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Sample records for lattice gas simulations

  1. Lattice gas simulations of replicating domains

    SciTech Connect

    Dawson, S.P.; Hasslacher, B.; Pearson, J.E.

    1993-12-31

    We use the lattice gas cellular automation (LGCA) developed to simulate a process of pattern-formation recently observed in reaction-diffusion systems. We study the reaction mechanism, which is an extension of the Selkov model for glycolytic oscillations. We are able to reproduce the self-replicating domains observed in this work. We use the LGCA simulation to estimate the smallest length-scale on which this process can occur under conditions encountered in the cell. These estimates are similar to those obtained for Turing patterns in the same setting.

  2. Lattice gas hydrodynamics: Theory and simulations

    SciTech Connect

    Hasslacher, B.

    1993-01-01

    The first successful application of a microscopic analogy to create a skeleton cellular automaton and analyze it with statistical mechanical tools, was the work of Frisch, Hasslacher and Pomeau on the Navier-Stokes equation in two and three dimensions. This has become a very large research area with lattice gas models and methods being used for both fundamental investigations into the foundations of statistical mechanics and a large number of diverse applications. This present research was devoted to enlarging the fundamental scope of lattice gas models and proved quite successful. Since the beginning of this proposal, cellular automata have been constructed for statistical mechanical models, fluids, diffusion and shock systems in fundamental investigations. In applied areas, there are now excellent lattice gas models for complex flows through porous media, chemical reaction and combustion dynamics, multiphase flow systems, and fluid mixtures with natural boundaries. With extended cellular fluid models, one can do problems with arbitrary pairwise potentials. Recently, these have been applied to such problems as non-newtonian or polymeric liquids and a mixture of immiscible fluids passing through fractal or spongelike media in two and three dimensions. This proposal has contributed to and enlarged the scope of this work.

  3. Lattice gas hydrodynamics: Theory and simulations

    SciTech Connect

    Hasslacher, B.

    1993-01-01

    The first successful application of a microscopic analogy to create a skeleton cellular automaton and analyze it with statistical mechanical tools, was the work of Frisch, Hasslacher and Pomeau on the Navier-Stokes equation in two and three dimensions. This has become a very large research area with lattice gas models and methods being used for both fundamental investigations into the foundations of statistical mechanics and a large number of diverse applications. This present research was devoted to enlarging the fundamental scope of lattice gas models and proved successful. Since the beginning of this proposal, cellular automata have been constructed for statistical mechanical models, fluids, diffusion and shock systems in fundamental investigations. In applied areas, there are now excellent lattice gas models for complex flows through porous media, chemical reaction and combustion dynamics, multiphase flow systems, and fluid mixtures with natural boundaries. With extended cellular fluid models, one can do problems with arbitrary pairwise potentials. Recently, these have been applied to such problems as non-newtonian or polymeric liquids and a mixture of immiscible fluids passing through fractal or spongelike media in two and three dimensions. This proposal has contributed to and enlarged the scope of this work.

  4. Simulation of Wave Motion Using a Lattice Gas Model

    NASA Astrophysics Data System (ADS)

    Buick, J.; Easson, W.; Greated, C.

    1996-02-01

    The lattice gas model for simulating two-phase flow, proposed by Appert and Zaleski, has been modified by the introduction of gravitational interactions and the new model has been used to simulate standing wave patterns on the free surface of a fluid. The results compare well with linear theory.

  5. Lattice-gas approach to semiconductor device simulation

    NASA Astrophysics Data System (ADS)

    Ancona, M. G.

    1990-12-01

    A new approach to semiconductor device simulation is presented which is based on a lattice-gas or cellular-automata model and is quite similar to methods recently explored in fluid dynamics. The approach obtains a stochastic solution to the diffusion-drift partial differential equations describing electron transport in semiconductors. The lattice-gas method appears to be fairly well-suited to electron transport simulation with its ability to handle complex geometry, its ease of programming and its stability being some key advantages. In addition, we show that the structure of the model itself—its Boolean character—leads to a partial inclusion of electron degeneracy effects. Finally, we make a preliminary assessment of the performance of the diffusion-drift lattice-gas model, finding it to be competitive with conventional approaches when its inherent parallelism is fully exploited.

  6. 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.

  7. Lattice gas simulations of dynamical geometry in two dimensions.

    PubMed

    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. 56, 1505 (1986)] and independently by Wolfram, and modified by Boghosian [Philos. Trans. R. Soc. London, Ser. A 360, 333 (2002)]. 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 t(1/3), in agreement with a mean-field prediction. We also present preliminary results on the distribution of curvature for a typical triangulation in these simulations. PMID:21230410

  8. A heterogeneous lattice gas model for simulating pedestrian evacuation

    NASA Astrophysics Data System (ADS)

    Guo, Xiwei; Chen, Jianqiao; Zheng, Yaochen; Wei, Junhong

    2012-02-01

    Based on the cellular automata method (CA model) and the mobile lattice gas model (MLG model), we have developed a heterogeneous lattice gas model for simulating pedestrian evacuation processes in an emergency. A local population density concept is introduced first. The update rule in the new model depends on the local population density and the exit crowded degree factor. The drift D, which is one of the key parameters influencing the evacuation process, is allowed to change according to the local population density of the pedestrians. Interactions including attraction, repulsion, and friction between every two pedestrians and those between a pedestrian and the building wall are described by a nonlinear function of the corresponding distance, and the repulsion forces increase sharply as the distances get small. A critical force of injury is introduced into the model, and its effects on the evacuation process are investigated. The model proposed has heterogeneous features as compared to the MLG model or the basic CA model. Numerical examples show that the model proposed can capture the basic features of pedestrian evacuation, such as clogging and arching phenomena.

  9. Lattice gas hydrodynamics: Theory and simulations. Final report

    SciTech Connect

    Hasslacher, B.

    1993-05-01

    The first successful application of a microscopic analogy to create a skeleton cellular automaton and analyze it with statistical mechanical tools, was the work of Frisch, Hasslacher and Pomeau on the Navier-Stokes equation in two and three dimensions. This has become a very large research area with lattice gas models and methods being used for both fundamental investigations into the foundations of statistical mechanics and a large number of diverse applications. This present research was devoted to enlarging the fundamental scope of lattice gas models and proved quite successful. Since the beginning of this proposal, cellular automata have been constructed for statistical mechanical models, fluids, diffusion and shock systems in fundamental investigations. In applied areas, there are now excellent lattice gas models for complex flows through porous media, chemical reaction and combustion dynamics, multiphase flow systems, and fluid mixtures with natural boundaries. With extended cellular fluid models, one can do problems with arbitrary pairwise potentials. Recently, these have been applied to such problems as non-newtonian or polymeric liquids and a mixture of immiscible fluids passing through fractal or spongelike media in two and three dimensions. This proposal has contributed to and enlarged the scope of this work.

  10. Simulation of non-Abelian lattice gauge fields with a single-component gas

    NASA Astrophysics Data System (ADS)

    Kosior, Arkadiusz; Sacha, Krzysztof

    2014-07-01

    We show that non-Abelian lattice gauge fields can be simulated with a single-component ultra-cold atomic gas in an optical-lattice potential. An optical lattice can be viewed as a Bravais lattice with a N-point basis. An atom located at different points of the basis can be considered as a particle in different internal states. The appropriate engineering of tunneling amplitudes of atoms in an optical lattice allows one to realize U(N) gauge potentials and control a mass of particles that experience such non-Abelian gauge fields. We provide and analyze a concrete example of an optical-lattice configuration that allows for simulation of a static U(2) gauge model with a constant Wilson loop and an adjustable mass of particles. In particular, we observe that the non-zero mass creates large conductive gaps in the energy spectrum, which could be important in the experimental detection of the transverse Hall conductivity.

  11. Lattice Boltzmann simulations of a strongly interacting two-dimensional Fermi gas

    NASA Astrophysics Data System (ADS)

    Brewer, Jasmine; Mendoza, Miller; Young, Ryan E.; Romatschke, Paul

    2016-01-01

    We present fully nonlinear dissipative fluid dynamics simulations of a strongly interacting trapped two-dimensional Fermi gas using a lattice Boltzmann algorithm. We are able to simulate nonharmonic trapping potentials, temperature-dependent viscosities, as well as a discretized version of the ballistic (noninteracting) behavior. Our approach lends itself to direct comparison with experimental data, opening up the possibility of a precision determination of transport coefficients in the strongly interacting Fermi gas. Furthermore, we predict the presence of a strongly damped ("nonhydrodynamic") component in the quadrupole mode, which should be observable experimentally.

  12. 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.

  13. 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.

  14. Lattice gas and lattice Boltzmann computational physics

    SciTech Connect

    Chen, S.

    1993-05-01

    Recent developments of the lattice gas automata method and its extension to the lattice Boltzmann method have provided new computational schemes for solving a variety of partial differential equations and modeling different physics systems. The lattice gas method, regarded as the simplest microscopic and kinetic approach which generates meaningful macroscopic dynamics, is fully parallel and can be easily programmed on parallel machines. In this talk, the author will review basic principles of the lattice gas and lattice Boltzmann method, its mathematical foundation and its numerical implementation. A detailed comparison of the lattice Boltzmann method with the lattice gas technique and other traditional numerical schemes, including the finite-difference scheme and the pseudo-spectral method, for solving the Navier-Stokes hydrodynamic fluid flows, will be discussed. Recent achievements of the lattice gas and the the lattice Boltzmann method and their applications in surface phenomena, spinodal decomposition and pattern formation in chemical reaction-diffusion systems will be presented.

  15. 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.

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

    PubMed

    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

  17. 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

  18. 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. PMID:27176384

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

    NASA Astrophysics Data System (ADS)

    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.

  20. 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.

  1. Lattice gas hydrodynamics: Theory and simulations. Final report, [February 1, 1989--March 31, 1991

    SciTech Connect

    Hasslacher, B.

    1993-05-01

    The first successful application of a microscopic analogy to create a skeleton cellular automaton and analyze it with statistical mechanical tools, was the work of Frisch, Hasslacher and Pomeau on the Navier-Stokes equation in two and three dimensions. This has become a very large research area with lattice gas models and methods being used for both fundamental investigations into the foundations of statistical mechanics and a large number of diverse applications. This present research was devoted to enlarging the fundamental scope of lattice gas models and proved successful. Since the beginning of this proposal, cellular automata have been constructed for statistical mechanical models, fluids, diffusion and shock systems in fundamental investigations. In applied areas, there are now excellent lattice gas models for complex flows through porous media, chemical reaction and combustion dynamics, multiphase flow systems, and fluid mixtures with natural boundaries. With extended cellular fluid models, one can do problems with arbitrary pairwise potentials. Recently, these have been applied to such problems as non-newtonian or polymeric liquids and a mixture of immiscible fluids passing through fractal or spongelike media in two and three dimensions. This proposal has contributed to and enlarged the scope of this work.

  2. 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.

  3. Modeling dynamical geometry with lattice gas automata

    SciTech Connect

    Hasslacher, B.; Meyer, D.A.

    1998-06-27

    Conventional lattice gas automata consist of particles moving discretely on a fixed lattice. While such models have been quite successful for a variety of fluid flow problems, there are other systems, e.g., flow in a flexible membrane or chemical self-assembly, in which the geometry is dynamical and coupled to the particle flow. Systems of this type seem to call for lattice gas models with dynamical geometry. The authors construct such a model on one dimensional (periodic) lattices and describe some simulations illustrating its nonequilibrium dynamics.

  4. Effect of porosity on flow of miscible fluid mixture by a lattice gas Monte Carlo simulation

    NASA Astrophysics Data System (ADS)

    Cueva, Luis; Pandey, Ras; Stauffer, Dietrich; Seyfarth, Ray; Gettrust, Joe; Wood, Warren

    2002-03-01

    Using an interacting lattice gas model, flow of a fluid mixture through porous media is studied in three dimensions. The porous medium is generated by a random distribution of barriers (sediments) on a discrete lattice with porosity p above the percolation threshold p_c. The fluid mixture consists of constituents A and B with their mass ratios, 1, 1/2, 1/3, etc. We consider a set of interactions: AB attractive, AA and BB repulsive, A and B with pore attractive, and a hard-core interaction with the sediment barrier. A source of fluid mixture is connected to the bottom where the fluid constituents may enter the porous matrix but they can escape the system from bottom or top. The Metropolis algorithm is used to move fluid particles. While the sedimentation is caused by the gravity, the concentration gradient drives the fluid from bottom to top. The flow rate density is examined as a function of porosity and is found to scale with p-pc with a power-law exponent close to 2.

