the waLBerla-pe framework, we simulate more than ten thousand such swimmers together, thus presenting the first fully resolved simulations of large swarms with active responsive components.

  1. Massive Halos in Millennium Gas Simulations: Multivariate Scaling Relations

    NASA Astrophysics Data System (ADS)

    Stanek, R.; Rasia, E.; Evrard, A. E.; Pearce, F.; Gazzola, L.

    2010-06-01

    The joint likelihood of observable cluster signals reflects the astrophysical evolution of the coupled baryonic and dark matter components in massive halos, and its knowledge will enhance cosmological parameter constraints in the coming era of large, multiwavelength cluster surveys. We present a computational study of intrinsic covariance in cluster properties using halo populations derived from Millennium Gas Simulations (MGS). The MGS are re-simulations of the original 500 h -1 Mpc Millennium Simulation performed with gas dynamics under two different physical treatments: shock heating driven by gravity only (GO) and a second treatment with cooling and preheating (PH). We examine relationships among structural properties and observable X-ray and Sunyaev-Zel'dovich (SZ) signals for samples of thousands of halos with M 200 >= 5 × 1013 h -1 M sun and z < 2. While the X-ray scaling behavior of PH model halos at low redshift offers a good match to local clusters, the model exhibits non-standard features testable with larger surveys, including weakly running slopes in hot gas observable-mass relations and ~10% departures from self-similar redshift evolution for 1014 h -1 M sun halos at redshift z ~ 1. We find that the form of the joint likelihood of signal pairs is generally well described by a multivariate, log-normal distribution, especially in the PH case which exhibits less halo substructure than the GO model. At fixed mass and epoch, joint deviations of signal pairs display mainly positive correlations, especially the thermal SZ effect paired with either hot gas fraction (r = 0.88/0.69 for PH/GO at z = 0) or X-ray temperature (r = 0.62/0.83). The levels of variance in X-ray luminosity, temperature, and gas mass fraction are sensitive to the physical treatment, but offsetting shifts in the latter two measures maintain a fixed 12% scatter in the integrated SZ signal under both gas treatments. We discuss halo mass selection by signal pairs, and find a minimum mass

  2. Solutions for correlations along the coexistence curve and at the critical point of a kagomé lattice gas with three-particle interactions

    NASA Astrophysics Data System (ADS)

    Barry, J. H.; Muttalib, K. A.; Tanaka, T.

    2008-01-01

    We consider a two-dimensional (d=2) kagomé lattice gas model with attractive three-particle interactions around each triangular face of the kagomé lattice. Exact solutions are obtained for multiparticle correlations along the liquid and vapor branches of the coexistence curve and at criticality. The correlation solutions are also determined along the continuation of the curvilinear diameter of the coexistence region into the disordered fluid region. The method generates a linear algebraic system of correlation identities with coefficients dependent only upon the interaction parameter. Using a priori knowledge of pertinent solutions for the density and elementary triplet correlation, one finds a closed and linearly independent set of correlation identities defined upon a spatially compact nine-site cluster of the kagomé lattice. Resulting exact solution curves of the correlations are plotted and discussed as functions of the temperature and are compared with corresponding results in a traditional kagomé lattice gas having nearest-neighbor pair interactions. An example of application for the multiparticle correlations is demonstrated in cavitation theory.

  3. Simulation of Sound Waves Using the Lattice Boltzmann Method for Fluid Flow: Benchmark Cases for Outdoor Sound Propagation

    PubMed Central

    Salomons, Erik M.; Lohman, Walter J. A.; Zhou, Han

    2016-01-01

    Propagation of sound waves in air can be considered as a special case of fluid dynamics. Consequently, the lattice Boltzmann method (LBM) for fluid flow can be used for simulating sound propagation. In this article application of the LBM to sound propagation is illustrated for various cases: free-field propagation, propagation over porous and non-porous ground, propagation over a noise barrier, and propagation in an atmosphere with wind. LBM results are compared with solutions of the equations of acoustics. It is found that the LBM works well for sound waves, but dissipation of sound waves with the LBM is generally much larger than real dissipation of sound waves in air. To circumvent this problem it is proposed here to use the LBM for assessing the excess sound level, i.e. the difference between the sound level and the free-field sound level. The effect of dissipation on the excess sound level is much smaller than the effect on the sound level, so the LBM can be used to estimate the excess sound level for a non-dissipative atmosphere, which is a useful quantity in atmospheric acoustics. To reduce dissipation in an LBM simulation two approaches are considered: i) reduction of the kinematic viscosity and ii) reduction of the lattice spacing. PMID:26789631

  4. Lattice Boltzmann simulation of self-driven bubble transport in a micro-channel with a virtual check valve

    NASA Astrophysics Data System (ADS)

    Chen, Rou; Diao, Wei; Cheng, Yongguang; Zhu, Likun; Yu, Huidan (Whitney)

    2014-11-01

    An innovative self-circulation, self-regulation mechanism has recently been proposed to experimentally generate gaseous species from liquid reactants with little or zero parasitic power consumption. When a bubble grows at a location close to a virtual check valve, expansion of the left meniscus of the bubble is hindered due to its capability to provide a higher capillary pressure than the right meniscus does. We perform numerical simulation of bubble transport in a channel with a virtual check valve using lattice Boltzmann method to provide benchmarks for the experiments. A stable discretized lattice Boltzmann equation is employed to simulate incompressible bubble-liquid flows with density ratio above 1000. Polynomial wall free energy boundary condition is introduced and examined for static cases with a bubble sitting on solid surfaces for a triple contact among bubble, liquid, and solid surface. In this work, we focus on the effects of channel ratio between with and without check valve on the dynamics of bubble-driven liquid circulation. This work is supported by NSF Collabrotive Research (1264739).

  5. Simulation of Sound Waves Using the Lattice Boltzmann Method for Fluid Flow: Benchmark Cases for Outdoor Sound Propagation.

    PubMed

    Salomons, Erik M; Lohman, Walter J A; Zhou, Han

    2016-01-01

    Propagation of sound waves in air can be considered as a special case of fluid dynamics. Consequently, the lattice Boltzmann method (LBM) for fluid flow can be used for simulating sound propagation. In this article application of the LBM to sound propagation is illustrated for various cases: free-field propagation, propagation over porous and non-porous ground, propagation over a noise barrier, and propagation in an atmosphere with wind. LBM results are compared with solutions of the equations of acoustics. It is found that the LBM works well for sound waves, but dissipation of sound waves with the LBM is generally much larger than real dissipation of sound waves in air. To circumvent this problem it is proposed here to use the LBM for assessing the excess sound level, i.e. the difference between the sound level and the free-field sound level. The effect of dissipation on the excess sound level is much smaller than the effect on the sound level, so the LBM can be used to estimate the excess sound level for a non-dissipative atmosphere, which is a useful quantity in atmospheric acoustics. To reduce dissipation in an LBM simulation two approaches are considered: i) reduction of the kinematic viscosity and ii) reduction of the lattice spacing.

  6. Lattice Boltzmann simulation of solute transport in heterogeneous porous media with conduits to estimate macroscopic continuous time random walk model parameters

    SciTech Connect

    Anwar, S.; Cortis, A.; Sukop, M.

    2008-10-20

    Lattice Boltzmann models simulate solute transport in porous media traversed by conduits. Resulting solute breakthrough curves are fitted with Continuous Time Random Walk models. Porous media are simulated by damping flow inertia and, when the damping is large enough, a Darcy's Law solution instead of the Navier-Stokes solution normally provided by the lattice Boltzmann model is obtained. Anisotropic dispersion is incorporated using a direction-dependent relaxation time. Our particular interest is to simulate transport processes outside the applicability of the standard Advection-Dispersion Equation (ADE) including eddy mixing in conduits. The ADE fails to adequately fit any of these breakthrough curves.

  7. Simulation of natural gas production from submarine gas hydrate deposits combined with carbon dioxide storage

    NASA Astrophysics Data System (ADS)

    Janicki, Georg; Schlüter, Stefan; Hennig, Torsten; Deerberg, Görge

    2013-04-01

    The recovery of methane from gas hydrate layers that have been detected in several submarine sediments and permafrost regions around the world so far is considered to be a promising measure to overcome future shortages in natural gas as fuel or raw material for chemical syntheses. Being aware that natural gas resources that can be exploited with conventional technologies are limited, research is going on to open up new sources and develop technologies to produce methane and other energy carriers. Thus various research programs have started since the early 1990s in Japan, USA, Canada, South Korea, India, China and Germany to investigate hydrate deposits and develop technologies to destabilize the hydrates and obtain the pure gas. In recent years, intensive research has focussed on the capture and storage of carbon dioxide from combustion processes to reduce climate change. While different natural or manmade reservoirs like deep aquifers, exhausted oil and gas deposits or other geological formations are considered to store gaseous or liquid carbon dioxide, the storage of carbon dioxide as hydrate in former methane hydrate fields is another promising alternative. Due to beneficial stability conditions, methane recovery may be well combined with CO2 storage in form of hydrates. This has been shown in several laboratory tests and simulations - technical field tests are still in preparation. Within the scope of the German research project »SUGAR«, different technological approaches are evaluated and compared by means of dynamic system simulations and analysis. Detailed mathematical models for the most relevant chemical and physical effects are developed. The basic mechanisms of gas hydrate formation/dissociation and heat and mass transport in porous media are considered and implemented into simulation programs like CMG STARS and COMSOL Multiphysics. New simulations based on field data have been carried out. The studies focus on the evaluation of the gas production

  8. CLASSICAL AREAS OF PHENOMENOLOGY: Lattice Boltzmann simulation of behaviour of particles moving in blood vessels under the rolling massage

    NASA Astrophysics Data System (ADS)

    Yi, Hou-Hui; Yang, Xiao-Feng; Wang, Cai-Feng; Li, Hua-Bing

    2009-07-01

    The rolling massage is one of the most important manipulations in Chinese massage, which is expected to eliminate many diseases. Here, the effect of the rolling massage on a pair of particles moving in blood vessels under rolling massage manipulation is studied by the lattice Boltzmann simulation. The simulated results show that the motion of each particle is considerably modified by the rolling massage, and it depends on the relative rolling velocity, the rolling depth, and the distance between particle position and rolling position. Both particles' translational average velocities increase almost linearly as the rolling velocity increases, and obey the same law. The increment of the average relative angular velocity for the leading particle is smaller than that of the trailing one. The result is helpful for understanding the mechanism of the massage and to further develop the rolling techniques.

  9. Lattice Boltzmann simulation of flows in bifurcate channel at rotating inflow boundary conditions and resulted different outflow fluxes

    NASA Astrophysics Data System (ADS)

    Cai, Qing-Dong

    2011-08-01

    The Lattice Boltzmann method (LBM) is used to simulate the flow field in a bifurcate channel which is a simplified model of the draft tube of hydraulic turbine machine. According to the simulation results, some qualitative conclusions can be deduced. The reason of uneven flux in different branches of draft tube is given. Not only the vortex rope itself, but also the attenuation of the rotation strength is important in bringing on the uneven flux. The later leads to adverse pressure gradient, and changes the velocity profile. If the outlet contains more than one exit, the one that contains the vortex rope will lose flux because of this adverse pressure gradient. Several possible methods can be used to minimize the adverse pressure gradient domain in order to improve the efficiency of turbine machine.

  10. Fast Simulations of Gas Sloshing and Cold Front Formation

    NASA Technical Reports Server (NTRS)

    Roediger, E.; ZuHone, J. A.

    2012-01-01

    We present a simplified and fast method for simulating minor mergers between galaxy clusters. Instead of following the evolution of the dark matter halos directly by the N-body method, we employ a rigid potential approximation for both clusters. The simulations are run in the rest frame of the more massive cluster and account for the resulting inertial accelerations in an optimised way. We test the reliability of this method for studies of minor merger induced gas sloshing by performing a one-to-one comparison between our simulations and hydro+N-body ones. We find that the rigid potential approximation reproduces the sloshing-related features well except for two artifacts: the temperature just outside the cold fronts is slightly over-predicted, and the outward motion of the cold fronts is delayed by typically 200 Myr. We discuss reasons for both artifacts.

  11. Fast Simulations of Gas Sloshing and Cold Front Formation

    NASA Technical Reports Server (NTRS)

    Roediger, E.; ZuHone, J. A.

    2011-01-01

    We present a simplified and fast method for simulating minor mergers between galaxy clusters. Instead of following the evolution of the dark matter halos directly by the N-body method, we employ a rigid potential approximation for both clusters. The simulations are run in the rest frame of the more massive cluster and account for the resulting inertial accelerations in an optimised way. We test the reliability of this method for studies of minor merger induced gas sloshing by performing a one-to-one comparison between our simulations and hydro+N-body ones. We find that the rigid potential approximation reproduces the sloshing-related features well except for two artefacts: the temperature just outside the cold fronts is slightly over-predicted, and the outward motion of the cold fronts is delayed by typically 200 Myr. We discuss reasons for both artefacts.