  5. Lattice-Boltzmann simulation for pressure driven microscale gas flows in transition regime

    NASA Astrophysics Data System (ADS)

    Yue, Xiang-Ji; Wu, Ze-Huan; Ba, Yao-Shuai; Lu, Yan-Jun; Zhu, Zhi-Peng; Ba, De-Chun

    2015-09-01

    This paper carries out numerical simulation for pressure driven microscale gas flows in transition flow regime. The relaxation time of LBM model was modified with the application of near wall effective mean free path combined with a combination of Bounce-back and Specular Reflection (BSR) boundary condition. The results in this paper are more close to those of DSCM and IP-DSCM compared with the results obtained by other LBM models. The calculation results show that in transition regime, with the increase of Knudsen number, the dimensionless slip velocity at the wall significantly increases, but the maximum linear deviation of nonlinear pressure distribution gradually decreases.

  6. 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. PMID:26764830

  7. 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.

  8. 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

  9. Generalized hydrodynamic transport in lattice-gas automata

    NASA Technical Reports Server (NTRS)

    Luo, Li-Shi; Chen, Hudong; Chen, Shiyi; Doolen, Gary D.; Lee, Yee-Chun

    1991-01-01

    The generalized hydrodynamics of two-dimensional lattice-gas automata is solved analytically in the linearized Boltzmann approximation. The dependence of the transport coefficients (kinematic viscosity, bulk viscosity, and sound speed) upon wave number k is obtained analytically. Anisotropy of these coefficients due to the lattice symmetry is studied for the entire range of wave number, k. Boundary effects due to a finite mean free path (Knudsen layer) are analyzed, and accurate comparisons are made with lattice-gas simulations.

  10. Generalized hydrodynamic transport in lattice-gas automata

    SciTech Connect

    Luo, L. School of Physics, Georgia Institute of Technology, Atlanta, Georgia 30332-0430 ); Chen, H. Department of Physics, Dartmouth College, Hanover, New Hampshire 03755 ); Chen, S. Bartol Research Institute, University of Delaware, Newark, Delaware 19716 ); Doolen, G.D.; Lee, Y. )

    1991-06-15

    The generalized hydrodynamics of two-dimensional lattice-gas automata is solved analytically in the linearized Boltzmann approximation. The dependence of the transport coefficients (kinematic viscosity, bulk viscosity, and sound speed) upon wave number {bold k} is obtained analytically. Anisotropy of these coefficients due to the lattice symmetry is studied for the entire range of wave number, {bold k}. Boundary effects due to a finite mean free path (Knudsen layer) are analyzed, and accurate comparisons are made with lattice-gas simulations.

  11. Lattice Simulations and Infrared Conformality

    DOE PAGESBeta

    Appelquist, Thomas; Fleming, George T.; Lin, Meifeng; Neil, Ethan T.; Schaich, David A

    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

  12. Lattice Simulations and Infrared Conformality

    SciTech Connect

    Appelquist, Thomas; Fleming, George T.; Lin, Meifeng; Neil, Ethan T.; Schaich, David A

    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 it does work well for another theory expected to be infrared conformal.

  13. Lattice-gas automata for the Navier-Stokes equation

    NASA Astrophysics Data System (ADS)

    Frisch, U.; Hasslacher, B.; Pomeau, Y.

    1986-04-01

    It is shown that a class of deterministic lattice gases with discrete Boolean elements simulates the Navier-Stokes equations, and can be used to design simple, massively parallel computing machines. A hexagonal lattice gas (HLG) model consisting of a triangular lattice with hexagonal symmetry is developed, and is shown to lead to the two-dimensional Navier-Stokes equations. The three-dimensional formulation is obtained by a splitting method in which the nonlinear term in the three-dimensional Navier-Stokes equation is recasts as the sum of two terms, each containing spurious elements and each realizable on a different lattice. Freed slip and rigid boundary conditions are easily implemented. It is noted that lattice-gas models must be run at moderate Mach numbers to remain incompressible, and to avoid spurious high-order nonlinear terms. The model gives a concrete hydrodynamical example of how cellular automata can be used to simulate classical nonlinear fields.

  14. Comparison between finite volume and lattice-Boltzmann method simulations of gas-fluidised beds: bed expansion and particle-fluid interaction force

    NASA Astrophysics Data System (ADS)

    Third, J. R.; Chen, Y.; Müller, C. R.

    2016-07-01

    Lattice-Boltzmann method (LBM) simulations of a gas-fluidised bed have been performed. In contrast to the current state-of-the-art coupled computational fluid dynamics-discrete element method (CFD-DEM) simulations, the LBM does not require a closure relationship for the particle-fluid interaction force. Instead, the particle-fluid interaction can be calculated directly from the detailed flow profile around the particles. Here a comparison is performed between CFD-DEM and LBM simulations of a small fluidised bed. Simulations are performed for two different values of the superficial gas velocity and it is found that the LBM predicts a larger bed expansion for both flowrates. Furthermore the particle-fluid interaction force obtained for LBM simulations is compared to the force which would be predicted by a CFD-DEM model under the same conditions. On average the force predicted by the CFD-DEM closure relationship is found to be significantly smaller than the force obtained from the LBM.

  15. 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

  16. 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.

  17. 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.

  18. 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.

  19. Fast Lattice Monte Carlo Simulations of Polymers

    NASA Astrophysics Data System (ADS)

    Wang, Qiang; Zhang, Pengfei

    2014-03-01

    The recently proposed fast lattice Monte Carlo (FLMC) simulations (with multiple occupancy of lattice sites (MOLS) and Kronecker δ-function interactions) give much faster/better sampling of configuration space than both off-lattice molecular simulations (with pair-potential calculations) and conventional lattice Monte Carlo simulations (with self- and mutual-avoiding walk and nearest-neighbor interactions) of polymers.[1] Quantitative coarse-graining of polymeric systems can also be performed using lattice models with MOLS.[2] Here we use several model systems, including polymer melts, solutions, blends, as well as confined and/or grafted polymers, to demonstrate the great advantages of FLMC simulations in the study of equilibrium properties of polymers.

  20. Nondestructive imaging of an ultracold lattice gas

    NASA Astrophysics Data System (ADS)

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

    2014-09-01

    We demonstrate the nondestructive imaging of a lattice gas of ultracold bosons. Atomic fluorescence is induced in the simultaneous presence of degenerate Raman sideband cooling. The combined influence of these processes controllably cycles an atom between a dark state and a fluorescing state while eliminating heating and loss. Through spatially resolved sideband spectroscopy following the imaging sequence, we demonstrate the efficacy of this imaging technique in various regimes of lattice depth and fluorescence acquisition rate. Our work provides an important extension of quantum gas imaging to the nondestructive detection, control, and manipulation of atoms in optical lattices. In addition, our technique can also be extended to atomic species that are less amenable to molasses-based lattice imaging.

  1. Lattice kinetic simulation of nonisothermal magnetohydrodynamics.

    PubMed

    Chatterjee, Dipankar; Amiroudine, Sakir

    2010-06-01

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

  2. Lattice Gas Model with Nonlocal Interactions

    NASA Astrophysics Data System (ADS)

    Das, Shankar P.

    We analyze the nature of the hydrodynamic modes in a Lattice Gas Automata (LGA) model defined on a hexagonal lattice and having nonlocal interactions of attractive and repulsive type simultaneously. The model is similar in spirit to the liquid gas model of Appert and Zaleski [Phys. Rev. Lett. 64, 1 (1990)]. The phase diagram for the model is computed using the kinetic pressure. The dynamics is studied with a mean field type approach in the Boltzmann approximation ignoring effects of correlated collisions. We compute the transport coefficients and the speed of sound propagation. The presence of attractive interactions show increase in the transport coefficients at intermediate densities.

  3. Lattice gas simulation of oxygen ordering in YBa sub 2 Cu sub 3 O sub 6+x showing dynamical scaling

    SciTech Connect

    Poulsen, H.F.; Andersen, J.V.; Mouritsen, O.G. ); Andersen, N.H. ); Bohr, H. )

    1991-05-20

    This paper reports on a 2-dimensional anisotropic lattice model for the oxygen ordering in the high T{sub c} superconductor of the YBa{sub 2}Cu{sub 3}O{sub 7{minus}x} type shown to exhibit and ordering dynamics that obey algebraic growth laws which depend on whether it is an Ortho-I or Ortho-II phase. It is possible to relate this dynamical scaling behavior to a similar scaling in the experimentally observed temporal variation of the superconductivity transition temperature and hence suggesting a specific coupling between the coherence of oxygen order in the basal Cu-O planes and the superconducting state. Furthermore it is possible to explain the variation in the transition temperature with the oxygen density x by a phase mixing model of Ortho-II/Ortho-I domains and an assumption about the charge transfer between the basal and superconducting plane.

  4. Optical Lattices With Quantum Gas Microscope

    NASA Astrophysics Data System (ADS)

    Peng, Amy Wan-Chih

    In this thesis, we demonstrate how the recent achievement of single site resolution using the "Quantum Gas Microscope" can be integrated with a system of ultra-cold atoms in a two dimensional optical lattice, to facilitate the study of condensed matter Hamiltonians in the strongly interacting regime. With the combination of magnetic and optical manipulation of atoms, we show how to reproducibly generate cold two dimensional Bose Einstein Condensates of 87Rb situated at the focus of our "Quantum Gas Microscope", allowing us to utilise the high numerical aperture for both lattice generation and single atom detection. As a first demonstration of the type of study we can perform with this apparatus, we implement the Bose-Hubbard Hamiltonian and give some evidence of the superfluid to Mott insulator transition in this system, seen on the single lattice site level.

  5. Quantum lattice gas algorithm for the telegraph equation

    NASA Astrophysics Data System (ADS)

    Coffey, Mark W.; Colburn, Gabriel G.

    2009-06-01

    The telegraph equation combines features of both the diffusion and wave equations and has many applications to heat propagation, transport in disordered media, and elsewhere. We describe a quantum lattice gas algorithm (QLGA) for this partial differential equation with one spatial dimension. This algorithm generalizes one previously known for the diffusion equation. We present an analysis of the algorithm and accompanying simulation results. The QLGA is suitable for simulation on combined classical-quantum computers.

  6. A lattice gas model for thermohydrodynamics

    SciTech Connect

    Chen, Shiyi; Chen, Hudong; Doolen, G.D.; Gutman, S.; Lee, M.

    1990-05-03

    The FHP lattice gas model is extended to include a temperature variable in order to study thermohydrodynamics. The compressible Navier-Stokes equations are derived using a Chapman-Enskog expansion. Heat conduction and convention problems are investigated, including Benard convention. It is shown that the usual FHP rescaling procedure can be avoided by controlling the temperature. 20 refs., 12 figs.

  7. 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.

  8. A Lattice Boltzmann Method for Turbomachinery Simulations

    NASA Technical Reports Server (NTRS)

    Hsu, A. T.; Lopez, I.

    2003-01-01

    Lattice Boltzmann (LB) Method is a relatively new method for flow simulations. The start point of LB method is statistic mechanics and Boltzmann equation. The LB method tries to set up its model at molecular scale and simulate the flow at macroscopic scale. LBM has been applied to mostly incompressible flows and simple geometry.

  9. 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

  10. Realistic multisite lattice-gas modeling and KMC simulation of catalytic surface reactions: Kinetics and multiscale spatial behavior for CO-oxidation on metal (100) surfaces

    SciTech Connect

    Liu, Dajiang; 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 (100) or M(100) 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(100) and O/M(100), as well as the interaction and reaction between different reactant species in mixed adlayers, such as (CO + O)/M(100). 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(100) and O/M(100) reactant adlayers. In addition, they are also applied to predict mixed (CO + O)/M(100) 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 data. Furthermore

  11. A quantum gas of polar molecules in an optical lattice

    NASA Astrophysics Data System (ADS)

    Moses, Steven A.