  12. Pore-scale simulation of liquid CO2 displacement of water using a two-phase lattice Boltzmann model

    SciTech Connect

    Liu, Haihu; Valocchi, Albert J.; Werth, Charles J.; Kang, Oinjun; Oostrom, Martinus

    2014-11-01

    A lattice Boltzmann color-fluid model, which was recently proposed by Liu et al. [H. Liu, A.J. Valocchi, and Q. Kang. Three-dimensional lattice Boltzmann model for immiscible two-phase flow simulations. Phys. Rev. E, 85:046309, 2012.] based on a concept of continuum surface force, is improved to simulate immiscible two-phase flows in porous media. The new improvements allow the model to account for different kinematic viscosities of both fluids and to model fluid-solid interactions. The capability and accuracy of this model is first validated by two benchmark tests: a layered two-phase flow with a viscosity ratio, and a dynamic capillary intrusion. This model is then used to simulate liquid CO2 (LCO2) displacing water in a dual-permeability pore network. The extent and behavior of LCO2 preferential flow (i.e., fingering) is found to depend on the capillary number (Ca), and three different displacement patterns observed in previous micromodel experiments are reproduced. The predicted variation of LCO2 saturation with Ca, as well as variation of specific interfacial length with LCO2 saturation, are both in good agreement with the experimental observations. To understand the effect of heterogeneity on pore-scale displacement, we also simulate LCO2 displacing water in a randomly heterogeneous pore network, which has the same size and porosity as the dual-permeability pore network. In comparison to the dual-permeability case, the transition from capillary fingering to viscous fingering occurs at a higher Ca, and LCO2 saturation is higher at low Ca but lower at high Ca. In either pore network, the LCO2-water specific interfacial length is found to obey a power-law dependence on LCO2 saturation.

  13. Solvation dynamics in a Brownian dipolar lattice. Comparison between computer simulation and various molecular theories of solvation dynamics

    NASA Astrophysics Data System (ADS)

    Komath, Sneha Sudha; Bagchi, Biman

    1993-06-01

    Several recent theoretical and computer simulation studies have considered solvation dynamics in a Brownian dipolar lattice which provides a simple model solvent for which detailed calculations can be carried out. In this article a fully microscopic calculation of the solvation dynamics of an ion in a Brownian dipolar lattice is presented. The calculation is based on the non-Markovian molecular hydrodynamic theory developed recently. The main assumption of the present calculation is that the two-particle orientational correlation functions of the solid can be replaced by those of the liquid state. It is shown that such a calculation provides an excellent agreement with the computer simulation results. More importantly, the present calculations clearly demonstrate that the frequency-dependent dielectric friction plays an important role in the long time decay of the solvation time correlation function. We also find that the present calculation provides somewhat better agreement than either the dynamic mean spherical approximation (DMSA) or the Fried-Mukamel theory which use the simulated frequency-dependent dielectric function. It is found that the dissipative kernels used in the molecular hydrodynamic approach and in the Fried-Mukamel theory are vastly different, especially at short times. However, in spite of this disagreement, the two theories still lead to comparable results in good agreement with computer simulation, which suggests that even a semiquantitatively accurate dissipative kernel may be sufficient to obtain a reliable solvation time correlation function. A new wave vector and frequency-dependent dissipative kernel (or memory function) is proposed which correctly goes over to the appropriate expressions in both the single particle and the collective limits. This form is expected to lead to better results than all the existing descriptions.

  14. Volumetric Lattice Boltzmann Simulation for Fluid dynamics and Turbulence in Practical Syringes

    NASA Astrophysics Data System (ADS)

    Lima, Everton; Deep, Debanjan; Yu, Huidan (Whitney)

    2012-11-01

    We conduct numerical experiments to study fluid dynamics and turbulence in syringes using volumetric lattice Boltzmann method (VLBM) that is developed for dealing with arbitrary moving boundaries. Several common used medical syringes are used to predict the efficiency and safety of syringes experiencing low flow infusion rates. It is found that smaller size syringes reach a steady flow rate much sooner than larger ones, which are in quantitative agreement with experimental results. The relation between the syringe size and its steady flow rate is revealed. At low flow rates, corner vortices are observed. We explore conditions that lead to turbulent flow aiming to aid safer syringe application in nursing practices.

  15. Cold-atom quantum simulator for SU(2) Yang-Mills lattice gauge theory.

    PubMed

    Zohar, Erez; Cirac, J Ignacio; Reznik, Benni

    2013-03-22

    Non-Abelian gauge theories play an important role in the standard model of particle physics, and unfold a partially unexplored world of exciting physical phenomena. In this Letter, we suggest a realization of a non-Abelian lattice gauge theory-SU(2) Yang-Mills in (1 + 1) dimensions, using ultracold atoms. Remarkably, and in contrast to previous proposals, in our model gauge invariance is a direct consequence of angular momentum conservation and thus is fundamental and robust. Our proposal may serve as well as a starting point for higher-dimensional realizations.

  16. Two critical issues in Langevin simulation of gas flows

    SciTech Connect

    Zhang, Jun; Fan, Jing

    2014-12-09

    A stochastic algorithm based on the Langevin equation has been recently proposed to simulate rarefied gas flows. Compared with the direct simulation Monte Carlo (DSMC) method, the Langevin method is more efficient in simulating small Knudsen number flows. While it is well-known that the cell sizes and time steps should be smaller than the mean free path and the mean collision time, respectively, in DSMC simulations, the Langevin equation uses a drift term and a diffusion term to describe molecule movements, so no direct molecular collisions have to be modeled. This enables the Langevin simulation to proceed with a much larger time step than that in the DSMC method. Two critical issues in Langevin simulation are addressed in this paper. The first issue is how to reproduce the transport properties as that described by kinetic theory. Transport coefficients predicted by Langevin equation are obtained by using Green-Kubo formulae. The second issue is numerical scheme with boundary conditions. We present two schemes corresponding to small time step and large time step, respectively. For small time step, the scheme is similar to DSMC method as the update of positions and velocities are uncoupled; for large time step, we present an analytical solution of the hitting time, which is the crucial factor for accurate simulation. Velocity-Couette flow, thermal-Couette flow, Rayleigh-Bénard flow and wall-confined problem are simulated by using these two schemes. Our study shows that Langevin simulation is a promising tool to investigate small Knudsen number flows.

  17. Multiple-relaxation-time color-gradient lattice Boltzmann model for simulating two-phase flows with high density ratio

    NASA Astrophysics Data System (ADS)

    Ba, Yan; Liu, Haihu; Li, Qing; Kang, Qinjun; Sun, Jinju

    2016-08-01

    In this paper we propose a color-gradient lattice Boltzmann (LB) model for simulating two-phase flows with high density ratio and high Reynolds number. The model applies a multirelaxation-time (MRT) collision operator to enhance the stability of the simulation. A source term, which is derived by the Chapman-Enskog analysis, is added into the MRT LB equation so that the Navier-Stokes equations can be exactly recovered. Also, a form of the equilibrium density distribution function is used to simplify the source term. To validate the proposed model, steady flows of a static droplet and the layered channel flow are first simulated with density ratios up to 1000. Small values of spurious velocities and interfacial tension errors are found in the static droplet test, and improved profiles of velocity are obtained by the present model in simulating channel flows. Then, two cases of unsteady flows, Rayleigh-Taylor instability and droplet splashing on a thin film, are simulated. In the former case, the density ratio of 3 and Reynolds numbers of 256 and 2048 are considered. The interface shapes and spike and bubble positions are in good agreement with the results of previous studies. In the latter case, the droplet spreading radius is found to obey the power law proposed in previous studies for the density ratio of 100 and Reynolds number up to 500.

  18. Superfluidity and solid order in a two-component Bose gas with dipolar interactions in an optical lattice

    NASA Astrophysics Data System (ADS)

    Kuno, Yoshihito; Suzuki, Keita; Ichinose, Ikuo

    2014-12-01

    In this paper, we study an extended bosonic t-J model in an optical lattice, which describes two-component hard-core bosons with nearest-neighbor pseudospin interactions and, also, inter- and intraspecies dipole-dipole interactions. In particular, we focus on the case in which two-component hard-core bosons have antiparallel polarized dipoles with each other. The global phase diagram is studied by means of the Gutzwiller variational method and also quantum Monte Carlo (QMC) simulations. Both calculations show that a striped solid order, besides a checkerboard one, appears as a result of the dipole-dipole interactions. By QMC, we find that two kinds of supersolids (SSs) form, i.e., checkerboard SS and striped SS, and we also verify the existence of an exotic phase between the striped solid and the checkerboard SS. Finally, by QMC, we study the t-J-like model, which was recently realized experimentally by A. de Paz et al. [Phys. Rev. Lett. 111, 185305 (2013), 10.1103/PhysRevLett.111.185305].

  19. GAS-PASS/H : a simulation code for gas reactor plant systems.

    SciTech Connect

    Vilim, R. B.; Mertyurek, U.; Cahalan, J. E.; Nuclear Engineering Division; Texas A&M Univ.

    2004-01-01

    A simulation code for gas reactor plant systems has been developed. The code is intended for use in safety analysis and control studies for Generation-IV reactor concepts. We developed it anticipating an immediate application to direct cycle gas reactors. By programming in flexibility as to how components can be configured, we believe the code can be adapted for the indirect-cycle gas reactors relatively easy. The use of modular components and a general purpose equation solver allows for this. There are several capabilities that are included for investigating issues associated with direct cycle gas reactors. Issues include the safety characteristics of single shaft plants during coastdown and transition to shutdown heat removal following unprotected accidents, including depressurization, and the need for safety grade control systems. Basic components provided include turbine, compressor, recuperator, cooler, bypass valve, leak, accumulator, containment, and flow junction. The code permits a more rapid assessment of design concepts than is achievable using RELAP. RELAP requires detail beyond what is necessary at the design scoping stage. This increases the time to assemble an input deck and tends to make the code slower running. The core neutronics and decay heat models of GAS-PASS/H are taken from the liquid-metal version of MINISAS. The ex-reactor component models were developed from first principles. The network-based method for assembling component models into a system uses a general nonlinear solver to find the solution to the steady-state equations. The transient time-differenced equations are solved implicitly using the same solver. A direct cycle gas reactor is modeled and a loss of generator load transient is simulated for this reactor. While normally the reactor is scrammed, the plant safety case will require analysis of this event with failure of various safety systems. Therefore, we simulated the loss of load transient with a combined failure of the

  20. On the dynamics of a tandem of asynchronous flapping wings: Lattice Boltzmann-immersed boundary simulations

    NASA Astrophysics Data System (ADS)

    De Rosis, Alessandro

    2014-09-01

    In this paper, the flight performance of a tandem of symmetric flapping wings immersed in a viscous fluid is investigated. A harmonic motion is imposed to the wings which can travel only in the vertical direction. Specifically, the attention focuses on the role of the initial phase difference. The fluid domain is modeled through the lattice Boltzmann method. In order to account for the presence of the wings immersed in the lattice fluid background, the immersed boundary method is adopted. Once fluid forces acting upon the wings are computed, their position is updated by solving the equation of solid motion by the time discontinuous Galerkin method according to a strategy already validated by the author. A wide numerical campaign is carried out by varying the initial phase difference. Moreover, scenarios accounting for the presence of a lateral wind gust are shown. The flight conditions and performance are discussed for a wide set of configurations and compared with an in-sync configuration, showing that the wind gust reduces the performance in certain scenarios.

  1. Computational performance of SequenceL coding of the lattice Boltzmann method for multi-particle flow simulations

    NASA Astrophysics Data System (ADS)

    Başağaoğlu, Hakan; Blount, Justin; Blount, Jarred; Nelson, Bryant; Succi, Sauro; Westhart, Phil M.; Harwell, John R.

    2017-04-01

    This paper reports, for the first time, the computational performance of SequenceL for mesoscale simulations of large numbers of particles in a microfluidic device via the lattice-Boltzmann method. The performance of SequenceL simulations was assessed against the optimized serial and parallelized (via OpenMP directives) FORTRAN90 simulations. At present, OpenMP directives were not included in inter-particle and particle-wall repulsive (steric) interaction calculations due to difficulties that arose from inter-iteration dependencies between consecutive iterations of the do-loops. SequenceL simulations, on the other hand, relied on built-in automatic parallelism. Under these conditions, numerical simulations revealed that the parallelized FORTRAN90 outran the performance of SequenceL by a factor of 2.5 or more when the number of particles was 100 or less. SequenceL, however, outran the performance of the parallelized FORTRAN90 by a factor of 1.3 when the number of particles was 300. Our results show that when the number of particles increased by 30-fold, the computational time of SequenceL simulations increased linearly by a factor of 1.5, as compared to a 3.2-fold increase in serial and a 7.7-fold increase in parallelized FORTRAN90 simulations. Considering SequenceL's efficient built-in parallelism that led to a relatively small increase in computational time with increased number of particles, it could be a promising programming language for computationally-efficient mesoscale simulations of large numbers of particles in microfluidic experiments.