    Ultracold polar molecules, because of their long-range, spatially anisotropic interactions, are a new quantum system in which to study novel many-body phenomena. In our lab, we have produced the first quantum gas of 40K 87Rb polar molecules. These molecules were found to undergo exothermic chemical reactions, and this led to interesting studies of chemistry near absolute zero. By creating the molecules at individual sites of a 3D optical lattice, we completely suppress these chemical reactions, and the polar molecule gas becomes stable and lives for tens of seconds. This thesis documents our efforts to explore coherent, many-body phenomena resulting from long-range dipolar interactions in the lattice. By encoding a spin-1/2 system in the rotational states of the molecules, we were able to realize spin-exchange interactions based on a spin Hamiltonian, which is one of the first steps in studying quantum magnetism with polar molecules. While this study was the first realization of such coherent dipolar interactions with polar molecules in a lattice, its full potential was limited by the low lattice filling fractions. Using our ability to exquisitely control the initial atomic gas mixture, we loaded a Mott insulator of Rb and a band insulator of K into the lattice. This quantum synthesis approach led to significantly higher molecular filling fractions and represents the first fully connected system of polar molecules in an optical lattice. This low-entropy quantum gas of polar molecules opens the door to interesting quantum simulations, which should be attainable in the next generation of the experiment.

  12. Expansion of a Quantum Gas Released from an Optical Lattice

    SciTech Connect

    Gerbier, F.; Trotzky, S.; Schnorrberger, U.; Thompson, J. D.; Bloch, I.; Foelling, S.; Widera, A.; Pollet, L.; Troyer, M.; Capogrosso-Sansone, B.; Prokof'ev, N. V.; Svistunov, B. V.

    2008-10-10

    We analyze the interference pattern produced by ultracold atoms released from an optical lattice, commonly interpreted as the momentum distributions of the trapped quantum gas. We show that for finite times of flight the resulting density distribution can, however, be significantly altered, similar to a near-field diffraction regime in optics. We illustrate our findings with a simple model and realistic quantum Monte Carlo simulations for bosonic atoms and compare the latter to experiments.

  13. Expansion of a Quantum Gas Released from an Optical Lattice

    NASA Astrophysics Data System (ADS)

    Gerbier, F.; Trotzky, S.; Fölling, S.; Schnorrberger, U.; Thompson, J. D.; Widera, A.; Bloch, I.; Pollet, L.; Troyer, M.; Capogrosso-Sansone, B.; Prokof'Ev, N. V.; Svistunov, B. V.

    2008-10-01

    We analyze the interference pattern produced by ultracold atoms released from an optical lattice, commonly interpreted as the momentum distributions of the trapped quantum gas. We show that for finite times of flight the resulting density distribution can, however, be significantly altered, similar to a near-field diffraction regime in optics. We illustrate our findings with a simple model and realistic quantum Monte Carlo simulations for bosonic atoms and compare the latter to experiments.

  14. 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.

  15. Toward lattice QCD simulation on AP1000

    NASA Astrophysics Data System (ADS)

    Ohta, Shigemi

    AP1000 is Fujitsu Laboratory's experimental parallel computer consisting of up to 1024 microcomputers called cells. It is found that each AP1000 cell can sustain two to three megaflops computational speed for full QCD lattice numerical simulations in IEEE 64-bit floating point format

  16. 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.

  17. Quantum mechanics of lattice gas automata: One-particle plane waves and potentials

    SciTech Connect

    Meyer, D.A.

    1997-05-01

    Classical lattice gas automata effectively simulate physical processes, such as diffusion and fluid flow (in certain parameter regimes), despite their simplicity at the microscale. Motivated by current interest in quantum computation we recently defined {ital quantum} lattice gas automata; in this paper we initiate a project to analyze which physical processes these models can effectively simulate. Studying the single particle sector of a one-dimensional quantum lattice gas we find discrete analogs of plane waves and wave packets, and then investigate their behavior in the presence of inhomogeneous potentials. {copyright} {ital 1997} {ital The American Physical Society}

  18. 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. PMID:26465581

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

    NASA Astrophysics Data System (ADS)

    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 16 K ×8 K 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.

  20. Simulating quantum transport for a quasi-one-dimensional Bose gas in an optical lattice: the choice of fluctuation modes in the truncated Wigner approximation

    NASA Astrophysics Data System (ADS)

    Xiong, Bo; Yang, Tao; Benedict, Keith A.

    2013-07-01

    We study the effect of quantum fluctuations on the dynamics of a quasi-one-dimensional Bose gas in an optical lattice at zero temperature using the truncated Wigner approximation with a variety of basis sets for the initial fluctuation modes. The initial spatial distributions of the quantum fluctuations are very different when using a limited number of plane-wave (PW), simple-harmonic-oscillator (SHO) and self-consistently determined Bogoliubov (SCB) modes. The short-time transport properties of the Bose gas, characterized by the phase coherence in the PW basis, are distinct from those gained using the SHO and SCB basis. The calculations using the SCB modes predict greater phase decoherence and stronger number fluctuations than the other choices. Furthermore, we observe that the use of PW modes overestimates the extent to which atoms are expelled from the core of the cloud, while the use of the other modes only breaks the cloud structure slightly, which is in agreement with the experimental observations by Fertig et al (2005 Phys. Rev. Lett. 94 120403).

  1. Lattice location of deuterium in plasma and gas charged Mg doped GaN

    SciTech Connect

    Wampler, W.R.; Barbour, J.C.; Seager, C.H.; Myers, S.M. Jr.; Wright, A.F.; Han, J.

    1999-12-02

    The authors have used ion channeling to examine the lattice configuration of deuterium in Mg doped GaN grown by MOCVD. The deuterium is introduced both by exposure to deuterium gas and to ECR plasmas. A density functional approach including lattice relaxation, was used to calculate total energies for various locations and charge states of hydrogen in the wurtzite Mg doped GaN lattice. Computer simulations of channeling yields were used to compare results of channeling measurements with calculated yields for various predicted deuterium lattice configurations.

  2. 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.

  3. Monte Carlo simulations of lattice gauge theories

    SciTech Connect

    Rebbi, C

    1980-02-01

    Monte Carlo simulations done for four-dimensional lattice gauge systems are described, where the gauge group is one of the following: U(1); SU(2); Z/sub N/, i.e., the subgroup of U(1) consisting of the elements e 2..pi..in/N with integer n and N; the eight-element group of quaternions, Q; the 24- and 48-element subgroups of SU(2), denoted by T and O, which reduce to the rotation groups of the tetrahedron and the octahedron when their centers Z/sub 2/, are factored out. All of these groups can be considered subgroups of SU(2) and a common normalization was used for the action. The following types of Monte Carlo experiments are considered: simulations of a thermal cycle, where the temperature of the system is varied slightly every few Monte Carlo iterations and the internal energy is measured; mixed-phase runs, where several Monte Carlo iterations are done at a few temperatures near a phase transition starting with a lattice which is half ordered and half disordered; measurements of averages of Wilson factors for loops of different shape. 5 figures, 1 table. (RWR)

  4. Modified lattice Boltzmann method for compressible fluid simulations.

    PubMed

    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. PMID:11415085

  5. Two relaxation time lattice Boltzmann model for rarefied gas flows

    NASA Astrophysics Data System (ADS)

    Esfahani, Javad Abolfazli; Norouzi, Ali

    2014-01-01

    In this paper, the lattice Boltzmann equation (LBE) with two relaxation times (TRT) is implemented in order to study gaseous flow through a long micro/nano-channel. A new relation is introduced for the reflection factor in the bounce-back/specular reflection (BSR) boundary condition based on the analytical solution of the Navier-Stokes equations. The focus of the present study is on comparing TRT with the other LBE models called multiple relaxation times (MRT) and single relaxation time (SRT) in simulation of rarefied gas flows. After a stability analysis for the TRT and SRT models, the numerical results are presented and validated by the analytical solution of the Navier-Stokes equations with slip boundary condition, direct simulation of Monte Carlo (DSMC) and information preservation (IP) method. The effect of various gases on flow behavior is also investigated by using the variable hard sphere (VHS) model through the symmetrical relaxation time.

  6. 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.

  7. Lattice-Boltzmann Simulation of Tablet Disintegration

    NASA Astrophysics Data System (ADS)

    Jiang, Jiaolong; Sun, Ning; Gersappe, Dilip

    Using the lattice-Boltzmann method, we developed a 2D model to study the tablet disintegration involving the swelling and wicking mechanisms. The surface area and disintegration profile of each component were obtained by tracking the tablet structure in the simulation. Compared to pure wicking, the total surface area is larger for swelling and wicking, which indicates that the swelling force breaks the neighboring bonds. The disintegration profiles show that the tablet disintegrates faster than pure wicking, and there are more wetted active pharmaceutical ingredient particles distributed on smaller clusters. Our results indicate how the porosity would affect the disintegration process by changing the wetting area of the tablet as well as by changing the swelling force propagation.

  8. 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.

  9. Quantum learning in a quantum lattice gas computer

    NASA Astrophysics Data System (ADS)

    Behrman, Elizabeth; Steck, James

    2015-04-01

    Quantum lattice gas is the logical generalization of quantum cellular automata. At low energy the dynamics are well described by the Gross-Pitaevskii equation in the mean field limit, which is an effective nonlinear interaction model of a Bose-Einstein condensate. In previous work, we have shown in simulation that both spatial and temporal models of quantum learning computers can be used to ``design'' non-trivial quantum algorithms. The advantages of quantum learning over the usual practice of using quantum gate building blocks are, first, the rapidity with which the problem can be solved, without having to decompose the problem; second, the fact that our technique can be used readily even when the problem, or the operator, is not well understood; and, third, that because the interactions are a natural part of the physical system, connectivity is automatic. The advantage to quantum learning obviously grows with the size and the complexity of the problem. We develop and present our learning algorithm as applied to the mean field lattice gas equation, and present a few preliminary results.

  10. Quantum learning for a quantum lattice gas computer

    NASA Astrophysics Data System (ADS)

    Behrman, Elizabeth; Steck, James

    2015-03-01

    Quantum lattice gas is the logical generalization of quantum cellular automata. In low energy the dynamics are well described by the Gross-Pitaevskii equation in the mean field limit, which is an effective nonlinear interaction model of a Bose-Einstein condensate. In previous work, we have shown in simulation that both spatial and temporal models of quantum learning computers can be used to ``design'' non-trivial quantum algorithms. The advantages of quantum learning over the usual practice of using quantum gate building blocks are, first, the rapidity with which the problem can be solved, without having to decompose the problem; second, the fact that our technique can be used readily even when the problem, or the operator, is not well understood; and, third, that because the interactions are a natural part of the physical system, connectivity is automatic. The advantage to quantum learning obviously grows with the size and the complexity of the problem. We develop and present our learning algorithm as applied to the mean field lattice gas equation, and present a few preliminary results.

  11. 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

  12. Ferromagnetism of a Repulsive Atomic Fermi Gas in an Optical Lattice: A Quantum Monte Carlo Study

    NASA Astrophysics Data System (ADS)

    Pilati, Sebastiano; Zintchenko, Ilia; Troyer, Matthias

    2015-05-01

    We investigate the ferromagnetic behavior of a two-component repulsive Fermi gas under the influence of a periodic potential that describes the effect of a 3D optical lattice, using continuous-space quantum Monte Carlo simulations. We find that a shallow optical lattice below half-filling strongly favors the ferromagnetic instability compared to the homogeneous Fermi gas. Instead, in the regime of deep optical lattices and weak interactions, where the conventional description in terms of single-band tight-binding models is reliable, our results indicate that the paramagnetic state is stable, in agreement with previous quantum Monte Carlo simulations of the Hubbard model. Our findings shed light on the important role played by multi-band effects and by interaction-induced hopping in the physics of atomic gases trapped in optical lattices.

  13. Unitary quantum lattice gas representation of 2D quantum turbulence

    NASA Astrophysics Data System (ADS)

    Zhang, Bo; Vahala, George; Vahala, Linda; Soe, Min

    2011-05-01

    Quantum vortex structures and energy cascades are examined for two dimensional quantum turbulence (2D QT) using a special unitary evolution algorithm. The qubit lattice gas (QLG) algorithm, is employed to simulate the weakly-coupled Bose-Einstein condensate (BEC) governed by the Gross-Pitaevskii (GP) equation. A parameter regime is uncovered in which, as in 3D QT, there is a very short Poincare recurrence time. This short recurrence time is destroyed as the nonlinear interaction energy is increased. Energy cascades for 2D QT are considered to examine whether 2D QT exhibits the inverse cascades of 2D classical turbulence. In the parameter regime considered, the spectra analysis reveals no such dual cascades---dual cascades being a hallmark of 2D classical turbulence.

  14. 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.

  15. 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.

  16. 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.