  2. Choice of boundary condition for lattice-Boltzmann simulation of moderate-Reynolds-number flow in complex domains.

    PubMed

    Nash, Rupert W; Carver, Hywel B; Bernabeu, Miguel O; Hetherington, James; Groen, Derek; Krüger, Timm; Coveney, Peter V

    2014-02-01

    Modeling blood flow in larger vessels using lattice-Boltzmann methods comes with a challenging set of constraints: a complex geometry with walls and inlets and outlets at arbitrary orientations with respect to the lattice, intermediate Reynolds (Re) number, and unsteady flow. Simple bounce-back is one of the most commonly used, simplest, and most computationally efficient boundary conditions, but many others have been proposed. We implement three other methods applicable to complex geometries [Guo, Zheng, and Shi, Phys. Fluids 14, 2007 (2002); Bouzidi, Firdaouss, and Lallemand, Phys. Fluids 13, 3452 (2001); Junk and Yang, Phys. Rev. E 72, 066701 (2005)] in our open-source application hemelb. We use these to simulate Poiseuille and Womersley flows in a cylindrical pipe with an arbitrary orientation at physiologically relevant Re number (1-300) and Womersley (4-12) numbers and steady flow in a curved pipe at relevant Dean number (100-200) and compare the accuracy to analytical solutions. We find that both the Bouzidi-Firdaouss-Lallemand (BFL) and Guo-Zheng-Shi (GZS) methods give second-order convergence in space while simple bounce-back degrades to first order. The BFL method appears to perform better than GZS in unsteady flows and is significantly less computationally expensive. The Junk-Yang method shows poor stability at larger Re number and so cannot be recommended here. The choice of collision operator (lattice Bhatnagar-Gross-Krook vs multiple relaxation time) and velocity set (D3Q15 vs D3Q19 vs D3Q27) does not significantly affect the accuracy in the problems studied.

  3. Evaluation of dense-gas simulation models. Final report

    SciTech Connect

    Zapert, J.G.; Londergan, R.J.; Thistle, H.

    1991-05-01

    The report describes the approach and presents the results of an evaluation study of seven dense gas simulation models using data from three experimental programs. The models evaluated are two in the public domain (DEGADIS and SLAB) and five that are proprietary (AIRTOX, CHARM, FOCUS, SAFEMODE, and TRACE). The data bases used in the evaluation are the Desert Tortoise Pressurized Ammonia Releases, Burro Liquefied Natural Gas Spill Tests and the Goldfish Anhydrous Hydroflouric Acid Spill Experiments. A uniform set of performance statistics are calculated and tabulated to compare maximum observed concentrations and cloud half-width to those predicted by each model. None of the models demonstrated good performance consistently for all three experimental programs.

  4. Object-oriented approach for gas turbine engine simulation

    NASA Technical Reports Server (NTRS)

    Curlett, Brian P.; Felder, James L.

    1995-01-01

    An object-oriented gas turbine engine simulation program was developed. This program is a prototype for a more complete, commercial grade engine performance program now being proposed as part of the Numerical Propulsion System Simulator (NPSS). This report discusses architectural issues of this complex software system and the lessons learned from developing the prototype code. The prototype code is a fully functional, general purpose engine simulation program, however, only the component models necessary to model a transient compressor test rig have been written. The production system will be capable of steady state and transient modeling of almost any turbine engine configuration. Chief among the architectural considerations for this code was the framework in which the various software modules will interact. These modules include the equation solver, simulation code, data model, event handler, and user interface. Also documented in this report is the component based design of the simulation module and the inter-component communication paradigm. Object class hierarchies for some of the code modules are given.

  5. Coupled LBM-DEM Three-phase Simulation on Gas Flux Seeping from Marine Sediment

    NASA Astrophysics Data System (ADS)

    Kano, Y.; Sato, T.

    2014-12-01

    One of the main issues of the geological storage of CO2 under the seabed is a risk of CO2 leakage. Once CO2seeps into the ocean, it rises in water column dissolving into seawater, which results in the acidification of seawater and/or returning to the air. Its behaviour significantly depends on flow rate and bubble size (Kano et al., 2009; Dewar et al., 2013). As for porous media, bubble size is generally predicted through simple force balance based on flow rate, surface tension and channel size which is estimated by porosity and grain size. However, in shallow marine sediments, grains could be mobilised and displaced by buoyant gas flow, which causes distinctive phenomena such as blow-out or formation of gas flow conduit. As a result, effective gas flux into seawater can be intermissive, and/or concentrated in narrow area (QICS, 2012; Kawada, 2013). Bubble size is also affected by these phenomena. To predict effective gas flux and bubble size into seawater, three-phase behaviour of gas-water-sediment grains should be revealed. In this presentation, we will report the results of gas-liquid-solid three-phase simulations and their comparisons with experimental and observation data. Size of solid particles is based on grain size composing marine sediments at some CCS project sites. Fluid-particle interactions are solved using the lattice Boltzmann method (LBM), while the particle-particle interactions are treated by coupling with the Discrete Element method (DEM). References: Dewar, M., Wei, W., McNeil, D., Chen, B., 2013. Small-scale modelling of the physiochemical impacts of CO2leaked from sub-seabed reservoirs or pipelines within the North Sea and surrounding waters. Marine Pollution Bulletin 73(2), 504-515. Kano, Y., Sato, T., Kita, J., Hirabayashi, S., Tabeta, S., 2009. Model prediction on the rise of pCO2 in uniform flows by leakage of CO2purposefully stored under the seabed. Int. J. Greenhouse Gas Control, Vol. 3(5), 617-625. Kawada, R. 2014. A study on the

  6. Corroboration of mechanobiological simulations of tissue differentiation in an in vivo bone chamber using a lattice-modeling approach.

    PubMed

    Khayyeri, Hanifeh; Checa, Sara; Tägil, Magnus; Prendergast, Patrick J

    2009-12-01

    It is well established that the mechanical environment modulates tissue differentiation, and a number of mechanoregulatory theories for describing the process have been proposed. In this study, simulations of an in vivo bone chamber experiment were performed that allowed direct comparison with experimental data. A mechanoregulation theory for mesenchymal stem cell differentiation based on a combination of fluid flow and shear strain (computed using finite element analysis) was implemented to predict tissue differentiation inside mechanically controlled bone chambers inserted into rat tibae. To simulate cell activity, a lattice approach with stochastic cell migration, proliferation, and selected differentiation was adopted; because of its stochastic nature, each run of the simulation gave a somewhat different result. Simulations predicted the load-dependency of the tissue differentiation inside the chamber and a qualitative agreement with histological data; however, the full variability found between specimens in the experiment could not be predicted by the mechanoregulation algorithm. This result raises the question whether tissue differentiation predictions can be linked to genetic variability in animal populations.

  7. Embedded atom computer simulation of lattice distortion and dislocation core structure and mobility in Fe-Cr alloys

    SciTech Connect

    Farkas, D.; Schon, C.G.; Lima, M.S.F. de; Goldenstein, H.

    1996-01-01

    The atomistic structure of dislocation cores of <111> screw dislocations in disordered Fe-Cr b.c.c. alloys was simulated using embedded atom method potentials and molecular statics computer simulation. The mixed Fe-Cr interatomic potentials used were derived by fitting to the thermodynamic data of the disordered system and the measured lattice parameter changes of Fe upon Cr additions. The potentials predict phase separation as the most stable configuration for the central region of the phase diagram. The next most stable situation is the disordered b.c.c. phase. The structure of the screw 1/2 <111> dislocation core was studied using atomistic computer simulation and an improved visualization method for the representation of the resulting structures. The structure of the dislocation core is different from that typical of 1/2 <111> dislocations in pure b.c.c. materials. The core structure in the alloy tends to lose the threefold symmetry seen in pure b.c.c. materials and the stress necessary to initiate dislocation motion increases with Cr content. The mobility of kinks in these screw dislocations was also simulated and it was found that while the critical stress for kink motion in pure Fe is extremely low, it increases significantly with the addition of Cr. The implications of these differences for mechanical behavior are discussed.

  8. Characterizing folding funnels with replica exchange Wang-Landau simulation of lattice proteins.

    PubMed

    Shi, Guangjie; Wüst, Thomas; Landau, David P

    2016-11-01

    We have studied the folding of ribonuclease A by mapping it onto coarse-grained lattice protein models. With replica exchange Wang-Landau sampling, we calculated the free energy vs end-to-end distance as a function of temperature. A mapping to the famous hydrophobic-polar (HP) model shows a relatively shallow folding funnel and flat free energy minimum, reflecting the high degeneracy of the ground state. In contrast, extending the HP model with an additional "neutral" monomer type (i.e., a mapping to the three-letter H0P model) has a well developed, rough free energy funnel with a low degeneracy ground state. In both cases, folding funnels are asymmetric with temperature dependent shape.

  9. Replica-exchange Wang-Landau simulations of the H0P lattice protein model

    NASA Astrophysics Data System (ADS)

    Shi, Guangjie; Wüst, Thomas; Li, Ying Wai; Landau, David P.

    The hydrophobic-polar (HP) lattice protein model has been the subject of intensive investigation in an effort to aid our understanding of protein folding. However, the high ground state degeneracies caused by its simplification stands in contrast to the generally unique native states of natural proteins. Here we proposed a simple modification, by introducing a new type of ``neutral'' monomer, 0, i.e. neither hydrophobic nor polar, thus rendering the model more realistic without increasing the difficulties of sampling significantly. With the replica exchange Wang-Landau (REWL) scheme we investigated several widely studied HP proteins and their H0P counterparts. Dramatic differences in both ground state and thermodynamic properties have been found. For example, the H0P version of Crambin shows more clear two-step folding and 3 order of magnitudes less ground state degeneracy than its HP counterpart. Supported by NSF.

  10. Characterizing folding funnels with replica exchange Wang-Landau simulation of lattice proteins

    NASA Astrophysics Data System (ADS)

    Shi, Guangjie; Wüst, Thomas; Landau, David P.

    2016-11-01

    We have studied the folding of ribonuclease A by mapping it onto coarse-grained lattice protein models. With replica exchange Wang-Landau sampling, we calculated the free energy vs end-to-end distance as a function of temperature. A mapping to the famous hydrophobic-polar (HP) model shows a relatively shallow folding funnel and flat free energy minimum, reflecting the high degeneracy of the ground state. In contrast, extending the HP model with an additional "neutral" monomer type (i.e., a mapping to the three-letter H0P model) has a well developed, rough free energy funnel with a low degeneracy ground state. In both cases, folding funnels are asymmetric with temperature dependent shape.

  11. Conformational transition free energy profiles of an adsorbed, lattice model protein by multicanonical Monte Carlo simulation

    NASA Astrophysics Data System (ADS)

    Castells, Victoria; Van Tassel, Paul R.

    2005-02-01

    Proteins often undergo changes in internal conformation upon interacting with a surface. We investigate the thermodynamics of surface induced conformational change in a lattice model protein using a multicanonical Monte Carlo method. The protein is a linear heteropolymer of 27 segments (of types A and B) confined to a cubic lattice. The segmental order and nearest neighbor contact energies are chosen to yield, in the absence of an adsorbing surface, a unique 3×3×3 folded structure. The surface is a plane of sites interacting either equally with A and B segments (equal affinity surface) or more strongly with the A segments (A affinity surface). We use a multicanonical Monte Carlo algorithm, with configuration bias and jump walking moves, featuring an iteratively updated sampling function that converges to the reciprocal of the density of states 1/Ω(E), E being the potential energy. We find inflection points in the configurational entropy, S(E)=klnΩ(E), for all but a strongly adsorbing equal affinity surface, indicating the presence of free energy barriers to transition. When protein-surface interactions are weak, the free energy profiles F(E)=E-TS(E) qualitatively resemble those of a protein in the absence of a surface: a free energy barrier separates a folded, lowest energy state from globular, higher energy states. The surface acts in this case to stabilize the globular states relative to the folded state. When the protein surface interactions are stronger, the situation differs markedly: the folded state no longer occurs at the lowest energy and free energy barriers may be absent altogether.