  17. Nonequilibrium quantum magnetism in a dipolar lattice gas.

    PubMed

    de Paz, A; Sharma, A; Chotia, A; Maréchal, E; Huckans, J H; Pedri, P; Santos, L; Gorceix, O; Vernac, L; Laburthe-Tolra, B

    2013-11-01

    We report on the realization of quantum magnetism using a degenerate dipolar gas in an optical lattice. Our system implements a lattice model resembling the celebrated t-J model. It is characterized by a nonequilibrium spinor dynamics resulting from intersite Heisenberg-like spin-spin interactions provided by nonlocal dipole-dipole interactions. Moreover, due to its large spin, our chromium lattice gases constitute an excellent environment for the study of quantum magnetism of high-spin systems, as illustrated by the complex spin dynamics observed for doubly occupied sites. PMID:24237534

  18. Nonequilibrium Quantum Magnetism in a Dipolar Lattice Gas

    NASA Astrophysics Data System (ADS)

    de Paz, A.; Sharma, A.; Chotia, A.; Maréchal, E.; Huckans, J. H.; Pedri, P.; Santos, L.; Gorceix, O.; Vernac, L.; Laburthe-Tolra, B.

    2013-11-01

    We report on the realization of quantum magnetism using a degenerate dipolar gas in an optical lattice. Our system implements a lattice model resembling the celebrated t-J model. It is characterized by a nonequilibrium spinor dynamics resulting from intersite Heisenberg-like spin-spin interactions provided by nonlocal dipole-dipole interactions. Moreover, due to its large spin, our chromium lattice gases constitute an excellent environment for the study of quantum magnetism of high-spin systems, as illustrated by the complex spin dynamics observed for doubly occupied sites.

  19. 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.

  20. 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.

  1. Beyond the Standard Model Physics with Lattice Simulations

    NASA Astrophysics Data System (ADS)

    Rinaldi, Enrico

    2016-03-01

    Lattice simulations of gauge theories are a powerful tool to investigate strongly interacting systems like Quantum ChromoDynamics (QCD). In recent years, the expertise gathered from lattice QCD studies has been used to explore new extensions of the Standard Model of particle physics that include strong dynamics. This change of gear in lattice field theories is related to the growing experimental search for new physics, from accelerator facilites like the Large Hadron Collider (LHC) to dark matter detectors like LUX or ADMX. In my presentation I will explore different plausible scenarios for physics beyond the standard model where strong dynamics play a dominant role and can be tackled by numerical lattice simulations. The importance of lattice field theories is highlighted in the context of dark matter searches and the search for new resonances at the LHC. Acknowledge the support of the DOE under Contract DE-AC52-07NA27344 (LLNL).

  2. Representation and simulation for pyrochlore lattice via Monte Carlo technique

    NASA Astrophysics Data System (ADS)

    Passos, André Luis; de Albuquerque, Douglas F.; Filho, João Batista Santos

    2016-05-01

    This work presents a representation of the Kagome and pyrochlore lattices using Monte Carlo simulation as well as some results of the critical properties. These lattices are composed corner sharing triangles and tetrahedrons respectively. The simulation was performed employing the Cluster Wolf Algorithm for the spin updates through the standard ferromagnetic Ising Model. The determination of the critical temperature and exponents was based on the Histogram Technique and the Finite-Size Scaling Theory.

  3. Ultracold quantum gases and lattice systems: quantum simulation of lattice gauge theories

    NASA Astrophysics Data System (ADS)

    Wiese, U.-J.

    2013-11-01

    Abelian and non-Abelian gauge theories are of central importance in many areas of physics. In condensed matter physics, Abelian U(1) lattice gauge theories arise in the description of certain quantum spin liquids. In quantum information theory, Kitaev's toric code is a Z(2) lattice gauge theory. In particle physics, Quantum Chromodynamics (QCD), the non-Abelian SU(3) gauge theory of the strong interactions between quarks and gluons, is non-perturbatively regularized on a lattice. Quantum link models extend the concept of lattice gauge theories beyond the Wilson formulation, and are well suited for both digital and analog quantum simulation using ultracold atomic gases in optical lattices. Since quantum simulators do not suffer from the notorious sign problem, they open the door to studies of the real-time evolution of strongly coupled quantum systems, which are impossible with classical simulation methods. A plethora of interesting lattice gauge theories suggests itself for quantum simulation, which should allow us to address very challenging problems, ranging from confinement and deconfinement, or chiral symmetry breaking and its restoration at finite baryon density, to color superconductivity and the real-time evolution of heavy-ion collisions, first in simpler model gauge theories and ultimately in QCD.

  4. On Vectorization for Lattice Based Simulations

    NASA Astrophysics Data System (ADS)

    Shet, Aniruddha G.; Siddharth, K.; Sorathiya, Shahajhan H.; Deshpande, Anand M.; Sherlekar, Sunil D.; Kaul, Bharat; Ansumali, Santosh

    2013-12-01

    We present a vector-friendly blocked computing strategy for the lattice Boltzmann method (LBM). This strategy, along with a recently developed data structure, Structure of Arrays of Structures (SoAoS), is implemented for multi-relaxation type lattice Boltzmann (LB). The proposed methodology enables optimal memory bandwidth utilization in the advection step and high compute efficiency in the collision step of LB implementation. In a dense computing environment, current performance optimization framework for LBM is able to achieve high single-core efficiency.

  5. 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)

  6. Modeling water infiltration in unsaturated porous media by interacting lattice gas-cellular automata

    NASA Astrophysics Data System (ADS)

    di Pietro, L. B.; Melayah, A.; Zaleski, S.

    1994-10-01

    A two-dimensional lattice gas-cellular automaton fluid model with long-range interactions (Appert and Zaleski, 1990) is used to simulate saturated and unsaturated water infiltration in porous media. Water and gas within the porous medium are simulated by applying the dense and the light phase, respectively, of the cellular automaton fluid. Various wetting properties can be modeled when adjusting the corresponding solid-liquid interactions. The lattice gas rules include a gravity force step to allow buoyancy-driven flow. The model handles with ease complex geometries of the solid, and an algorithm for generating random porous media is presented. The results of four types of simulation experiments are presented: (1) We verified Poiseuille's law for steady and saturated flow between two parallel plates. (2) We analyzed transient water infiltration between two parallel plates of varying degrees of saturation and various apertures. (3) Philip's infiltration equation was adequately simulated in an unsaturated porous medium. (4) Infiltration into an aggregated medium containing one vertical parallel crack was simulated. Further applications of this lattice gas method for studying unsaturated flow in porous media are discussed.

  7. Knot invariants and the thermodynamics of lattice gas automata

    SciTech Connect

    Meyer, D.A.

    1992-01-01

    The goal of this project is to build on the understanding of the connections between knot invariants, exactly solvable statistical mechanics models and discrete dynamical systems that we have gained in earlier work, toward an answer to the question of how early and robust thermodynamic behavior appears in lattice gas automata.

  8. Invariance principle for the stochastic Lorentz lattice gas

    SciTech Connect

    Hollander, F. den ); Naudts, J.; Redig, F. )

    1992-03-01

    The authors prove scaling to nondegenerate Brownian motion for the path of a test particle in the stochastic Lorentz lattice gas on Z[sup d] under a weak ergodicity assumption on the scatterer distribution. They prove that recurrence holds almost surely in d [le] 2. Transience in d [ge] 3 remains open.

  9. 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.

  10. Disappearance of quasiparticles in a Bose lattice gas

    NASA Astrophysics Data System (ADS)

    Chen, David; Meldgin, Carolyn; Russ, Philip; DeMarco, Brian; Mueller, Erich

    2016-08-01

    We use a momentum-space hole-burning technique implemented via stimulated Raman transitions to measure the momentum relaxation time for a gas of bosonic atoms trapped in an optical lattice. By changing the lattice potential depth, we observe a smooth crossover between relaxation times larger and smaller than the bandwidth. The latter condition violates the Mott-Ioffe-Regel bound and indicates a breakdown of the quasiparticle picture. We produce a simple kinetic model that quantitatively predicts these relaxation times. Finally, we introduce a cooling technique based upon our hole-burning technique.

  11. Fick's Law in a Random Lattice Lorentz Gas

    NASA Astrophysics Data System (ADS)

    Lefevere, Raphaël

    2015-06-01

    We provide a proof that the stationary macroscopic current of particles in a random lattice Lorentz gas satisfies Fick's law when connected to particles reservoirs. We consider a box on a d + 1-dimensional lattice and when , we show that under a diffusive rescaling of space and time, the probability of finding a current different from its stationary value is exponentially small in time. Its stationary value is given by the conductivity times the difference of chemical potentials of the reservoirs. The proof is based on the fact that in a high dimension, random walks have a small probability of making loops or intersecting each other when starting sufficiently far apart.

  12. 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. PMID:25122264

  13. Lattice Boltzmann simulations of drops colliding with solid surfaces

    NASA Astrophysics Data System (ADS)

    Jia, X.; McLaughlin, J. B.; Kontomaris, K.

    2009-04-01

    Video images of drops colliding with solid surfaces shown by Rioboo et al. (2002) reveal that, for large drop velocities, the drops flatten and form a ring structure before receding and, in some cases, rebounding from the surface. They described the sequence of events in terms of four distinct regimes. During the initial kinematic phase, the dimensionless wetting radius of the drop follows a universal form if the drop Weber and Reynolds numbers are sufficiently large. In the second phase, the drop becomes highly flattened and the values of the Weber and Reynolds numbers influence the time evolution of the dimensionless wetting radius and its maximum value. This is followed by a third phase in which the wetting radius begins to decrease with time and the wettability of the surface influences the dynamics. This paper presents simulation results for the early stages of drop impact and spreading on a partially wetting solid surface. The simulations were performed with a modified version of the lattice Boltzmann method (LBM) developed by Inamuro et al. (2004) for a liquid-gas density ratio of 1000. The Inamuro et al. version of the LBM was modified by incorporating rigid, no-slip boundary conditions and incorporating a boundary condition on the normal derivative of the order parameter to impose the desired equilibrium contact angle.

  14. Lattice Boltzmann Model for Electronic Structure Simulations

    NASA Astrophysics Data System (ADS)

    Mendoza, M.; Herrmann, H. J.; Succi, S.

    2015-09-01

    Recently, a new connection between density functional theory and kinetic theory has been proposed. In particular, it was shown that the Kohn-Sham (KS) equations can be reformulated as a macroscopic limit of the steady-state solution of a suitable single-particle kinetic equation. By using a discrete version of this new formalism, the exchange and correlation energies of simple atoms and the geometrical configuration of the methane molecule were calculated accurately. Here, we discuss the main ideas behind the lattice kinetic approach to electronic structure computations, offer some considerations for prospective extensions, and also show additional numerical results, namely the geometrical configuration of the water molecule.

  15. Axion cosmology, lattice QCD and the dilute instanton gas

    NASA Astrophysics Data System (ADS)

    Borsanyi, Sz.; Dierigl, M.; Fodor, Z.; Katz, S. D.; Mages, S. W.; Nogradi, D.; Redondo, J.; Ringwald, A.; Szabo, K. K.

    2016-01-01

    Axions are one of the most attractive dark matter candidates. The evolution of their number density in the early universe can be determined by calculating the topological susceptibility χ (T) of QCD as a function of the temperature. Lattice QCD provides an ab initio technique to carry out such a calculation. A full result needs two ingredients: physical quark masses and a controlled continuum extrapolation from non-vanishing to zero lattice spacings. We determine χ (T) in the quenched framework (infinitely large quark masses) and extrapolate its values to the continuum limit. The results are compared with the prediction of the dilute instanton gas approximation (DIGA). A nice agreement is found for the temperature dependence, whereas the overall normalization of the DIGA result still differs from the non-perturbative continuum extrapolated lattice results by a factor of order ten. We discuss the consequences of our findings for the prediction of the amount of axion dark matter.

  16. Lattice-gas models of phase separation: interfaces, phase transitions, and multiphase flow

    SciTech Connect

    Rothman, D.H. ); Zaleski, S. )

    1994-10-01

    Momentum-conserving lattice gases are simple, discrete, microscopic models of fluids. This review describes their hydrodynamics, with particular attention given to the derivation of macroscopic constitutive equations from microscopic dynamics. Lattice-gas models of phase separation receive special emphasis. The current understanding of phase transitions in these momentum-conserving models is reviewed; included in this discussion is a summary of the dynamical properties of interfaces. Because the phase-separation models are microscopically time irreversible, interesting questions are raised about their relationship to real fluid mixtures. Simulation of certain complex-fluid problems, such as multiphase flow through porous media and the interaction of phase transitions with hydrodynamics, is illustrated.