  12. KMCThinFilm: A C++ Framework for the Rapid Development of Lattice Kinetic Monte Carlo (kMC) Simulations of Thin Film Growth

    DTIC Science & Technology

    2015-09-01

    Monte Carlo (kMC) Simulations of Thin Film Growth by James J Ramsey Approved for public release; distribution is...Research Laboratory KMCThinFilm: A C++ Framework for the Rapid Development of Lattice Kinetic Monte Carlo (kMC) Simulations of Thin Film Growth by...Simulations of Thin Film Growth 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR(S) James J Ramsey 5d. PROJECT

  13. NUMERICAL SIMULATION OF NATURAL GAS-SWIRL BURNER

    SciTech Connect

    Ala Qubbaj

    2005-03-01

    A numerical simulation of a turbulent natural gas jet diffusion flame at a Reynolds number of 9000 in a swirling air stream is presented. The numerical computations were carried out using the commercially available software package CFDRC. The instantaneous chemistry model was used as the reaction model. The thermal, composition, flow (velocity), as well as stream function fields for both the baseline and air-swirling flames were numerically simulated in the near-burner region, where most of the mixing and reactions occur. The results were useful to interpret the effects of swirl in enhancing the mixing rates in the combustion zone as well as in stabilizing the flame. The results showed the generation of two recirculating regimes induced by the swirling air stream, which account for such effects. The present investigation will be used as a benchmark study of swirl flow combustion analysis as a step in developing an enhanced swirl-cascade burner technology.

  14. Lattice Boltzmann simulation on liquid flow and mass transport in a bioreactor with cylinder bundle for hydrogen production

    NASA Astrophysics Data System (ADS)

    Liao, Qiang; Yang, Yan-Xia; Zhu, Xun; Wang, Hong; Ding, Yu-Dong

    2015-06-01

    The lattice Boltzmann method is adopted to simulate hydrodynamics and mass transfer accompanying with biochemical reaction in a channel with cylinder bundle, which is the scenario of biohydrogen production by photosynthetic bacteria in the biofilm attached on the surface of cylinder bundle in photobioreactor. The effects of cylinder spacing, Reynolds number and cylinder arrangement are investigated. The numerical results reveal that highest glucose concentration and the lowest hydrogen concentration are obtained at the front of the first row cylinders for all cases. The staggered arrangement leads to an increment in average drag coefficient, Sherwood number and consumption efficiency of substrate under a given condition, and the increment in Sherwood number reaches up to 30 %, while that in drag coefficient is around 1 %, moreover, the increment in consumption efficiency reaches the maximum value of 12 %. The results indicate that the staggered arrangement is beneficial to the mass transfer and biochemical reaction.

  15. Enhanced simulation of an RF ion funnel including gas turbulence.

    PubMed

    Tridas, Eric; Anthony, J Mark; Guldiken, Rasim; Schlaf, Rudy

    2015-01-01

    Electrodynamic ion funnels are used to enhance the transmission of ions in electrospray-based ion injection systems in 0.1 to 30 Torr pressure range. Jet disrupters are commonly employed to prevent droplets and high pressure jets from entering subsequent vacuum regions. This study presents the simulation and testing of an ion funnel containing a jet disrupter using computational fluid dynamics (CFD) and SIMION ion trajectory simulations. Traditional modeling approaches have utilized approximations for the bulk fluid flow fields without including the time-varying nature of the turbulent flow present in the system, thus yielding idealized results. In this study, the fluid flow fields are calculated using CFD. In an effort to include time dependence, a random velocity vector, whose magnitude is proportional to the square root of the turbulence kinetic energy, was calculated at each time step and added to the velocity of the background gas. These simulations predicted that the transmitted ion current is effectively modulated by the variation of the jet disrupter voltage. The addition of the random velocity vector produced results that closely matched the experiments. The simulations yielded the dependence of the transmission on the jet disrupter voltage, and the voltage necessary for maximum ion throughput was accurately predicted. In addition, the magnitude of the predicted transmission closely matched that of the experimental results. This modeling approach could be extended to similar ion transport and filtering systems in which the effects of turbulent fluid flow cannot be ignored.

  16. Project ARGO: Gas phase formation in simulated microgravity

    NASA Technical Reports Server (NTRS)

    Powell, Michael R.; Waligora, James M.; Norfleet, William T.; Kumar, K. Vasantha

    1993-01-01

    The ARGO study investigated the reduced incidence of joint pain decompression sickness (DCS) encountered in microgravity as compared with an expected incidence of joint pain DCS experienced by test subjects in Earth-based laboratories (unit gravity) with similar protocols. Individuals who are decompressed from saturated conditions usually acquire joint pain DCS in the lower extremities. Our hypothesis is that the incidence of joint pain DCS can be limited by a significant reduction in the tissue gas micronuclei formed by stress-assisted nucleation. Reductions in dynamic and kinetic stresses in vivo are linked to hypokinetic and adynamic conditions of individuals in zero g. We employed the Doppler ultrasound bubble detection technique in simulated microgravity studies to determine quantitatively the degree of gas phase formation in the upper and lower extremities of test subjects during decompression. We found no evidence of right-to-left shunting through pulmonary vasculature. The volume of gas bubble following decompression was examined and compared with the number following saline contrast injection. From this, we predict a reduced incidence of DCS on orbit, although the incidence of predicted mild DCS still remains larger than that encountered on orbit.

  17. Integrated Turbine Tip Clearance and Gas Turbine Engine Simulation

    NASA Technical Reports Server (NTRS)

    Chapman, Jeffryes W.; Kratz, Jonathan; Guo, Ten-Huei; Litt, Jonathan

    2016-01-01

    Gas turbine compressor and turbine blade tip clearance (i.e., the radial distance between the blade tip of an axial compressor or turbine and the containment structure) is a major contributing factor to gas path sealing, and can significantly affect engine efficiency and operational temperature. This paper details the creation of a generic but realistic high pressure turbine tip clearance model that may be used to facilitate active tip clearance control system research. This model uses a first principles approach to approximate thermal and mechanical deformations of the turbine system, taking into account the rotor, shroud, and blade tip components. Validation of the tip clearance model shows that the results are realistic and reflect values found in literature. In addition, this model has been integrated with a gas turbine engine simulation, creating a platform to explore engine performance as tip clearance is adjusted. Results from the integrated model explore the effects of tip clearance on engine operation and highlight advantages of tip clearance management.

  18. Variational calculation of transport coefficients in diffusive lattice gases

    NASA Astrophysics Data System (ADS)

    Arita, Chikashi; Krapivsky, P. L.; Mallick, Kirone

    2017-03-01

    A diffusive lattice gas is characterized by the diffusion coefficient depending only on the density. The Green-Kubo formula for diffusivity can be represented as a variational formula, but even when the equilibrium properties of a lattice gas are analytically known, the diffusion coefficient can be computed only in the exceptional situation when the lattice gas is gradient. In the general case, minimization over an infinite-dimensional space is required. We propose an approximation scheme based on minimizing over finite-dimensional subspaces of functions. The procedure is demonstrated for one-dimensional generalized exclusion processes in which each site can accommodate at most two particles. Our analytical predictions provide upper bounds for the diffusivity that are very close to simulation results throughout the entire density range. We also analyze nonequilibrium density profiles for finite chains coupled to reservoirs. The predictions for the profiles are in excellent agreement with simulations.

  19. Surface growth for molten silicon infiltration into carbon millimeter-sized channels: Lattice-Boltzmann simulations, experiments and models

    NASA Astrophysics Data System (ADS)

    Sergi, Danilo; Camarano, Antonio; Molina, José Miguel; Ortona, Alberto; Narciso, Javier

    2016-01-01

    The process of liquid silicon (Si) infiltration is investigated for channels with radii from 0.25[mm] to 0.75[mm] drilled in compact carbon (C) preforms. The advantage of this setup is that the study of the phenomenon results can be simplified. For comparison purposes, attempts are made in order to work out a framework for evaluating the accuracy of simulations. The approach relies on dimensionless numbers involving the properties of the surface reaction. It turns out that complex hydrodynamic behavior derived from second Newton law can be made consistent with Lattice-Boltzmann (LB) simulations. The experiments give clear evidence that the growth of silicon carbide (SiC) proceeds in two different stages and basic mechanisms are highlighted. LB simulations prove to be an effective tool for the description of the growing phase. Namely, essential experimental constraints can be implemented. As a result, the existing models are useful to gain more insight on the process of reactive infiltration into porous media in the first stage of penetration, i.e. up to pore closure because of surface growth. A way allowing one to implement the resistance from chemical reaction in Darcy law is also proposed.

  20. Gas-deposit-alloy corrosion interactions in simulated combustion environments

    NASA Astrophysics Data System (ADS)

    Luer, Kevin Raymond

    High temperature corrosion in aggressive coal combustion environments involves simultaneous corrosion reactions between combustion gases, ash deposits, and alloys. This research investigated the behavior of a ferritic steel (SA387-Gr11) and three weld claddings (309L SS, Alloy 72, and Alloy 622) in five combustion environments beneath solid deposits at 500°C for up to 1000 hours. The synthetic gases consisted of N2-CO-CO-H2-H2O-H 2S-SO2 mixtures that simulated a range of fuel-rich or fuel-lean combustion environments with a constant sulfur content. The synthetic deposits contained FeS2, FeS, Fe3O4 and/or carbon. Reaction kinetics was studied in individual gas-metal, gas deposit, and deposit-alloy systems. A test method was developed to investigate simultaneous gas-deposit-metal corrosion reactions. The results showed reaction kinetics varied widely, depending on the gas-alloy system and followed linear, parabolic, and logarithmic rate laws. Under reducing conditions, the alloys exhibited a range of corrosion mechanisms including carburization-sulfidation, sulfidation, and sulfidation-oxidation. Most alloys were not resistant to the highly reducing gases but offered moderate resistance to mixed oxidation-sulfidation by demonstrating parabolic or logarithmic behavior. Under oxidizing conditions, all of the alloys were resistant. Under oxidizing-sulfating conditions, alloys with high Fe or Cr contents sulfated whereas an alloy containing Mo and W was resistant. In the gas-deposit-metal tests, FeS2-bearing deposits were extremely corrosive to low alloy steel under both reducing and oxidizing conditions but they had little influence on the weld claddings. Accelerated corrosion was attributed to rapid decomposition or oxidation of FeS2 particles that generated sulfur-rich gases above the alloy surface. In contrast, FeS-type deposits had no influence under reducing conditions but they were aggressive to low alloy steel under oxidizing conditions. The extent of damage

  1. Effect of interfacial layer on water flow in nanochannels: Lattice Boltzmann simulations

    NASA Astrophysics Data System (ADS)

    Jin, Yakang; Liu, Xuefeng; Liu, Zilong; Lu, Shuangfang; Xue, Qingzhong

    2016-04-01

    A novel interfacial model was proposed to understand water flow mechanism in nanochannels. Based on our pore-throat nanochannel model, the effect of interfacial layer on water flow in nanochannels was quantitatively studied using Lattice Boltzmann method (LBM). It is found that both the permeability of nanochannel and water velocity in the nanochannel dramatically decrease with increasing the thickness of interfacial layer. The permeability of nanochannel with pore radius of 10 nm decreases by about three orders of magnitude when the thickness of interfacial layer is changed from 0 nm to 3 nm gradually. Furthermore, it has been demonstrated that the cross-section shape has a great effect on the water flow inside nanochannel and the effect of interfacial layer on the permeability of nanochannel has a close relationship with cross-section shape when the pore size is smaller than 12 nm. Besides, both pore-throat ratio and throat length can greatly affect water flow in nanochannels, and the influence of interfacial layer on water flow in nanochannels becomes more evident with increasing pore-throat ratio and throat length. Our theoretical results provide a simple and effective method to study the flow phenomena in nano-porous media, particularly to quantitatively study the interfacial layer effect in nano-porous media.

  2. Lattice simulations with eight flavors of domain wall fermions in SU(3) gauge theory

    NASA Astrophysics Data System (ADS)

    Appelquist, T.; Brower, R. C.; Fleming, G. T.; Kiskis, J.; Lin, M. F.; Neil, E. T.; Osborn, J. C.; Rebbi, C.; Rinaldi, E.; Schaich, D.; Schroeder, C.; Syritsyn, S.; Voronov, G.; Vranas, P.; Weinberg, E.; Witzel, O.; Lattice Strong Dynamics LSD Collaboration

    2014-12-01

    We study an SU(3) gauge theory with Nf=8 degenerate flavors of light fermions in the fundamental representation. Using the domain wall fermion formulation, we investigate the light hadron spectrum, chiral condensate ⟨ψ ¯ ψ ⟩ and electroweak S parameter. We consider a range of light fermion masses on two lattice volumes at a single gauge coupling chosen so that IR scales approximately match those from our previous studies of the two- and six-flavor systems. Our results for the Nf=8 spectrum suggest spontaneous chiral symmetry breaking, though fits to the fermion mass dependence of spectral quantities do not strongly disfavor the hypothesis of mass-deformed infrared conformality. Compared to Nf=2 we observe a significant enhancement of ⟨ψ ¯ψ ⟩ relative to the symmetry breaking scale F , similar to the situation for Nf=6 . The reduction of the S parameter, related to parity doubling in the vector and axial-vector channels, is also comparable to our six-flavor results.