  17. Progress towards quantum-gas experiments in optical lattices

    NASA Astrophysics Data System (ADS)

    Pertot, Daniel; Greif, Daniel; Schiller, Rebekah; Schneble, Dominik

    2008-05-01

    We present our progress towards quantum simulation experiments with ultracold bosonic atoms in an optical lattice. We have achieved Bose-Einstein condensation of rubidium-87 in a transporter apparatus featuring a moving-coil TOP trap (McTOP). Quasi-pure condensates containing up to one million atoms are routinely produced with high stability. As atomic micro-motion in TOP traps precludes the direct loading of condensates into a single quasimomentum state of an optical lattice, we are in the process of implementing a loading scheme involving evaporation of nearly-condensed thermal clouds in a crossed optical dipole trap. We will discuss our recent experimental results.

  18. Simulating infinite vortex lattices in superfluids.

    PubMed

    Mingarelli, Luca; Keaveny, Eric E; Barnett, Ryan

    2016-07-20

    We present an efficient framework to numerically treat infinite periodic vortex lattices in rotating superfluids described by the Gross-Pitaevskii theory. The commonly used split-step Fourier (SSF) spectral methods are inapplicable to such systems as the standard Fourier transform does not respect the boundary conditions mandated by the magnetic translation group. We present a generalisation of the SSF method which incorporates the correct boundary conditions by employing the so-called magnetic Fourier transform. We test the method and show that it reduces to known results in the lowest-Landau-level regime. While we focus on rotating scalar superfluids for simplicity, the framework can be naturally extended to treat multicomponent systems and systems under more general 'synthetic' gauge fields. PMID:27219843

  19. Simulating infinite vortex lattices in superfluids

    NASA Astrophysics Data System (ADS)

    Mingarelli, Luca; Keaveny, Eric E.; Barnett, Ryan

    2016-07-01

    We present an efficient framework to numerically treat infinite periodic vortex lattices in rotating superfluids described by the Gross–Pitaevskii theory. The commonly used split-step Fourier (SSF) spectral methods are inapplicable to such systems as the standard Fourier transform does not respect the boundary conditions mandated by the magnetic translation group. We present a generalisation of the SSF method which incorporates the correct boundary conditions by employing the so-called magnetic Fourier transform. We test the method and show that it reduces to known results in the lowest-Landau-level regime. While we focus on rotating scalar superfluids for simplicity, the framework can be naturally extended to treat multicomponent systems and systems under more general ‘synthetic’ gauge fields.

  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. Quantum lattice-gas model of spinor superfluids

    NASA Astrophysics Data System (ADS)

    Yepez, Jeffrey; Vahala, George; Vahala, Linda; Soe, Min

    2010-04-01

    Spinor Bose Einstein Condensates are intriguing because of their vast range of different topological vortices. These states occur when a BEC gas is trapped in an optical lattice rather than in a magnetic well (which would result in scalar BEC vortices). A spinor BEC states also occur in a quantum gas when several hyperfine states of the atom co-exist in the same trap. A unitary quantum lattice algorithm that is ideally parallelized to all available processors is used to solve the evolution of non-eigenstate Skyrmions in a coupled BEC system. The incompressible kinetic energy spectrum of the inner quantum vortex ring core rapidly deviates from the k-3 spectrum found in the evolution of scalar BECs.

  2. 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.

  3. Lattice Boltzmann Simulations of Peristaltic Particle Transport

    NASA Astrophysics Data System (ADS)

    Connington, Kevin; Kang, Qinjun; Viswanathan, Hari; Chen, Shiyi; Abdel-Fattah, Amr

    2008-11-01

    A peristaltic flow occurs when a tube or channel with flexible walls transports the contained fluid by progressing a series of contraction or expansion waves along the length of those walls. It is a mechanism used to transport fluid and immersed solid particles when it is ineffective or impossible to impose a favorable pressure gradient or desirous to avoid contact between the transported mixture and mechanical moving parts. Peristaltic transport occurs in many physiological situations and has myriad industrial applications. We focus our study on the peristaltic transport of a macroscopic particle in a two dimensional channel using the Lattice Boltzmann Method (LBM). We systematically investigate the effect of variation of the relevant non-dimensional parameters of the system on the particle transport. We examine the particle behavior when the system exhibits the peculiar phenomenon of fluid ``trapping.'' Finally, we analyze how the particle presence affects stress, pressure, and dissipation in the fluid in hopes of determining preferred working conditions for peristaltic transport of shear-sensitive particles.

  4. 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.

  5. Microwave cavity lattices for quantum simulation with photons

    NASA Astrophysics Data System (ADS)

    Underwood, Devin Lane

    Historically our understanding of the microscopic world has been impeded by limitations in systems that behave classically. Even today, understanding simple problems in quantum mechanics remains a difficult task both computationally and experimentally. As a means of overcoming these classical limitations, the idea of using a controllable quantum system to simulate a less controllable quantum system has been proposed. This concept is known as quantum simulation and is the origin of the ideas behind quantum computing. In this thesis, experiments have been conducted that address the feasibility of using devices with a circuit quantum electrodynamics (cQED) architecture as a quantum simulator. In a cQED device, a superconducting qubit is capacitively coupled to a superconducting resonator resulting in coherent quantum behavior of the qubit when it interacts with photons inside the resonator. It has been shown theoretically that by forming a lattice of cQED elements, different quantum phases of photons will exist for dierent system parameters. In order to realize such a quantum simulator, the necessary experimental foundation must rst be developed. Here experimental eorts were focused on addressing two primary issues: 1) designing and fabricating low disorder lattices that are readily available to incorporate superconducting qubits, and 2) developing new measurement tools and techniques that can be used to characterize large lattices, and probe the predicted quantum phases within the lattice. Three experiments addressing these issues were performed. In the rst experiment a Kagome lattice of transmission line resonators was designed and fabricated, and a comprehensive study on the effects of random disorder in the lattice demonstrated that disorder was dependent on the resonator geometry. Subsequently a cryogenic 3-axis scanning stage was developed and the operation of the scanning stage was demonstrated in the final two experiments. The rst scanning experiment was

  6. 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.

  7. 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.

  8. 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.

  9. 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.

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

    NASA Astrophysics Data System (ADS)

    Shakeel, Asif; Meyer, David A.; Love, Peter J.

    2014-12-01

    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.

  11. Imaginary time integration method using a quantum lattice gas approach

    NASA Astrophysics Data System (ADS)

    Oganesov, Armen; Flint, Christopher; Vahala, George; Vahala, Linda; Yepez, Jeffrey; Soe, Min

    2016-02-01

    By modifying the collision operator in the quantum lattice gas (QLG) algorithm one can develop an imaginary time (IT) integration to determine the ground state solutions of the Schrödinger equation and its variants. These solutions are compared to those found by other methods (in particular the backward-Euler finite-difference scheme and the quantum lattice Boltzmann). In particular, the ground state of the quantum harmonic oscillator is considered as well as bright solitons in the one-dimensional (1D) non-linear Schrödinger equation. The dark solitons in an external potential are then determined. An advantage of the QLG IT algorithm is the avoidance of any real/complex matrix inversion and that its extension to arbitrary dimensions is straightforward.

  12. 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. PMID:26684222

  13. Two-dimensional lattice polymers: Adaptive windows simulations

    NASA Astrophysics Data System (ADS)

    Cunha-Netto, A. G.; Dickman, Ronald; Caparica, A. A.

    2009-04-01

    We report a numerical study of self-avoiding polymers on the square lattice, including an attractive potential between nonconsecutive monomers occupying neighboring lattice sites. Using Wang-Landau sampling (WLS) with adaptive windows, we obtain the density of states for chains of up to N=300 monomers and associated thermodynamic quantities. Finite size scaling analysis yields a transition temperature of Θ=1.505(18). WLS with adaptive windows enables one to simulate accurately the low-temperature regime, which is virtually inaccessible using traditional methods. Instead of defining fixed energy windows, as in usual WLS, this method uses windows with boundaries that depend on the set of energy values on which the histogram is flat at a given stage of the simulation. Shifting the windows each time the modification factor f is reduced, we eliminate border effects that arise in simulations using fixed windows.

  14. 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.

  15. A lattice gas of prime numbers and the Riemann Hypothesis

    NASA Astrophysics Data System (ADS)

    Vericat, Fernando

    2013-10-01

    In recent years, there has been some interest in applying ideas and methods taken from Physics in order to approach several challenging mathematical problems, particularly the Riemann Hypothesis. Most of these kinds of contributions are suggested by some quantum statistical physics problems or by questions originated in chaos theory. In this article, we show that the real part of the non-trivial zeros of the Riemann zeta function extremizes the grand potential corresponding to a simple model of one-dimensional classical lattice gas, the critical point being located at 1/2 as the Riemann Hypothesis claims.

  16. Simulation of quantum chromodynamics on the lattice with exactly chiral lattice fermions

    NASA Astrophysics Data System (ADS)

    Aoki, Sinya; Chiu, Ting-Wai; Cossu, Guido; Feng, Xu; Fukaya, Hidenori; Hashimoto, Shoji; Hsieh, Tung-Han; Kaneko, Takashi; Matsufuru, Hideo; Noaki, Jun-Ichi; Onogi, Tetsuya; Shintani, Eigo; Takeda, Kouhei

    2012-09-01

    Numerical simulation of the low-energy dynamics of quarks and gluons is now feasible based on the fundamental theory of strong interaction, i.e. quantum chromodynamics (QCD). With QCD formulated on a 4D hypercubic lattice (called lattice QCD or LQCD), one can simulate the QCD vacuum and hadronic excitations on the vacuum using teraflop-scale supercomputers, which have become available in the last decade. A great deal of work has been done on this subject by many groups around the world; in this article we summarize the work done by the JLQCD and TWQCD collaborations since 2006. These collaborations employ Neuberger's overlap fermion formulation, which preserves the exact chiral and flavor symmetries on the lattice, unlike other lattice fermion formulations. Because of this beautiful property, numerical simulation of the formulation can address fundamental questions on the QCD vacuum, such as the microscopic structure of the quark-antiquark condensate in the chirally broken phase of QCD and its relation to SU(3) gauge field topology. Tests of the chiral effective theory, which is based on the assumption that the chiral symmetry is spontaneously broken in the QCD vacuum, can be performed, including the pion-loop effect test. For many other phenomenological applications, we adopt the all-to-all quark propagator technique, which allows us to compute various correlation functions without substantial extra cost. The benefit of this is not only that the statistical signal is improved but that disconnected quark-loop diagrams can be calculated. Using this method combined with the overlap fermion formulation, we study a wide range of physical quantities that are of both theoretical and phenomenological interest.

  17. Towards quantum simulation with two-electron 173Yb fermions in an optical lattice

    NASA Astrophysics Data System (ADS)

    Song, Bo; Zou, Yueyang; He, Chengdong; Haciyev, Elnur; Cai, Geyue; Chan, Wing Kin; Huang, Wei; Jo, Gyu-Boong

    2016-05-01

    Recent development of cooling and manipulating Ytterbium atoms opens a new avenue to investigate unprecedented atomic systems with SU(N) spin symmetry and orbital degrees of freedom. The available metastable states and narrow-line optical transitions of Ytterbium atoms allow for the versatile control of the system. Here, we first describe our apparatus for producing ultracold Ytterbium-173 quantum gases in an optical lattice. A gas of 3 ×104 Ytterbium-173 atoms is routinely produced at T /TF ~ 0 . 3 , and loaded into an optical lattice potential. Then we report our recent progress on the spin orbital (SO) coupling interaction realized in optical lattice. As a novel quantum simulator, cold Ytterbium atoms with SO coupling provide a platform to explore the intriguing topological physics. Funded by the Research Grants Council (RGC) of Hong Kong Project# 16300215.

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

    SciTech Connect

    Heinisch, Howard L.; Singh, Bachu N.

    2003-12-01

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

  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. 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

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

    PubMed

    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

  2. Microscopy of a Quantum Gas in a 2D Optical Lattice

    NASA Astrophysics Data System (ADS)

    Bakr, Waseem; Peng, Amy; Tai, Ming; Ma, Ruichao; Jotzu, Gregor; Gillen, Jonathon; Foelling, Simon; Greiner, Markus

    2010-03-01

    Ultracold quantum gases in optical lattices provide a rich experimental toolbox for simulating the physics of condensed matter systems. With atoms in the lattice playing the role of electrons or Cooper pairs in real materials, it is possible to experimentally realize condensed matter Hamiltonians in a controlled way. To realize the full potential of such quantum simulations, we have created a quantum gas microscope (NA = 0.8) which can spatially resolve the atoms in the optical lattice at the single site level, and project arbitrary potential landscapes onto the atoms by combining the high resolution optics with static holographic masks or a spatial light modulator. The high resolution microscope operates with the atoms trapped in a two dimensional optical lattice at a distance of 10 microns from a glass surface that is part of the microscope. We have experimentally verified a resolution of ˜ 600 nm, providing the capability to study the phase diagram of the Bose Hubbard model by measuring occupation number at individual sites.