  3. Random walk on lattices: graph-theoretic approach to simulating long-range diffusion-attachment growth models.

    PubMed

    Limkumnerd, Surachate

    2014-03-01

    Interest in thin-film fabrication for industrial applications have driven both theoretical and computational aspects of modeling its growth. One of the earliest attempts toward understanding the morphological structure of a film's surface is through a class of solid-on-solid limited-mobility growth models such as the Family, Wolf-Villain, or Das Sarma-Tamborenea models, which have produced fascinating surface roughening behaviors. These models, however, restrict the motion of an incidence atom to be within the neighborhood of its landing site, which renders them inept for simulating long-distance surface diffusion such as that observed in thin-film growth using a molecular-beam epitaxy technique. Naive extension of these models by repeatedly applying the local diffusion rules for each hop to simulate large diffusion length can be computationally very costly when certain statistical aspects are demanded. We present a graph-theoretic approach to simulating a long-range diffusion-attachment growth model. Using the Markovian assumption and given a local diffusion bias, we derive the transition probabilities for a random walker to traverse from one lattice site to the others after a large, possibly infinite, number of steps. Only computation with linear-time complexity is required for the surface morphology calculation without other probabilistic measures. The formalism is applied, as illustrations, to simulate surface growth on a two-dimensional flat substrate and around a screw dislocation under the modified Wolf-Villain diffusion rule. A rectangular spiral ridge is observed in the latter case with a smooth front feature similar to that obtained from simulations using the well-known multiple registration technique. An algorithm for computing the inverse of a class of substochastic matrices is derived as a corollary.

  4. Random walk on lattices: Graph-theoretic approach to simulating long-range diffusion-attachment growth models

    NASA Astrophysics Data System (ADS)

    Limkumnerd, Surachate

    2014-03-01

    Interest in thin-film fabrication for industrial applications have driven both theoretical and computational aspects of modeling its growth. One of the earliest attempts toward understanding the morphological structure of a film's surface is through a class of solid-on-solid limited-mobility growth models such as the Family, Wolf-Villain, or Das Sarma-Tamborenea models, which have produced fascinating surface roughening behaviors. These models, however, restrict the motion of an incidence atom to be within the neighborhood of its landing site, which renders them inept for simulating long-distance surface diffusion such as that observed in thin-film growth using a molecular-beam epitaxy technique. Naive extension of these models by repeatedly applying the local diffusion rules for each hop to simulate large diffusion length can be computationally very costly when certain statistical aspects are demanded. We present a graph-theoretic approach to simulating a long-range diffusion-attachment growth model. Using the Markovian assumption and given a local diffusion bias, we derive the transition probabilities for a random walker to traverse from one lattice site to the others after a large, possibly infinite, number of steps. Only computation with linear-time complexity is required for the surface morphology calculation without other probabilistic measures. The formalism is applied, as illustrations, to simulate surface growth on a two-dimensional flat substrate and around a screw dislocation under the modified Wolf-Villain diffusion rule. A rectangular spiral ridge is observed in the latter case with a smooth front feature similar to that obtained from simulations using the well-known multiple registration technique. An algorithm for computing the inverse of a class of substochastic matrices is derived as a corollary.

  5. Towards Direct Numerical Simulation of mass and energy fluxes at the soil-atmospheric interface with advanced Lattice Boltzmann methods

    NASA Astrophysics Data System (ADS)

    Wang, Ying; Krafczyk, Manfred; Geier, Martin; Schönherr, Martin

    2014-05-01

    The quantification of soil evaporation and of soil water content dynamics near the soil surface are critical in the physics of land-surface processes on many scales and are dominated by multi-component and multi-phase mass and energy fluxes between the ground and the atmosphere. Although it is widely recognized that both liquid and gaseous water movement are fundamental factors in the quantification of soil heat flux and surface evaporation, their computation has only started to be taken into account using simplified macroscopic models. As the flow field over the soil can be safely considered as turbulent, it would be natural to study the detailed transient flow dynamics by means of Large Eddy Simulation (LES [1]) where the three-dimensional flow field is resolved down to the laminar sub-layer. Yet this requires very fine resolved meshes allowing a grid resolution of at least one order of magnitude below the typical grain diameter of the soil under consideration. In order to gain reliable turbulence statistics, up to several hundred eddy turnover times have to be simulated which adds up to several seconds of real time. Yet, the time scale of the receding saturated water front dynamics in the soil is on the order of hours. Thus we are faced with the task of solving a transient turbulent flow problem including the advection-diffusion of water vapour over the soil-atmospheric interface represented by a realistic tomographic reconstruction of a real porous medium taken from laboratory probes. Our flow solver is based on the Lattice Boltzmann method (LBM) [2] which has been extended by a Cumulant approach similar to the one described in [3,4] to minimize the spurious coupling between the degrees of freedom in previous LBM approaches and can be used as an implicit LES turbulence model due to its low numerical dissipation and increased stability at high Reynolds numbers. The kernel has been integrated into the research code Virtualfluids [5] and delivers up to 30% of the

  6. Simulation of Plane Poiseuille Flow of a Rarefied Gas with an Extended Lattice Boltzmann Method

    DTIC Science & Technology

    2005-07-13

    Oxford University Press, Oxford, UK, 2001. 6. H. Chen, S . Kandasamy , S . Orszag, R. Shock, S . Succi, V. Yakhot, SCIENCE, vol. 301, No. 5633, pg. 633, 1...Boltzmann Method 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR( S ) 5d. PROJECT NUMBER 5e. TASK NUMBER 5f. WORK UNIT NUMBER 7...PERFORMING ORGANIZATION NAME( S ) AND ADDRESS(ES) Information Systems Laboratories, Inc. 8130 Boone Blvd. Ste 500, Vienna VA 22182 USA 8. PERFORMING

  7. Adapting a weather forecast model for greenhouse gas simulation

    NASA Astrophysics Data System (ADS)

    Polavarapu, S. M.; Neish, M.; Tanguay, M.; Girard, C.; de Grandpré, J.; Gravel, S.; Semeniuk, K.; Chan, D.

    2015-12-01

    The ability to simulate greenhouse gases on the global domain is useful for providing boundary conditions for regional flux inversions, as well as for providing reference data for bias correction of satellite measurements. Given the existence of operational weather and environmental prediction models and assimilation systems at Environment Canada, it makes sense to use these tools for greenhouse gas simulations. In this work, we describe the adaptations needed to reasonably simulate CO2 with a weather forecast model. The main challenges were the implementation of a mass conserving advection scheme, and the careful implementation of a mixing ratio defined with respect to dry air. The transport of tracers through convection was also added, and the vertical mixing through the boundary layer was slightly modified. With all these changes, the model conserves CO2 mass well on the annual time scale, and the high resolution (0.9 degree grid spacing) permits a good description of synoptic scale transport. The use of a coupled meteorological/tracer transport model also permits an assessment of approximations needed in offline transport model approaches, such as the neglect of water vapour mass when computing a tracer mixing ratio with respect to dry air.

  8. Goal-oriented sensitivity analysis for lattice kinetic Monte Carlo simulations.

    PubMed

    Arampatzis, Georgios; Katsoulakis, Markos A

    2014-03-28

    In this paper we propose a new class of coupling methods for the sensitivity analysis of high dimensional stochastic systems and in particular for lattice Kinetic Monte Carlo (KMC). Sensitivity analysis for stochastic systems is typically based on approximating continuous derivatives with respect to model parameters by the mean value of samples from a finite difference scheme. Instead of using independent samples the proposed algorithm reduces the variance of the estimator by developing a strongly correlated-"coupled"- stochastic process for both the perturbed and unperturbed stochastic processes, defined in a common state space. The novelty of our construction is that the new coupled process depends on the targeted observables, e.g., coverage, Hamiltonian, spatial correlations, surface roughness, etc., hence we refer to the proposed method as goal-oriented sensitivity analysis. In particular, the rates of the coupled Continuous Time Markov Chain are obtained as solutions to a goal-oriented optimization problem, depending on the observable of interest, by considering the minimization functional of the corresponding variance. We show that this functional can be used as a diagnostic tool for the design and evaluation of different classes of couplings. Furthermore, the resulting KMC sensitivity algorithm has an easy implementation that is based on the Bortz-Kalos-Lebowitz algorithm's philosophy, where events are divided in classes depending on level sets of the observable of interest. Finally, we demonstrate in several examples including adsorption, desorption, and diffusion Kinetic Monte Carlo that for the same confidence interval and observable, the proposed goal-oriented algorithm can be two orders of magnitude faster than existing coupling algorithms for spatial KMC such as the Common Random Number approach. We also provide a complete implementation of the proposed sensitivity analysis algorithms, including various spatial KMC examples, in a supplementary MATLAB

  9. Goal-oriented sensitivity analysis for lattice kinetic Monte Carlo simulations

    SciTech Connect

    Arampatzis, Georgios; Katsoulakis, Markos A.

    2014-03-28

    In this paper we propose a new class of coupling methods for the sensitivity analysis of high dimensional stochastic systems and in particular for lattice Kinetic Monte Carlo (KMC). Sensitivity analysis for stochastic systems is typically based on approximating continuous derivatives with respect to model parameters by the mean value of samples from a finite difference scheme. Instead of using independent samples the proposed algorithm reduces the variance of the estimator by developing a strongly correlated-“coupled”- stochastic process for both the perturbed and unperturbed stochastic processes, defined in a common state space. The novelty of our construction is that the new coupled process depends on the targeted observables, e.g., coverage, Hamiltonian, spatial correlations, surface roughness, etc., hence we refer to the proposed method as goal-oriented sensitivity analysis. In particular, the rates of the coupled Continuous Time Markov Chain are obtained as solutions to a goal-oriented optimization problem, depending on the observable of interest, by considering the minimization functional of the corresponding variance. We show that this functional can be used as a diagnostic tool for the design and evaluation of different classes of couplings. Furthermore, the resulting KMC sensitivity algorithm has an easy implementation that is based on the Bortz–Kalos–Lebowitz algorithm's philosophy, where events are divided in classes depending on level sets of the observable of interest. Finally, we demonstrate in several examples including adsorption, desorption, and diffusion Kinetic Monte Carlo that for the same confidence interval and observable, the proposed goal-oriented algorithm can be two orders of magnitude faster than existing coupling algorithms for spatial KMC such as the Common Random Number approach. We also provide a complete implementation of the proposed sensitivity analysis algorithms, including various spatial KMC examples, in a supplementary

  10. Thermal stability of hydrophobic helical oligomers: a lattice simulation study in explicit water.

    PubMed

    Romero-Vargas Castrillón, Santiago; Matysiak, Silvina; Stillinger, Frank H; Rossky, Peter J; Debenedetti, Pablo G

    2012-08-23

    We investigate the thermal stability of helical hydrophobic oligomers using a three-dimensional, water-explicit lattice model and the Wang-Landau Monte Carlo method. The degree of oligomer helicity is controlled by the parameter ε(mm) < 0, which mimics monomer-monomer hydrogen bond interactions leading to the formation of helical turns in atomistic proteins. We vary |ε(mm)| between 0 and 4.5 kcal/mol and therefore investigate systems ranging from flexible homopolymers (i.e., those with no secondary structure) to helical oligomers that are stable over a broad range of temperatures. We find that systems with |ε(mm)| ≤ 2.0 kcal/mol exhibit a broad thermal unfolding transition at high temperature, leading to an ensemble of random coils. In contrast, the structure of conformations involved in a second, low-temperature, transition is strongly dependent on |ε(mm)|. Weakly helical oligomers are observed when |ε(mm)| ≤ 1.0 kcal/mol and exhibit a low-temperature, cold-unfolding-like transition to an ensemble of strongly water-penetrated globular conformations. For higher |ε(mm)| (1.7 kcal/mol ≤ |ε(mm)| ≤ 2.0 kcal/mol), cold unfolding is suppressed, and the low-temperature conformational transition becomes a "crystallization", in which a "molten" helix is transformed into a defect-free helix. The molten helix preserves ≥50% of the helical contacts observed in the "crystal" at a lower temperature. When |ε(mm)| = 4.5 kcal/mol, we find that conformational transitions are largely suppressed within the range of temperatures investigated.