  3. 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

  4. A quantum gas microscope for detecting single atoms in a Hubbard-regime optical lattice.

    PubMed

    Bakr, Waseem S; Gillen, Jonathon I; Peng, Amy; Fölling, Simon; Greiner, Markus

    2009-11-01

    Recent years have seen tremendous progress in creating complex atomic many-body quantum systems. One approach is to use macroscopic, effectively thermodynamic ensembles of ultracold atoms to create quantum gases and strongly correlated states of matter, and to analyse the bulk properties of the ensemble. For example, bosonic and fermionic atoms in a Hubbard-regime optical lattice can be used for quantum simulations of solid-state models. The opposite approach is to build up microscopic quantum systems atom-by-atom, with complete control over all degrees of freedom. The atoms or ions act as qubits and allow the realization of quantum gates, with the goal of creating highly controllable quantum information systems. Until now, the macroscopic and microscopic strategies have been fairly disconnected. Here we present a quantum gas 'microscope' that bridges the two approaches, realizing a system in which atoms of a macroscopic ensemble are detected individually and a complete set of degrees of freedom for each of them is determined through preparation and measurement. By implementing a high-resolution optical imaging system, single atoms are detected with near-unity fidelity on individual sites of a Hubbard-regime optical lattice. The lattice itself is generated by projecting a holographic mask through the imaging system. It has an arbitrary geometry, chosen to support both strong tunnel coupling between lattice sites and strong on-site confinement. Our approach can be used to directly detect strongly correlated states of matter; in the context of condensed matter simulation, this corresponds to the detection of individual electrons in the simulated crystal. Also, the quantum gas microscope may enable addressing and read-out of large-scale quantum information systems based on ultracold atoms. PMID:19890326

  5. 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...

  6. Monte Carlo simulations of lattice models for single polymer systems

    SciTech Connect

    Hsu, Hsiao-Ping

    2014-10-28

    Single linear polymer chains in dilute solutions under good solvent conditions are studied by Monte Carlo simulations with the pruned-enriched Rosenbluth method up to the chain length N∼O(10{sup 4}). Based on the standard simple cubic lattice model (SCLM) with fixed bond length and the bond fluctuation model (BFM) with bond lengths in a range between 2 and √(10), we investigate the conformations of polymer chains described by self-avoiding walks on the simple cubic lattice, and by random walks and non-reversible random walks in the absence of excluded volume interactions. In addition to flexible chains, we also extend our study to semiflexible chains for different stiffness controlled by a bending potential. The persistence lengths of chains extracted from the orientational correlations are estimated for all cases. We show that chains based on the BFM are more flexible than those based on the SCLM for a fixed bending energy. The microscopic differences between these two lattice models are discussed and the theoretical predictions of scaling laws given in the literature are checked and verified. Our simulations clarify that a different mapping ratio between the coarse-grained models and the atomistically realistic description of polymers is required in a coarse-graining approach due to the different crossovers to the asymptotic behavior.

  7. Charmed tetraquarks Tcc and Tcs from dynamical lattice QCD simulations

    NASA Astrophysics Data System (ADS)

    Ikeda, Yoichi; Charron, Bruno; Aoki, Sinya; Doi, Takumi; Hatsuda, Tetsuo; Inoue, Takashi; Ishii, Noriyoshi; Murano, Keiko; Nemura, Hidekatsu; Sasaki, Kenji

    2014-02-01

    Charmed tetraquarks Tcc=(ccubardbar) and Tcs=(csubardbar) are studied through the S-wave meson-meson interactions, D-D, Kbar-D, D-D* and Kbar-D*, on the basis of the (2+1)-flavor lattice QCD simulations with the pion mass mπ≃410, 570 and 700 MeV. For the charm quark, the relativistic heavy quark action is employed to treat its dynamics on the lattice. Using the HAL QCD method, we extract the S-wave potentials in lattice QCD simulations, from which the meson-meson scattering phase shifts are calculated. The phase shifts in the isospin triplet (I=1) channels indicate repulsive interactions, while those in the I=0 channels suggest attraction, growing as mπ decreases. This is particularly prominent in the Tcc (JP=1+,I=0) channel, though neither bound state nor resonance are found in the range mπ=410-700 MeV. We make a qualitative comparison of our results with the phenomenological diquark picture.

  8. Monte Carlo simulations of lattice models for single polymer systems

    NASA Astrophysics Data System (ADS)

    Hsu, Hsiao-Ping

    2014-10-01

    Single linear polymer chains in dilute solutions under good solvent conditions are studied by Monte Carlo simulations with the pruned-enriched Rosenbluth method up to the chain length N ˜ O(10^4). Based on the standard simple cubic lattice model (SCLM) with fixed bond length and the bond fluctuation model (BFM) with bond lengths in a range between 2 and sqrt{10}, we investigate the conformations of polymer chains described by self-avoiding walks on the simple cubic lattice, and by random walks and non-reversible random walks in the absence of excluded volume interactions. In addition to flexible chains, we also extend our study to semiflexible chains for different stiffness controlled by a bending potential. The persistence lengths of chains extracted from the orientational correlations are estimated for all cases. We show that chains based on the BFM are more flexible than those based on the SCLM for a fixed bending energy. The microscopic differences between these two lattice models are discussed and the theoretical predictions of scaling laws given in the literature are checked and verified. Our simulations clarify that a different mapping ratio between the coarse-grained models and the atomistically realistic description of polymers is required in a coarse-graining approach due to the different crossovers to the asymptotic behavior.

  9. Monte Carlo simulations of lattice models for single polymer systems.

    PubMed

    Hsu, Hsiao-Ping

    2014-10-28

    Single linear polymer chains in dilute solutions under good solvent conditions are studied by Monte Carlo simulations with the pruned-enriched Rosenbluth method up to the chain length N~O(10(4)). Based on the standard simple cubic lattice model (SCLM) with fixed bond length and the bond fluctuation model (BFM) with bond lengths in a range between 2 and √10, we investigate the conformations of polymer chains described by self-avoiding walks on the simple cubic lattice, and by random walks and non-reversible random walks in the absence of excluded volume interactions. In addition to flexible chains, we also extend our study to semiflexible chains for different stiffness controlled by a bending potential. The persistence lengths of chains extracted from the orientational correlations are estimated for all cases. We show that chains based on the BFM are more flexible than those based on the SCLM for a fixed bending energy. The microscopic differences between these two lattice models are discussed and the theoretical predictions of scaling laws given in the literature are checked and verified. Our simulations clarify that a different mapping ratio between the coarse-grained models and the atomistically realistic description of polymers is required in a coarse-graining approach due to the different crossovers to the asymptotic behavior. PMID:25362337

  10. Ferromagnetism of a repulsive atomic Fermi gas in an optical lattice: a quantum Monte Carlo study.

    PubMed

    Pilati, S; Zintchenko, I; Troyer, M

    2014-01-10

    Using continuous-space quantum Monte Carlo methods, we investigate the zero-temperature ferromagnetic behavior of a two-component repulsive Fermi gas under the influence of periodic potentials that describe the effect of a simple-cubic optical lattice. Simulations are performed with balanced and with imbalanced components, including the case of a single impurity immersed in a polarized Fermi sea (repulsive polaron). For an intermediate density below half filling, we locate the transitions between the paramagnetic, and the partially and fully ferromagnetic phases. As the intensity of the optical lattice increases, the ferromagnetic instability takes place at weaker interactions, indicating a possible route to observe ferromagnetism in experiments performed with ultracold atoms. We compare our findings with previous predictions based on the standard computational method used in material science, namely density functional theory, and with results based on tight-binding models. PMID:24483906

  11. 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. PMID:11909255

  12. Measurement-Induced Localization of an Ultracold Lattice Gas.

    PubMed

    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. PMID:26551797

  13. Stochastic lattice gas model describing the dynamics of the SIRS epidemic process

    NASA Astrophysics Data System (ADS)

    de Souza, David R.; Tomé, Tânia

    2010-03-01

    We study a stochastic process describing the onset of spreading dynamics of an epidemic in a population composed of individuals of three classes: susceptible (S), infected (I), and recovered (R). The stochastic process is defined by local rules and involves the following cyclic process: S → I → R → S (SIRS). The open process S → I → R (SIR) is studied as a particular case of the SIRS process. The epidemic process is analyzed at different levels of description: by a stochastic lattice gas model and by a birth and death process. By means of Monte Carlo simulations and dynamical mean-field approximations we show that the SIRS stochastic lattice gas model exhibit a line of critical points separating the two phases: an absorbing phase where the lattice is completely full of S individuals and an active phase where S, I and R individuals coexist, which may or may not present population cycles. The critical line, that corresponds to the onset of epidemic spreading, is shown to belong in the directed percolation universality class. By considering the birth and death process we analyze the role of noise in stabilizing the oscillations.

  14. Discontinuous phase transition in a dimer lattice gas

    NASA Astrophysics Data System (ADS)

    Dickman, Ronald

    2012-05-01

    I study a dimer model on the square lattice with nearest neighbor exclusion as the only interaction. Detailed simulations using tomographic entropic sampling show that as the chemical potential is varied, there is a strongly discontinuous phase transition, at which the particle density jumps by about 18% of its maximum value, 1/4. The transition is accompanied by the onset of orientational order, to an arrangement corresponding to the {1/2, 0, 1/2} structure identified by Phares et al. [Physica B 409, 1096 (2011)] in a dimer model with finite repulsion at fixed density. Using finite-size scaling and Binder's cumulant, the expected scaling behavior at a discontinuous transition is verified in detail. The discontinuous transition can be understood qualitatively given that the model possesses eight equivalent maximum-density configurations, so that its coarse-grained description corresponds to that of the q = 8 Potts model.

  15. 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

  16. 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. PMID:26013419

  17. 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. PMID:23944550

  18. Lattice Boltzmann multi-phase simulations in porous media using Multiple GPUs

    NASA Astrophysics Data System (ADS)

    Toelke, J.; De Prisco, G.; Mu, Y.

    2011-12-01

    Ingrain's digital rock physics lab computes the physical properties and fluid flow characteristics of oil and gas reservoir rocks including shales, carbonates and sandstones. Ingrain uses advanced lattice Boltzmann methods (LBM) to simulate multiphase flow in the rocks (porous media). We present a very efficient implementation of these methods based on CUDA. Because LBM operates on a finite difference grid, is explicit in nature, and requires only next-neighbor interactions, it is suitable for implementation on GPUs. Since GPU hardware allows for very fine grain parallelism, every lattice site can be handled by a different core. Data has to be loaded from and stored to the device memory in such a way that dense access to the memory is ensured. This can be achieved by accessing the lattice nodes with respect to their contiguous memory locations [1,2]. The simulation engine uses a sparse data structure to represent the grid and advanced algorithms to handle the moving fluid-fluid interface. The simulations are accelerated on one GPU by one order of magnitude compared to a state of the art multicore desktop computer. The engine is parallelized using MPI and runs on multiple GPUs in the same node or across the Infiniband network. Simulations with up to 50 GPUs in parallel are presented. With this simulator using it is possible to perform pore scale multi-phase (oil-water-matrix) simulations in natural porous media in a commercial manner and to predict important rock properties like absolute permeability, relative permeabilites and capillary pressure [3,4]. Results and videos of these simulations in complex real world porous media and rocks are presented and discussed.

  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. Simulation of non-Abelian gauge theories with optical lattices.

    PubMed

    Tagliacozzo, L; Celi, A; Orland, P; Mitchell, M W; Lewenstein, M

    2013-01-01

    Many phenomena occurring in strongly correlated quantum systems still await conclusive explanations. The absence of isolated free quarks in nature is an example. It is attributed to quark confinement, whose origin is not yet understood. The phase diagram for nuclear matter at general temperatures and densities, studied in heavy-ion collisions, is not settled. Finally, we have no definitive theory of high-temperature superconductivity. Though we have theories that could underlie such physics, we lack the tools to determine the experimental consequences of these theories. Quantum simulators may provide such tools. Here we show how to engineer quantum simulators of non-Abelian lattice gauge theories. The systems we consider have several applications: they can be used to mimic quark confinement or to study dimer and valence-bond states (which may be relevant for high-temperature superconductors). PMID:24162080

  1. Simulation of non-Abelian gauge theories with optical lattices

    NASA Astrophysics Data System (ADS)

    Tagliacozzo, L.; Celi, A.; Orland, P.; Mitchell, M. W.; Lewenstein, M.

    2013-10-01

    Many phenomena occurring in strongly correlated quantum systems still await conclusive explanations. The absence of isolated free quarks in nature is an example. It is attributed to quark confinement, whose origin is not yet understood. The phase diagram for nuclear matter at general temperatures and densities, studied in heavy-ion collisions, is not settled. Finally, we have no definitive theory of high-temperature superconductivity. Though we have theories that could underlie such physics, we lack the tools to determine the experimental consequences of these theories. Quantum simulators may provide such tools. Here we show how to engineer quantum simulators of non-Abelian lattice gauge theories. The systems we consider have several applications: they can be used to mimic quark confinement or to study dimer and valence-bond states (which may be relevant for high-temperature superconductors).

  2. Lattice-Boltzmann Simulation of Coalescence-Driven Island Coarsening

    SciTech Connect

    Hakan Basagaoglu; Christopher T. Green; Paul Meakin; Benjamin J. McCoy

    2004-10-01

    A two-dimensional lattice-Boltzmann model (LBM) with fluid-fluid interactions was used to simulate first-order phase separation in a thin fluid film. The intermediate asymptotic time dependence of the mean island size, island number concentration, and polydispersity were determined and compared with the predictions of the distribution-kinetics model. The comparison revealed that the combined effects of growth, coalescence, and Ostwald ripening control the phase transition process in the LBM simulations. However, the overall process is dominated by coalescence, which is independent of island mass. As the phase transition advances, the mean island size increases, the number of islands decrease, and the polydispersity approaches unity, which conforms to the predictions of the distribution-kinetics model. The effects of the domain size on the intermediate asymptotic island size distribution, scaling form of the island size distribution, and the crossover to the long-term asymptotic behavior were elucidated. (C) 2004 American Institute of Physics.

  3. Lattice Commissioning Stretgy Simulation for the B Factory

    SciTech Connect

    Lee, M.; Whittum, D.; Yan, Y.; Cai, Y.; Shoaee, H.; /SLAC

    2011-08-26

    To prepare for the PEP-II turn on, we have studied one commissioning strategy with simulated lattice errors. Features such as difference and absolute orbit analysis and correction are discussed. To prepare for the commissioning of the PEP-II injection line and high energy ring (HER), we have developed a system for on-line orbit analysis by merging two existing codes: LEGO and RESOLVE. With the LEGO-RESOLVE system, we can study the problem of finding quadrupole alignment and beam position (BPM) offset errors with simulated data. We have increased the speed and versatility of the orbit analysis process by using a command file written in a script language designed specifically for RESOLVE. In addition, we have interfaced the LEGO-RESOLVE system to the control system of the B-Factory. In this paper, we describe online analysis features of the LEGO-RESOLVE system and present examples of practical applications.

  4. 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.

  5. A new lattice Monte Carlo method for simulating dielectric inhomogeneity

    NASA Astrophysics Data System (ADS)

    Duan, Xiaozheng; Wang, Zhen-Gang; Nakamura, Issei

    We present a new lattice Monte Carlo method for simulating systems involving dielectric contrast between different species by modifying an algorithm originally proposed by Maggs et al. The original algorithm is known to generate attractive interactions between particles that have different dielectric constant than the solvent. Here we show that such attractive force is spurious, arising from incorrectly biased statistical weight caused by the particle motion during the Monte Carlo moves. We propose a new, simple algorithm to resolve this erroneous sampling. We demonstrate the application of our algorithm by simulating an uncharged polymer in a solvent with different dielectric constant. Further, we show that the electrostatic fields in ionic crystals obtained from our simulations with a relatively small simulation box correspond well with results from the analytical solution. Thus, our Monte Carlo method avoids the need for the Ewald summation in conventional simulation methods for charged systems. This work was supported by the National Natural Science Foundation of China (21474112 and 21404103). We are grateful to Computing Center of Jilin Province for essential support.

  6. Large Eddy Simulations using Lattice Boltzmann algorithms. Final report

    SciTech Connect

    Serling, J.D.

    1993-09-28

    This report contains the results of a study performed to implement eddy-viscosity models for Large-Eddy-Simulations (LES) into Lattice Boltzmann (LB) algorithms for simulating fluid flows. This implementation requires modification of the LB method of simulating the incompressible Navier-Stokes equations to allow simulation of the filtered Navier-Stokes equations with some subgrid model for the Reynolds stress term. We demonstrate that the LB method can indeed be used for LES by simply locally adjusting the value of the BGK relaxation time to obtain the desired eddy-viscosity. Thus, many forms of eddy-viscosity models including the standard Smagorinsky model or the Dynamic model may be implemented using LB algorithms. Since underresolved LB simulations often lead to instability, the LES model actually serves to stabilize the method. An alternative method of ensuring stability is presented which requires that entropy increase during the collision step of the LB method. Thus, an alternative collision operator is locally applied if the entropy becomes too low. This stable LB method then acts as an LES scheme that effectively introduces its own eddy viscosity to damp short wavelength oscillations.

  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. PMID:24329242

  8. SU (2) lattice gauge theory simulations on Fermi GPUs

    SciTech Connect

    Cardoso, Nuno; Bicudo, Pedro

    2011-05-10

    In this work we explore the performance of CUDA in quenched lattice SU (2) simulations. CUDA, NVIDIA Compute Unified Device Architecture, is a hardware and software architecture developed by NVIDIA for computing on the GPU. We present an analysis and performance comparison between the GPU and CPU in single and double precision. Analyses with multiple GPUs and two different architectures (G200 and Fermi architectures) are also presented. In order to obtain a high performance, the code must be optimized for the GPU architecture, i.e., an implementation that exploits the memory hierarchy of the CUDA programming model. We produce codes for the Monte Carlo generation of SU (2) lattice gauge configurations, for the mean plaquette, for the Polyakov Loop at finite T and for the Wilson loop. We also present results for the potential using many configurations (50,000) without smearing and almost 2000 configurations with APE smearing. With two Fermi GPUs we have achieved an excellent performance of 200x the speed over one CPU, in single precision, around 110 Gflops/s. We also find that, using the Fermi architecture, double precision computations for the static quark-antiquark potential are not much slower (less than 2x slower) than single precision computations.

  9. 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.

  10. Application of the lattice Boltzmann/lattice gas technique to multi-fluid flow in porous media

    SciTech Connect

    Soll, W.E.; Chen, S.Y.; Eggert, K.G.; Grunau, D.W.; Janecky, D.R.

    1994-03-01

    The lattice Boltzmann approach to modeling fluid flow provides an efficient and reliable method for solving the Navier-Stokes equations and studying multi-fluid flow problems. In this paper, we report state of the art capabilities of our lattice Boltzmann simulator for single- and two-fluid flows in two- and three-dimensional problems. We review the development of the code and present some of the latest results. Some of the flexibility available in the model includes arbitrary pore space descriptions, wettability effects, surface tension relations, and chemical reactivity. Simulations of two-fluid flow through a digitized micromodel geometry, and through a high resolution, digitized sample of Berea sandstone are presented. Relative permeability as a function of wettability and capillary number is discussed. Integration of the lattice Boltzmann approach into larger scale models to build a more powerful tool for analyzing constitutive behavior is considered.

  11. Lattice Boltzmann simulations of a viscoelastic shear-thinning fluid

    NASA Astrophysics Data System (ADS)

    Papenkort, S.; Voigtmann, Th.

    2015-07-01

    We present a hybrid lattice Boltzmann algorithm for the simulation of flow glass-forming fluids, characterized by slow structural relaxation, at the level of the Navier-Stokes equation. The fluid is described in terms of a nonlinear integral constitutive equation, relating the stress tensor locally to the history of flow. As an application, we present results for an integral nonlinear Maxwell model that combines the effects of (linear) viscoelasticity and (nonlinear) shear thinning. We discuss the transient dynamics of velocities, shear stresses, and normal stress differences in planar pressure-driven channel flow, after switching on (startup) and off (cessation) of the driving pressure. This transient dynamics depends nontrivially on the channel width due to an interplay between hydrodynamic momentum diffusion and slow structural relaxation.

  12. Lattice Boltzmann simulations of a viscoelastic shear-thinning fluid.

    PubMed

    Papenkort, S; Voigtmann, Th

    2015-07-28

    We present a hybrid lattice Boltzmann algorithm for the simulation of flow glass-forming fluids, characterized by slow structural relaxation, at the level of the Navier-Stokes equation. The fluid is described in terms of a nonlinear integral constitutive equation, relating the stress tensor locally to the history of flow. As an application, we present results for an integral nonlinear Maxwell model that combines the effects of (linear) viscoelasticity and (nonlinear) shear thinning. We discuss the transient dynamics of velocities, shear stresses, and normal stress differences in planar pressure-driven channel flow, after switching on (startup) and off (cessation) of the driving pressure. This transient dynamics depends nontrivially on the channel width due to an interplay between hydrodynamic momentum diffusion and slow structural relaxation. PMID:26233150

  13. Monte Carlo simulations of ABC stacked kagome lattice films

    NASA Astrophysics Data System (ADS)

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

    2016-05-01

    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.

  14. 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.

  15. The folding of knotted proteins: insights from lattice simulations.

    PubMed

    Faísca, Patrícia F N; Travasso, Rui D M; Charters, Tiago; Nunes, Ana; Cieplak, Marek

    2010-01-01

    We carry out systematic Monte Carlo simulations of Gō lattice proteins to investigate and compare the folding processes of two model proteins whose native structures differ from each other due to the presence of a trefoil knot located near the terminus of one of the protein chains. We show that the folding time of the knotted fold is larger than that of the unknotted protein and that this difference in folding time is particularly striking in the temperature region below the optimal folding temperature. Both proteins display similar folding transition temperatures, which is indicative of similar thermal stabilities. By using the folding probability reaction coordinate as an estimator of folding progression we have found out that the formation of the knot is mainly a late folding event in our shallow knot system. PMID:20130340

  16. The folding of knotted proteins: insights from lattice simulations

    NASA Astrophysics Data System (ADS)

    Faísca, Patrícia F. N.; Travasso, Rui D. M.; Charters, Tiago; Nunes, Ana; Cieplak, Marek

    2010-03-01

    We carry out systematic Monte Carlo simulations of Gō lattice proteins to investigate and compare the folding processes of two model proteins whose native structures differ from each other due to the presence of a trefoil knot located near the terminus of one of the protein chains. We show that the folding time of the knotted fold is larger than that of the unknotted protein and that this difference in folding time is particularly striking in the temperature region below the optimal folding temperature. Both proteins display similar folding transition temperatures, which is indicative of similar thermal stabilities. By using the folding probability reaction coordinate as an estimator of folding progression we have found out that the formation of the knot is mainly a late folding event in our shallow knot system.

  17. 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. PMID:27092744

  18. Atom-optics simulator of lattice transport phenomena

    NASA Astrophysics Data System (ADS)

    Meier, Eric J.; An, Fangzhao Alex; Gadway, Bryce

    2016-05-01

    We experimentally investigate a scheme for studying lattice transport phenomena, based on the controlled momentum-space dynamics of ultracold atomic matter waves. In the effective tight-binding models that can be simulated, we demonstrate that this technique allows for a local and time-dependent control over all system parameters, and additionally allows for single-site resolved detection of atomic populations. We demonstrate full control over site-to-site off-diagonal tunneling elements (amplitude and phase) and diagonal site energies, through the observation of continuous-time quantum walks, Bloch oscillations, and negative tunneling. These capabilities open up new prospects in the experimental study of disordered and topological systems.

  19. 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.