  11. Learning about the Unit Cell and Crystal Lattice with Computerized Simulations and Games: A Pilot Study

    ERIC Educational Resources Information Center

    Luealamai, Sutha; Panijpan, Bhinyo

    2012-01-01

    The authors have developed a computer-based learning module on the unit cell of various types of crystal. The module has two components: the virtual unit cell (VUC) part and the subsequent unit cell hunter part. The VUC is a virtual reality simulation for students to actively arrive at the unit cell from exploring, from a broad view, the crystal…

  12. Investigation of the Effect of the Tortuous Pore Structure on Water Diffusion through a Polymer Film Using Lattice Boltzmann Simulations.

    PubMed

    Gebäck, Tobias; Marucci, Mariagrazia; Boissier, Catherine; Arnehed, Johan; Heintz, Alexei

    2015-04-23

    Understanding how the pore structure influences the mass transport through a porous material is important in several applications, not the least in the design of polymer film coatings intended to control drug release. In this study, a polymer film made of ethyl cellulose and hydroxypropyl cellulose was investigated. The 3D structure of the films was first experimentally characterized using confocal laser scanning microscopy data and then mathematically reconstructed for the whole film thickness. Lattice Boltzmann simulations were performed to compute the effective diffusion coefficient of water in the film and the results were compared to experimental data. The local porosities and pore sizes were also analyzed to determine how the properties of the internal film structure affect the water effective diffusion coefficient. The results show that the top part of the film has lower porosity, lower pore size, and lower connectivity, which results in a much lower effective diffusion coefficient in this part, largely determining the diffusion rate through the entire film. Furthermore, the local effective diffusion coefficients were not proportional to the local film porosity, indicating that the results cannot be explained by a single tortuosity factor. In summary, the proposed methodology of combining microscopy data, mass transport simulations, and pore space analysis can give valuable insights on how the film structure affects the mass transport through the film.

  13. Lennard-Jones Lattice Summation in Bilayer Simulations Has Critical Effects on Surface Tension and Lipid Properties.

    PubMed

    Wennberg, Christian L; Murtola, Teemu; Hess, Berk; Lindahl, Erik

    2013-08-13

    The accuracy of electrostatic interactions in molecular dynamics advanced tremendously with the introduction of particle-mesh Ewald (PME) summation almost 20 years ago. Lattice summation electrostatics is now the de facto standard for most types of biomolecular simulations, and in particular, for lipid bilayers, it has been a critical improvement due to the large charges typically present in zwitterionic lipid headgroups. In contrast, Lennard-Jones interactions have continued to be handled with increasingly longer cutoffs, partly because few alternatives have been available despite significant difficulties in tuning cutoffs and parameters to reproduce lipid properties. Here, we present a new Lennard-Jones PME implementation applied to lipid bilayers. We confirm that long-range contributions are well approximated by dispersion corrections in simple systems such as pentadecane (which makes parameters transferable), but for inhomogeneous and anisotropic systems such as lipid bilayers there are large effects on surface tension, resulting in up to 5.5% deviations in area per lipid and order parameters-far larger than many differences for which reparameterization has been attempted. We further propose an approximation for combination rules in reciprocal space that significantly reduces the computational cost of Lennard-Jones PME and makes accurate treatment of all nonbonded interactions competitive with simulations employing long cutoffs. These results could potentially have broad impact on important applications such as membrane proteins and free energy calculations.

  14. Large eddy simulation of a high speed train geometry under cross-wind with an adaptive lattice Boltzmann method

    NASA Astrophysics Data System (ADS)

    Deiterding, Ralf; Fragner, Moritz M.

    2015-11-01

    Numerical investigations in order to determine the forces induced by side wind onto a train geometry are generally not sufficiently accurate to be used as a predictive tool for regulatory safety assessment. Especially for larger yaw angles, the turbulent cross-wind flow is characterized by highly instationary behavior, driven primarily by vortex shedding on the roof and underside geometric details, i.e., the bogie and wheel systems. While industry-typical Reynolds-averaged turbulence models are not well suited for this scenario, better results are obtained when large eddy simulation (LES) techniques are applied. Here, we employ a recently self-developed weakly compressible lattice Boltzmann method (LBM) with Smagorinsky LES model on hierarchically adaptive block-structured Cartesian meshes. Using a train front-car of 1:25 scale at yaw angle 30° and Re = 250 , 000 as main test case, we compare the LBM results with incompressible large eddy and detached eddy simulations on unstructured boundary-layer type meshes using the OpenFOAM package. It is found that time averaged force and moment predictions from our LBM code compare better to available wind tunnel data, while mesh adaptation and explicit nature of the LBM approach reduce the computational costs considerably.

  15. Lattice-Boltzmann simulations of repulsive particle-particle and particle-wall interactions: Coughing and choking

    NASA Astrophysics Data System (ADS)

    Başaǧaoǧlu, Hakan; Succi, Sauro

    2010-04-01

    We propose and numerically investigate a new particle retention mechanism for particle entrapment in creeping flows in a constricted section of a saturated rough-walled narrow flow channel. We hypothesize that particles, whose size is smaller than channel width, can be temporarily or permanently immobilized in a flow channel away from channel walls due to particle-particle and particle-wall repulsive potentials, and, consequently, the flow field is clogged temporarily (coughing) or permanently (choking). Two mathematically simplified repulsive particle-particle and particle-wall interaction potentials are incorporated into a two-dimensional colloidal lattice-Boltzmann model. These potentials are two-body Lennard-Jones 12 and screened electrostatic repulsive potentials. Numerical simulations reveal that unlike in smooth-walled flow channels, particles are entrapped away from rough-walled channel walls and subsequently clog the flow field if fluid-drag and repulsive forces on particles are in balance. Off-balance forces, however, could result in temporary clogging if repulsive forces are stronger on the advancing edge of a particle than on its trailing edge. The new conceptualization and two-particle numerical simulations successfully captured (i) temporary entrapment of two particles (coughing), (ii) temporary entrapment of one of the particles with permanent entrapment of the other particle (coughing-choking), and (iii) permanent entrapment of both particles (choking) as a function of repulsive interaction strength.

  16. Molecular dynamics simulations of cluster nucleation during inert gas condensation.

    PubMed

    Krasnochtchekov, Pavel; Averback, R S

    2005-01-22

    Molecular dynamics simulations of vapor-phase nucleation of germanium in an argon atmosphere were performed and a unexpected channel of nucleation was observed. This channel, vapor-induced cluster splitting, is important for more refractory materials since the critical nucleus size can fall below the size of a dimer. As opposed to conventional direct vapor nucleation of the dimer, which occurs by three-body collisions, cluster-splitting nucleation is a second-order reaction. The most important cluster-splitting reaction is the collision of a vapor atom and a trimer that leads to the formation of two dimers. The importance of the cluster-splitting nucleation channel relative to the direct vapor nucleation channel is observed to increase with decreasing vapor density and increasing ratio of vapor to carrier gas atoms.

  17. Comparing Natural Gas Leakage Detection Technologies Using an Open-Source "Virtual Gas Field" Simulator.

    PubMed

    Kemp, Chandler E; Ravikumar, Arvind P; Brandt, Adam R

    2016-04-19

    We present a tool for modeling the performance of methane leak detection and repair programs that can be used to evaluate the effectiveness of detection technologies and proposed mitigation policies. The tool uses a two-state Markov model to simulate the evolution of methane leakage from an artificial natural gas field. Leaks are created stochastically, drawing from the current understanding of the frequency and size distributions at production facilities. Various leak detection and repair programs can be simulated to determine the rate at which each would identify and repair leaks. Integrating the methane leakage over time enables a meaningful comparison between technologies, using both economic and environmental metrics. We simulate four existing or proposed detection technologies: flame ionization detection, manual infrared camera, automated infrared drone, and distributed detectors. Comparing these four technologies, we found that over 80% of simulated leakage could be mitigated with a positive net present value, although the maximum benefit is realized by selectively targeting larger leaks. Our results show that low-cost leak detection programs can rely on high-cost technology, as long as it is applied in a way that allows for rapid detection of large leaks. Any strategy to reduce leakage should require a careful consideration of the differences between low-cost technologies and low-cost programs.

  18. Trash to Gas (TtG) Simulant Analysis

    NASA Technical Reports Server (NTRS)

    Miles, John D., II; Hintze, Paul E.

    2014-01-01

    Space exploration in outer earths orbit is a long-term commitment, where the reuse of discarded materials is a critical component for its success. The Logistics Reduction and Repurposing (LRR) project under the NASA Advanced Exploration System Program is a project focused on technologies that reduce the amount of consumables that are needed to be sent into space, repurpose items sent to space, or convert wastes to commodities. In particular, Trash to Gas (TtG), part of the LRR project, is a novel space technology capable of converting raw elements from combustible waste including food waste and packaging, paper, wipes and towels, nitrile gloves, fecal matter, urine brine, maximum absorbency garments, and other organic wastes from human space exploration into useful gases. Trash to gas will ultimately reduce mission cost by producing a portion of important consumables in situ. This paper will discuss results of waste processing by steam reforming. Steam reforming is a thermochemical process developed as part of TtG, where waste is heated in the presence of oxygen and steam to produce carbon dioxide, carbon monoxide, hydrogen, methane and water. The aim of this experiment is to investigate the processing of different waste simulants and their gaseous products. This will lay a foundation for understating and optimizing the production of useful gases for propulsion and recovery of water for life support.

  19. Unsteady Flow Simulation of a Sweeping Jet Actuator Using a Lattice-Boltzmann Method

    NASA Technical Reports Server (NTRS)

    Duda, B.; Wessels, M.; Fares, E.; Vatsa, V.

    2016-01-01

    Active flow control technology is increasingly used in aerospace applications to control flow separation and to improve aerodynamic performance. In this paper, PowerFLOW is used to simulate the flow through a sweeping jet actuator at two different pressure ratios. The lower pressure ratio leads to a high subsonic flow, whereas the high pressure ratio produces a choked flow condition. Comparison of numerical results with experimental data is shown, which includes qualitatively good agreement of pressure histories and spectra. PIV measurements are also available but the simulation overestimates mean and fluctuation quantities outside the actuator. If supply pressure is matched at one point inside the mixing chamber a good qualitative agreement is achieved at all other monitor points.

  20. Simulating thermal boundary conditions of spin-lattice models with weighted averages

    NASA Astrophysics Data System (ADS)

    Wang, Wenlong

    2016-07-01

    Thermal boundary conditions have played an increasingly important role in revealing the nature of short-range spin glasses and is likely to be relevant also for other disordered systems. Diffusion method initializing each replica with a random boundary condition at the infinite temperature using population annealing has been used in recent large-scale simulations. However, the efficiency of this method can be greatly suppressed because of temperature chaos. For example, most samples have some boundary conditions that are completely eliminated from the population in the process of annealing at low temperatures. In this work, I study a weighted average method to solve this problem by simulating each boundary conditions separately and collect data using weighted averages. The efficiency of the two methods is studied using both population annealing and parallel tempering, showing that the weighted average method is more efficient and accurate.

  1. Lattice simulations of phase morphology on lipid bilayers: Renormalization, membrane shape, and electrostatic dipole interactions

    NASA Astrophysics Data System (ADS)

    Amazon, Jonathan J.; Feigenson, Gerald W.

    2014-02-01

    When liquid phases coexist at equilibrium but are not driven to minimize domain interfacial contact energy, the resulting patterns of phase domains can have important implications for living cells. In this study we explore some of the interactions and conditions that produce the stable patterned phases that are observed in model lipid mixtures. By use of Monte Carlo simulations we find that background curvature is important for the formation of patterned (modulated) phases. The interactions that stabilize nanoscopic phase separation are still not well understood. We show that inclusion of an electrostatic dipole repulsion with decay lengths as short as two to four lipid diameters can break up domains at the nanometer scale and that the location of the miscibility critical point is sensitive to this interaction. The use of a coarse-grained simulation raises questions about comparing parameters in simulations performed at different length scales. Using renormalization group techniques we show how to reconcile this problem, treating line tension as a running coupling constant.

  2. Simulations of molecular diffusion in lattices of cells: insights for NMR of red blood cells.

    PubMed Central

    Regan, David G; Kuchel, Philip W

    2002-01-01

    The pulsed field-gradient spin-echo (PGSE) nuclear magnetic resonance (NMR) experiment, conducted on a suspension of red blood cells (RBC) in a strong magnetic field yields a q-space plot consisting of a series of maxima and minima. This is mathematically analogous to a classical optical diffraction pattern. The method provides a noninvasive and novel means of characterizing cell suspensions that is sensitive to changes in cell shape and packing density. The positions of the features in a q-space plot characterize the rate of exchange across the membrane, cell dimensions, and packing density. A diffusion tensor, containing information regarding the diffusion anisotropy of the system, can also be derived from the PGSE NMR data. In this study, we carried out Monte Carlo simulations of diffusion in suspensions of "virtual" cells that had either biconcave disc (as in RBC) or oblate spheroid geometry. The simulations were performed in a PGSE NMR context thus enabling predictions of q-space and diffusion tensor data. The simulated data were compared with those from real PGSE NMR diffusion experiments on RBC suspensions that had a range of hematocrit values. Methods that facilitate the processing of q-space data were also developed. PMID:12080109

  3. Transitions of tethered polymer chains: a simulation study with the bond fluctuation lattice model.

    PubMed

    Luettmer-Strathmann, Jutta; Rampf, Federica; Paul, Wolfgang; Binder, Kurt

    2008-02-14

    A polymer chain tethered to a surface may be compact or extended, adsorbed or desorbed, depending on interactions with the surface and the surrounding solvent. This leads to a rich phase diagram with a variety of transitions. To investigate these transitions we have performed Monte Carlo simulations of a bond fluctuation model with Wang-Landau and umbrella sampling algorithms in a two-dimensional state space. The simulations' density-of-states results have been evaluated for interaction parameters spanning the range from good- to poor-solvent conditions and from repulsive to strongly attractive surfaces. In this work, we describe the simulation method and present results for the overall phase behavior and for some of the transitions. For adsorption in good solvent, we compare with Metropolis Monte Carlo data for the same model and find good agreement between the results. For the collapse transition, which occurs when the solvent quality changes from good to poor, we consider two situations corresponding to three-dimensional (hard surface) and two-dimensional (very attractive surface) chain conformations, respectively. For the hard surface, we compare tethered chains with free chains and find very similar behavior for both types of chains. For the very attractive surface, we find the two-dimensional chain collapse to be a two-step transition with the same sequence of transitions that is observed for three-dimensional chains: a coil-globule transition that changes the overall chain size is followed by a local rearrangement of chain segments.

  4. Computer simulation of some dynamical properties of the Lorentz gas

    NASA Astrophysics Data System (ADS)

    Joslin, C. G.; Egelstaff, P. A.

    1989-07-01

    We carried out molecular dynamics simulations of a Lorentz gas, consisting of a lone hydrogen molecule moving in a sea of stationary argon atoms. A Lennard-Jones form was assumed for the H2-Ar potential. The calculations were performed at a reduced temperature K * = kT/ɛH 2-Ar = 4.64 and at reduced densities ρ *= ρ Arσ{Ar/3} in the range 0.074-0.414. The placement of Ar atoms was assumed to be random rather than dictated by equilibrium considerations. We followed the trajectories of many H2 molecules, each of which is assigned in turn a velocity given by the Maxwell-Boltzmann distribution at the temperature of the simulation. Solving the equations of motion classically, we obtained the translational part of the incoherent dynamic structure factor for the H2 molecule, S tr( q, ω). This was convoluted with the rotational structure factor S rot( q, ω) calculated assuming unhindered rotation to obtain the total structure factor S( q, ω). Our results agree well with experimental data on this function obtained by Egelstaff et al. At the highest density ( ρ *=0.414) we studied the dependence of S( q, ω) on system size (number of Ar atoms), number of H2 molecules for which trajectories are generated, and the length of time over which these trajectories are followed.

  5. Interface dynamics of immiscible two-phase lattice-gas cellular automata: A model with random dynamic scatterers and quenched disorder in two dimensions

    NASA Astrophysics Data System (ADS)

    Azevedo, R. M.; Montenegro-Filho, R. R.; Coutinho-Filho, M. D.

    2013-09-01

    We use a lattice gas cellular automata model in the presence of random dynamic scattering sites and quenched disorder in the two-phase immiscible model with the aim of producing an interface dynamics similar to that observed in Hele-Shaw cells. The dynamics of the interface is studied as one fluid displaces the other in a clean lattice and in a lattice with quenched disorder. For the clean system, if the fluid with a lower viscosity displaces the other, we show that the model exhibits the Saffman-Taylor instability phenomenon, whose features are in very good agreement with those observed in real (viscous) fluids. In the system with quenched disorder, we obtain estimates for the growth and roughening exponents of the interface width in two cases: viscosity-matched fluids and the case of unstable interface. The first case is shown to be in the same universality class of the random deposition model with surface relaxation. Moreover, while the early-time dynamics of the interface behaves similarly, viscous fingers develop in the second case with the subsequent production of bubbles in the context of a complex dynamics. We also identify the Hurst exponent of the subdiffusive fractional Brownian motion associated with the interface, from which we derive its fractal dimension and the universality classes related to a percolation process.

  6. Interface dynamics of immiscible two-phase lattice-gas cellular automata: a model with random dynamic scatterers and quenched disorder in two dimensions.

    PubMed

    Azevedo, R M; Montenegro-Filho, R R; Coutinho-Filho, M D

    2013-09-01

    We use a lattice gas cellular automata model in the presence of random dynamic scattering sites and quenched disorder in the two-phase immiscible model with the aim of producing an interface dynamics similar to that observed in Hele-Shaw cells. The dynamics of the interface is studied as one fluid displaces the other in a clean lattice and in a lattice with quenched disorder. For the clean system, if the fluid with a lower viscosity displaces the other, we show that the model exhibits the Saffman-Taylor instability phenomenon, whose features are in very good agreement with those observed in real (viscous) fluids. In the system with quenched disorder, we obtain estimates for the growth and roughening exponents of the interface width in two cases: viscosity-matched fluids and the case of unstable interface. The first case is shown to be in the same universality class of the random deposition model with surface relaxation. Moreover, while the early-time dynamics of the interface behaves similarly, viscous fingers develop in the second case with the subsequent production of bubbles in the context of a complex dynamics. We also identify the Hurst exponent of the subdiffusive fractional Brownian motion associated with the interface, from which we derive its fractal dimension and the universality classes related to a percolation process.

  7. Simulation of forced convection in a channel with nanofluid by the lattice Boltzmann method

    PubMed Central

    2013-01-01

    This paper presents a numerical study of the thermal performance of fins mounted on the bottom wall of a horizontal channel and cooled with either pure water or an Al2O3-water nanofluid. The bottom wall of the channel is heated at a constant temperature and cooled by mixed convection of laminar flow at a relatively low temperature. The results of the numerical simulation indicate that the heat transfer rate of fins is significantly affected by the Reynolds number (Re) and the thermal conductivity of the fins. The influence of the solid volume fraction on the increase of heat transfer is more noticeable at higher values of the Re. PMID:23594696

  8. Two-dimensional O(3) model at nonzero density: From dual lattice simulations to repulsive bosons

    NASA Astrophysics Data System (ADS)

    Bruckmann, Falk; Gattringer, Christof; Kloiber, Thomas; Sulejmanpasic, Tin

    2016-12-01

    We discuss the thermodynamics of the O(3) nonlinear sigma model in 1 +1 dimensions at nonzero chemical potential (equivalent to a magnetic field). In its conventional field theory representation the model suffers from a sign problem. By dualizing the model, we are able to fully access the nonzero density regime of an asymptotically free theory with dynamical mass gap at arbitrary chemical potential values. We find a quantum phase transition at zero temperature where as a function of the chemical potential the density assumes a nonzero value. Measuring the spin stiffness we present evidence for a corresponding dynamical critical exponent z close to 2. The low energy O(3) model is conjectured to be described by a massive boson triplet with repulsive interactions. We confirm the universal square-root behavior expected for such a system at low density (and temperature) and compare our data to the results of Bethe Ansatz solutions of the relativistic and nonrelativistic one-dimensional Bose gas. We also comment on a potential Berezinskii-Kosterlitz-Thouless transition at nonzero density.

  9. Large-Eddy Simulation of the Gust Index in an Urban Area Using the Lattice Boltzmann Method

    NASA Astrophysics Data System (ADS)

    Ahmad, Nurul Huda; Inagaki, Atsushi; Kanda, Manabu; Onodera, Naoyuki; Aoki, Takayuki

    2017-01-01

    We used numerical simulations to investigate the general relationship between urban morphology and the intensity of wind gusts in built-up areas at the pedestrian level. The simulated urban boundary layer developed over a 19.2 km (length) × 4.8 km (width) × 1.0 km (height) simulation domain, with 2-m resolution in all directions, to explicitly resolve the detailed shapes of buildings and the flow at the pedestrian level. This complex computation was accomplished using the lattice Boltzmann method and by implementing a large-eddy simulation model. To generalize the results, a new parameter that expresses the intensity of gusts (the gust index, {tilde{U}}_{ max}) was defined as the local maximum wind speed divided by the freestream velocity. In addition, this parameter was decomposed into the mean wind-speed ratio, {tilde{U}} and turbulent gust ratio, {tilde{U}}^' }} to evaluate the qualities of gusts. These parameters were useful for quantitatively comparing the gust intensities within urban canopies at different locations or even among different experiments. In addition, the entire horizontal domain was subdivided into homogeneous square patches, in which both the simulated gust parameters and the morphological characteristics of building geometries were averaged. This procedure masked the detailed structure of individual buildings but retained the bulk characteristics of the urban morphology. At the pedestrian level, the gust index decreased with increasing building cover. Compared to {tilde{U}} , the quantity {tilde{U}}^' }} notably contributed to the index throughout the range of plan area index (λ _p) values. The dependences of all normalized wind-speed ratios transiently changed at λ _p = 0.28 . In cases where λ _p < 0.28, {tilde{U}} decreased with increasing λ _p , although {tilde{U}}^' }} was almost constant. In cases where λ _p > 0.28, {tilde{U}} was almost constant and {tilde{U}}^' }} decreased with increasing λ _p . This was explained by the

  10. Simulation of dissolution in porous media in three dimensions with lattice Boltzmann, finite-volume, and surface-rescaling methods

    NASA Astrophysics Data System (ADS)

    Gray, F.; Cen, J.; Boek, E. S.

    2016-10-01

    We present a pore-scale dissolution model for the simulation of reactive transport in complex porous media such as those encountered in carbon-storage injection processes. We couple a lattice Boltzmann model for flow calculation with a finite-volume method for solving chemical transport equations, and allow the computational grid to change as mineral surfaces are dissolved according to first-order reaction kinetics. We appraise this scheme for use with high Péclet number flows in three-dimensional geometries and show how the popular first-order convection scheme is affected by severe numerical diffusion when grid Péclet numbers exceed unity, and confirm that this can be overcome relatively easily by using a second-order method in conjunction with a flux-limiter function. We then propose a surface rescaling method which uses parabolic elements to counteract errors in surface area exposed by the Cartesian grid and avoid the use of more complex embedded surface methods when surface reaction kinetics are incorporated. Finally, we compute dissolution in an image of a real porous limestone rock sample injected with HCl for different Péclet numbers and obtain dissolution patterns in concordance with theory and experimental observation. A low injection flow rate was shown to lead to erosion of the pore space concentrated at the face of the rock, whereas a high flow rate leads to wormhole formation.

  11. Numerical simulation of red blood cell behavior in a stenosed arteriole using the immersed boundary-lattice Boltzmann method.

    PubMed

    Vahidkhah, Koohyar; Fatouraee, Nasser

    2012-02-01

    Because of their deformability and tendency to form aggregates, red blood cells (RBCs) immensely affect the hydrodynamic properties of blood flow in microcirculation. In this paper, RBCs' two-dimensional deformation and motion in Poiseuille flow and in a stenosed arteriole is numerically investigated by the immersed boundary-lattice Boltzmann method. The RBCs are modeled as suspended capsules of fluid in plasma flow. A neo-Hookean elastic model with bending resistance is utilized for the RBC membrane. Also, the suspending plasma is modeled as an incompressible Newtonian fluid. To take the effects of aggregation and dissociation of RBCs into account, intercellular interaction is modeled by the Morse potential. The effects of essential parameters namely, mechanical resistance of the RBC membrane, plasma viscous forces, and cell membrane adhesion strength on RBC behavior are presented. Motions and deformations of RBCs in a stenosis and the effects of the stenosed zone on the behavior of cell aggregates were also simulated and analyzed in this study.

  12. Lattice Boltzmann simulations of three-dimensional incompressible flows in a four-sided lid driven cavity

    NASA Astrophysics Data System (ADS)

    Li, Cheng Gong; P-Y Maa, Jerome

    2017-04-01

    Numerical study on three-dimensional (3D), incompressible, four-sided lid (FSL) driven cavity flows has been conducted to show the effects of the transverse aspect ratio, K, on the flow field by using a multiple relaxation time lattice Boltzmann equation. The top wall is driven from left to right, the left wall is moved downward, whereas the right wall is driven upward, and the bottom wall is moved from right to left, all the four moving walls have the same speed and the others boundaries are fixed. Numerical computations are performed for several Reynolds numbers for laminar flows, up to 1000, with various transverse aspect ratios. The flow can reach a steady state and the flow pattern is symmetric with respect to the two cavity diagonals (i.e., the center of the cavity). At Reynolds number = 300, the flow structures of the 3D FSL cavity flow at steady state with various transverse aspect ratio, i.e., 3, 2, 1, 0.75, 0.5 and 0.25 only show the unstable symmetrical flow pattern. The stable asymmetrical flow pattern could be reproduced only by increasing the Reynolds number that is above a critical value which is dependent on the aspect ratio. It is found that an aspect ratio of more than 5 is needed to reproduce flow patterns, both symmetric and asymmetric flows, simulated by using 2D numerical models.

  13. Lattice Boltzmann simulations of supercritical CO2-water drainage displacement in porous media: CO2 saturation and displacement mechanism.

    PubMed

    Yamabe, Hirotatsu; Tsuji, Takeshi; Liang, Yunfeng; Matsuoka, Toshifumi

    2015-01-06

    CO2 geosequestration in deep aquifers requires the displacement of water (wetting phase) from the porous media by supercritical CO2 (nonwetting phase). However, the interfacial instabilities, such as viscous and capillary fingerings, develop during the drainage displacement. Moreover, the burstlike Haines jump often occurs under conditions of low capillary number. To study these interfacial instabilities, we performed lattice Boltzmann simulations of CO2-water drainage displacement in a 3D synthetic granular rock model at a fixed viscosity ratio and at various capillary numbers. The capillary numbers are varied by changing injection pressure, which induces changes in flow velocity. It was observed that the viscous fingering was dominant at high injection pressures, whereas the crossover of viscous and capillary fingerings was observed, accompanied by Haines jumps, at low injection pressures. The Haines jumps flowing forward caused a significant drop of CO2 saturation, whereas Haines jumps flowing backward caused an increase of CO2 saturation (per injection depth). We demonstrated that the pore-scale Haines jumps remarkably influenced the flow path and therefore equilibrium CO2 saturation in crossover domain, which is in turn related to the storage efficiency in the field-scale geosequestration. The results can improve our understandings of the storage efficiency by the effects of pore-scale displacement phenomena.

  14. Modeling of composite latex particle morphology by off-lattice Monte Carlo simulation.

    PubMed

    Duda, Yurko; Vázquez, Flavio

    2005-02-01

    Composite latex particles have shown a great range of applications such as paint resins, varnishes, water borne adhesives, impact modifiers, etc. The high-performance properties of this kind of materials may be explained in terms of a synergistical combination of two different polymers (usually a rubber and a thermoplastic). A great variety of composite latex particles with very different morphologies may be obtained by two-step emulsion polymerization processes. The formation of specific particle morphology depends on the chemical and physical nature of the monomers used during the synthesis, the process temperature, the reaction initiator, the surfactants, etc. Only a few models have been proposed to explain the appearance of the composite particle morphologies. These models have been based on the change of the interfacial energies during the synthesis. In this work, we present a new three-component model: Polymer blend (flexible and rigid chain particles) is dispersed in water by forming spherical cavities. Monte Carlo simulations of the model in two dimensions are used to determine the density distribution of chains and water molecules inside the suspended particle. This approach allows us to study the dependence of the morphology of the composite latex particles on the relative hydrophilicity and flexibility of the chain molecules as well as on their density and composition. It has been shown that our simple model is capable of reproducing the main features of the various morphologies observed in synthesis experiments.

  15. On-lattice agent-based simulation of populations of cells within the open-source Chaste framework.

    PubMed

    Figueredo, Grazziela P; Joshi, Tanvi V; Osborne, James M; Byrne, Helen M; Owen, Markus R

    2013-04-06

    Over the years, agent-based models have been developed that combine cell division and reinforced random walks of cells on a regular lattice, reaction-diffusion equations for nutrients and growth factors; and ordinary differential equations for the subcellular networks regulating the cell cycle. When linked to a vascular layer, this multiple scale model framework has been applied to tumour growth and therapy. Here, we report on the creation of an agent-based multi-scale environment amalgamating the characteristics of these models within a Virtual Physiological Human (VPH) Exemplar Project. This project enables reuse, integration, expansion and sharing of the model and relevant data. The agent-based and reaction-diffusion parts of the multi-scale model have been implemented and are available for download as part of the latest public release of Chaste (Cancer, Heart and Soft Tissue Environment; http://www.cs.ox.ac.uk/chaste/), part of the VPH Toolkit (http://toolkit.vph-noe.eu/). The environment functionalities are verified against the original models, in addition to extra validation of all aspects of the code. In this work, we present the details of the implementation of the agent-based environment, including the system description, the conceptual model, the development of the simulation model and the processes of verification and validation of the simulation results. We explore the potential use of the environment by presenting exemplar applications of the 'what if' scenarios that can easily be studied in the environment. These examples relate to tumour growth, cellular competition for resources and tumour responses to hypoxia (low oxygen levels). We conclude our work by summarizing the future steps for the expansion of the current system.

  16. Stability and dynamics of droplets on patterned substrates: insights from experiments and lattice Boltzmann simulations.

    PubMed

    Varnik, F; Gross, M; Moradi, N; Zikos, G; Uhlmann, P; Müller-Buschbaum, P; Magerl, D; Raabe, D; Steinbach, I; Stamm, M

    2011-05-11

    The stability and dynamics of droplets on solid substrates are studied both theoretically and via experiments. Focusing on our recent achievements within the DFG-priority program 1164 (Nano- and Microfluidics), we first consider the case of (large) droplets on the so-called gradient substrates. Here the term gradient refers to both a change of wettability (chemical gradient) or topography (roughness gradient). While the motion of a droplet on a perfectly flat substrate upon the action of a chemical gradient appears to be a natural consequence of the considered situation, we show that the behavior of a droplet on a gradient of topography is less obvious. Nevertheless, if care is taken in the choice of the topographic patterns (in order to reduce hysteresis effects), a motion may be observed. Interestingly, in this case, simple scaling arguments adequately account for the dependence of the droplet velocity on the roughness gradient (Moradi et al 2010 Europhys. Lett. 89 26006). Another issue addressed in this paper is the behavior of droplets on hydrophobic substrates with a periodic arrangement of square shaped pillars. Here, it is possible to propose an analytically solvable model for the case where the droplet size becomes comparable to the roughness scale (Gross et al 2009 Europhys. Lett. 88 26002). Two important predictions of the model are highlighted here. (i) There exists a state with a finite penetration depth, distinct from the full wetting (Wenzel) and suspended (Cassie-Baxter, CB) states. (ii) Upon quasi-static evaporation, a droplet initially on the top of the pillars (CB state) undergoes a transition to this new state with a finite penetration depth but then (upon further evaporation) climbs up the pillars and goes back to the CB state again. These predictions are confirmed via independent numerical simulations. Moreover, we also address the fundamental issue of the internal droplet dynamics and the terminal center of mass velocity on a flat substrate.

  17. Stability and dynamics of droplets on patterned substrates: insights from experiments and lattice Boltzmann simulations

    NASA Astrophysics Data System (ADS)

    Varnik, F.; Gross, M.; Moradi, N.; Zikos, G.; Uhlmann, P.; Müller-Buschbaum, P.; Magerl, D.; Raabe, D.; Steinbach, I.; Stamm, M.

    2011-05-01

    The stability and dynamics of droplets on solid substrates are studied both theoretically and via experiments. Focusing on our recent achievements within the DFG-priority program 1164 (Nano- and Microfluidics), we first consider the case of (large) droplets on the so-called gradient substrates. Here the term gradient refers to both a change of wettability (chemical gradient) or topography (roughness gradient). While the motion of a droplet on a perfectly flat substrate upon the action of a chemical gradient appears to be a natural consequence of the considered situation, we show that the behavior of a droplet on a gradient of topography is less obvious. Nevertheless, if care is taken in the choice of the topographic patterns (in order to reduce hysteresis effects), a motion may be observed. Interestingly, in this case, simple scaling arguments adequately account for the dependence of the droplet velocity on the roughness gradient (Moradi et al 2010 Europhys. Lett. 89 26006). Another issue addressed in this paper is the behavior of droplets on hydrophobic substrates with a periodic arrangement of square shaped pillars. Here, it is possible to propose an analytically solvable model for the case where the droplet size becomes comparable to the roughness scale (Gross et al 2009 Europhys. Lett. 88 26002). Two important predictions of the model are highlighted here. (i) There exists a state with a finite penetration depth, distinct from the full wetting (Wenzel) and suspended (Cassie-Baxter, CB) states. (ii) Upon quasi-static evaporation, a droplet initially on the top of the pillars (CB state) undergoes a transition to this new state with a finite penetration depth but then (upon further evaporation) climbs up the pillars and goes back to the CB state again. These predictions are confirmed via independent numerical simulations. Moreover, we also address the fundamental issue of the internal droplet dynamics and the terminal center of mass velocity on a flat substrate.

  18. Numerical simulation of distribution of neutrophils in a lattice alveolar capillary network.

    PubMed

    Shirai, Atsushi; Hayase, Toshiyuki

    2009-02-28

    Neutrophils are known to be retained in narrow pulmonary capillaries, even in normal lungs, due to their low deformability, resulting in a higher concentration than that in systemic circulation. In this study, to obtain a fundamental understanding of the behavior of neutrophils, we simplified an alveolar capillary network to a rectangular grid of short capillary segments and numerically investigated the flow of a suspension of neutrophils and plasma through the capillary network for various concentrations of the suspension, Csus, injected into the network. The cells traveled limited preferential paths in the network while Csus was low. Retention of a cell or cells induced plugging of the segment with a cessation of blood flow, and as the result of the changed plasma flow field caused by such plugging, the cells took various routes differing from the preferential paths. A low incidence of plugging helped to accelerate the cells flowing in the network with tight segments, resulting in a decrease in their mean transit time through the network as compared with the case of a single-cell transit. On the contrary, however, an increasing incidence of plugging induced backward motion of the cells and a resultant increase in the mean transit time. The time-averaged number of cells in the network increased with the increase in Csus, and the fractional residence time of cells in individual segments approached a constant. This means that a high concentration of neutrophils facilitates their uniform distribution in the network. However, the ratio between the time-averaged concentration of the cells in the network and Csus decreased and our numerical simulation did not reach the experimentally obtained value. This implies that, in a real alveolar capillary bed, plasma leaks through the plugged segments or that the capillary network has bypasses through which the plasma can flow.

  19. Molecular Simulation of Gas Solubility in Nitrile Butadiene Rubber.

    PubMed

    Khawaja, M; Sutton, A P; Mostofi, A A

    2017-01-12

    Molecular simulation is used to compute the solubility of small gases in nitrile butadiene rubber (NBR) with a Widom particle-insertion technique biased by local free volume. The convergence of the method is examined as a function of the number of snapshots upon which the insertions are performed and the number of insertions per snapshot and is compared to the convergence of the unbiased Widom insertion technique. The effect of varying the definition of local free volume is also investigated. The acrylonitrile content of the polymer is altered to examine its influence on the solubility of helium, CO2, and H2O, and the solubilities of polar gases are found to be enhanced relative to those of nonpolar gases, in qualitative agreement with experiment. To probe this phenomenon further, the solubilities are decomposed into contributions from the neighborhoods of different atoms, using a Voronoi cell construction, and a strong bias is found for CO2 and H2O in particular to be situated near nitrogen sites in the elastomer. Temperature is shown to suppress the solubility of CO2 and H2O but to increase that of helium. Increasing pressure is found to suppress the solubility of all gases but at different rates, according to a balance between their molecular sizes and electrostatic interactions with the polymer. These results are relevant to the use of NBR seals at elevated temperatures and pressures, such as in oil and gas wells.

  20. Numerical simulation of rarefied gas flow through a slit

    NASA Technical Reports Server (NTRS)

    Keith, Theo G., Jr.; Jeng, Duen-Ren; De Witt, Kenneth J.; Chung, Chan-Hong

    1990-01-01

    Two different approaches, the finite-difference method coupled with the discrete-ordinate method (FDDO), and the direct-simulation Monte Carlo (DSMC) method, are used in the analysis of the flow of a rarefied gas from one reservoir to another through a two-dimensional slit. The cases considered are for hard vacuum downstream pressure, finite pressure ratios, and isobaric pressure with thermal diffusion, which are not well established in spite of the simplicity of the flow field. In the FDDO analysis, by employing the discrete-ordinate method, the Boltzmann equation simplified by a model collision integral is transformed to a set of partial differential equations which are continuous in physical space but are point functions in molecular velocity space. The set of partial differential equations are solved by means of a finite-difference approximation. In the DSMC analysis, three kinds of collision sampling techniques, the time counter (TC) method, the null collision (NC) method, and the no time counter (NTC) method, are used.