  20. Massively parallel simulations of multiphase flows using Lattice Boltzmann methods

    NASA Astrophysics Data System (ADS)

    Ahrenholz, Benjamin

    2010-03-01

    In the last two decades the lattice Boltzmann method (LBM) has matured as an alternative and efficient numerical scheme for the simulation of fluid flows and transport problems. Unlike conventional numerical schemes based on discretizations of macroscopic continuum equations, the LBM is based on microscopic models and mesoscopic kinetic equations. The fundamental idea of the LBM is to construct simplified kinetic models that incorporate the essential physics of microscopic or mesoscopic processes so that the macroscopic averaged properties obey the desired macroscopic equations. Especially applications involving interfacial dynamics, complex and/or changing boundaries and complicated constitutive relationships which can be derived from a microscopic picture are suitable for the LBM. In this talk a modified and optimized version of a Gunstensen color model is presented to describe the dynamics of the fluid/fluid interface where the flow field is based on a multi-relaxation-time model. Based on that modeling approach validation studies of contact line motion are shown. Due to the fact that the LB method generally needs only nearest neighbor information, the algorithm is an ideal candidate for parallelization. Hence, it is possible to perform efficient simulations in complex geometries at a large scale by massively parallel computations. Here, the results of drainage and imbibition (Degree of Freedom > 2E11) in natural porous media gained from microtomography methods are presented. Those fully resolved pore scale simulations are essential for a better understanding of the physical processes in porous media and therefore important for the determination of constitutive relationships.

  1. Treatment of moving boundaries in lattice-Boltzmann simulations.

    NASA Astrophysics Data System (ADS)

    Indireshkumar, K.; Pal, A.; Brasseur, J. G.

    2000-11-01

    We consider the treatment of moving boundaries with the lattice-Boltzmann (LB) technique, where the treatment of the boundary often does not precisely conserve mass and spurious fluctuations in density/pressure result from boundary motion through fixed grids. First, we applied the extrapolation method proposed by Chen et. al.(S. Y. Chen, D. Martinez, and R Mei, Phys. Fluids) 8, 2527 (1996) to incompressible flow induced by the movement of a piston in a 2D ``cylinder'' with mass flow out of or into the cylinder. In these simulations, the velocity of the boundary nodes is set equal to the (known) velocity of the boundary (piston) in the equilibrium distribution function (Method I). In a second set of simulations, the boundary node velocities are obtained by interpolating between interior nodes and the boundary, thus including the effect of boundary position more precisely (Method II). Comparison of LB predictions with simulations using FIDAP show pressure agreement to witnin 2 %. The total mass is conserved to within 0.1% with Method I and improves to within 0.02 % using method II. Spurious fluctuations in density/pressure due to boundary movement is about 0.9% with Method I, which improves significantly to about 0.3% with Method II. The application of these simple techniques to more complex geometries and wall (and fluid) motions in a stomach during gastric emptying will be presented.

  2. Critical dynamics of the jamming transition in one-dimensional nonequilibrium lattice-gas models

    NASA Astrophysics Data System (ADS)

    Priyanka; Jain, Kavita

    2016-04-01

    We consider several one-dimensional driven lattice-gas models that show a phase transition in the stationary state between a high-density fluid phase in which the typical length of a hole cluster is of order unity and a low-density jammed phase where a hole cluster of macroscopic length forms in front of a particle. Using a hydrodynamic equation for an interface growth model obtained from the driven lattice-gas models of interest here, we find that in the fluid phase, the roughness exponent and the dynamic exponent that, respectively, characterize the scaling of the saturation width and the relaxation time of the interface with the system size are given by the Kardar-Parisi-Zhang exponents. However, at the critical point, we show analytically that when the equal-time density-density correlation function decays slower than inverse distance, the roughness exponent varies continuously with a parameter in the hop rates, but it is one-half otherwise. Using these results and numerical simulations for the density-density autocorrelation function, we further find that the dynamic exponent z =3 /2 in all cases.

  3. 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

  4. Lattice Boltzmann simulation of multicomponent noncontinuum diffusion in fractal porous structures

    NASA Astrophysics Data System (ADS)

    Ma, Qiang; Chen, Zhenqian

    2015-07-01

    A lattice Boltzmann method (LBM) of multicomponent diffusion is developed to examine multicomponent, noncontinuum mass diffusion in porous media. An additional collision interaction is proposed to mimic the Knudsen diffusion caused by the collision interaction between gas molecules and solid pore walls. Using the improved LBM model, the ternary mixtures diffusion is simulated in fractal porous structures which are reconstructed by the random midpoint displacement algorithm. The effects of fractal characteristics and Knudsen diffusion resistance on the multicomponent diffusion in porous structures are investigated and discussed. The results indicate that the smaller fractal dimension enhances the diffusion rate of gas mixtures in fractal porous structures. When the dimensionless Knudsen diffusion coefficient is less than 20, the presence of Knudsen diffusion resistance reduces the rate of mass diffusion in porous structures obviously, especially for the species with larger molecular weight.

  5. 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.

  6. Lattice Boltzmann simulations of settling behaviors of irregularly shaped particles

    NASA Astrophysics Data System (ADS)

    Zhang, Pei; Galindo-Torres, S. A.; Tang, Hongwu; Jin, Guangqiu; Scheuermann, A.; Li, Ling

    2016-06-01

    We investigated the settling dynamics of irregularly shaped particles in a still fluid under a wide range of conditions with Reynolds numbers Re varying between 1 and 2000, sphericity ϕ and circularity c both greater than 0.5, and Corey shape factor (CSF) less than 1. To simulate the particle settling process, a modified lattice Boltzmann model combined with a turbulence module was adopted. This model was first validated using experimental data for particles of spherical and cubic shapes. For irregularly shaped particles, two different types of settling behaviors were observed prior to particles reaching a steady state: accelerating and accelerating-decelerating, which could be distinguished by a critical CSF value of approximately 0.7. The settling dynamics were analyzed with a focus on the projected areas and angular velocities of particles. It was found that a minor change in the starting projected area, an indicator of the initial particle orientation, would not strongly affect the settling velocity for low Re. Periodic oscillations developed for all simulated particles when Re>100 . The amplitude of these oscillations increased with Re. However, the periods were not sensitive to Re. The critical Re that defined the transition between the steady and periodically oscillating behaviors depended on the inertia tensor. In particular, the maximum eigenvalue of the inertia tensor played a major role in signaling this transition in comparison to the intermediate and minimum eigenvalues.

  7. Lattice QCD at the physical point: simulation and analysis details

    NASA Astrophysics Data System (ADS)

    Dürr, S.; Fodor, Z.; Hoelbling, C.; Katz, S. D.; Krieg, S.; Kurth, T.; Lellouch, L.; Lippert, T.; Szabó, K. K.; Vulvert, G.

    2011-08-01

    We give details of our precise determination of the light quark masses m ud = ( m u + m d )/2 and m s in 2 + 1 flavor QCD, with simulated pion masses down to 120 MeV, at five lattice spacings, and in large volumes. The details concern the action and algorithm employed, the HMC force with HEX smeared clover fermions, the choice of the scale setting procedure and of the input masses. After an overview of the simulation parameters, extensive checks of algorithmic stability, autocorrelation and (practical) ergodicity are reported. To corroborate the good scaling properties of our action, explicit tests of the scaling of hadron masses in N f = 3 QCD are carried out. Details of how we control finite volume effects through dedicated finite volume scaling runs are reported. To check consistency with SU(2) Chiral Perturbation Theory the behavior of M π 2 /m ud and F π as a function of m ud is investigated. Details of how we use the RI/MOM procedure with a separate continuum limit of the running of the scalar density R S ( μ, μ') are given. This procedure is shown to reproduce the known value of r 0 m s in quenched QCD. Input from dispersion theory is used to split our value of m ud into separate values of m u and m d . Finally, our procedure to quantify both systematic and statistical uncertainties is discussed.

  8. 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.

  9. 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.

  10. The Quantum Dynamics of a Dilute Gas in a 3D BCC Optical Lattice

    NASA Astrophysics Data System (ADS)

    Reichl, Linda; Boretz, Yingyue

    2015-03-01

    The classical and quantum dynamics of a dilute gas of rubidium atoms, in a 3D body-centered cubic optical lattice, is studied for a range of polarizations of the laser beams forming the lattice. The relative polarization of the lasers determines the the structure of the potential energy seen by the rubidium atoms. If three pairs of in-phase mutually perpendicular laser beams, with the same wavelength, form the lattice, only a limited range of possible couplings can be realized in the lab. We have determined the band structure of the BCC optical lattice for all theoretically possible couplings, and find that the band structure for lattices realizable in the lab, differs significantly from that expected for a BCC crystal. As coupling is increased, the lattice becomes increasingly chaotic and it becomes possible to produce band structure that has qualitative similarity to a BCC. Welch Foundation

  11. Bragg Spectroscopy of Excitations of a Quantum Bose Gas in a Lattice

    NASA Astrophysics Data System (ADS)

    Du, Xu

    2005-03-01

    We have measured the excitation spectrum of a quantum degenerate Bose gas in an optical lattice with Bragg spectroscopy. We begin each cycle of the experiment by producing a magnetically trapped ^87Rb Bose condensate. We then superimpose a three-dimensional optical lattice of cubic symmetry onto the condensate. We turn the lattice potential on adiabatically, so that the gas temperature remains very close to zero. This provides an experimental realization of the Bose-Hubbard model, which exhibits a quantum phase transition between a superfluid and an insulating state. We find that in the superfluid state, the resonant excitation energy in the phonon-like regime decreases with increasing lattice strength. In the insulating regime, we observe the appearance of a sharp increase in the excitation rate at non-zero frequencies, which we interpret as a measurement of the gap in the insulating state of the gas.

  12. 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.

  13. Lattice Boltzmann simulation for forced two-dimensional turbulence.

    PubMed

    Xia, YuXian; Qian, YueHong

    2014-08-01

    The direct numerical simulations of forced two-dimensional turbulent flow are presented by using the lattice Boltzmann method. The development of an energy-enstrophy double cascade is investigated in the two cases of external force of two-dimensional turbulence, Gaussian force and Kolmogorov force. It is found that the friction force is a necessary condition of the occurrence of a double cascade. The energy spectrum k(-3) in the enstrophy inertial range is in accord with the classical Kraichnan theory for both external forces. The energy spectrum of the Gaussian force case in an inverse cascade is k(-2); however, the Kolmogorov force drives the k(-5/3) energy in a backscatter cascade. The result agrees with Scott's standpoint, which describes nonrobustness of the two-dimensional turbulent inverse cascade. Also, intermittency is found for the enstrophy cascade in two cases of the external force form. Intermittency refers to the nonuniform distribution of saddle points in the two-dimensional turbulent flow. PMID:25215817

  14. Lattice Boltzmann simulation for forced two-dimensional turbulence

    NASA Astrophysics Data System (ADS)

    Xia, YuXian; Qian, YueHong

    2014-08-01

    The direct numerical simulations of forced two-dimensional turbulent flow are presented by using the lattice Boltzmann method. The development of an energy-enstrophy double cascade is investigated in the two cases of external force of two-dimensional turbulence, Gaussian force and Kolmogorov force. It is found that the friction force is a necessary condition of the occurrence of a double cascade. The energy spectrum k-3 in the enstrophy inertial range is in accord with the classical Kraichnan theory for both external forces. The energy spectrum of the Gaussian force case in an inverse cascade is k-2; however, the Kolmogorov force drives the k-5/3 energy in a backscatter cascade. The result agrees with Scott's standpoint, which describes nonrobustness of the two-dimensional turbulent inverse cascade. Also, intermittency is found for the enstrophy cascade in two cases of the external force form. Intermittency refers to the nonuniform distribution of saddle points in the two-dimensional turbulent flow.

  15. Effect of compression on water transport in gas diffusion layer of polymer electrolyte membrane fuel cell using lattice Boltzmann method

    NASA Astrophysics Data System (ADS)

    Jeon, Dong Hyup; Kim, Hansang

    2015-10-01

    The effect of the compression ratio on the dynamic behavior of liquid water transport in a gas diffusion layer (GDL) is studied both experimentally and numerically. We experimentally study the emergence and growth of liquid droplets in a channel at various compression ratios by adopting a direct visualization device. The results of the experiment show that water breakthrough occurs at the channel for a low compression ratio, whereas it is observed at the channel/rib interface for a high compression ratio. To determine the mechanism of water transport in the GDL, a multiphase lattice Boltzmann method (LBM) is developed for a simplified porous structure of the GDL. The observation of lattice Boltzmann (LB) simulation shows that the compression ratio significantly affects the water transport in the GDL. The results indicate that the lower compression ratio reduces the water saturation in the GDL. The simulation and experimental result are similar.

  16. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2013-12-01

    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.

  18. Studies of charge neutral FCC Lattice Gas with Yukawa Interaction and Accelerated Cartesian Expansion method

    NASA Astrophysics Data System (ADS)

    Huang, He

    In this thesis, I present the results of studies of the structural properties and phase transition of a charge neutral FCC Lattice Gas with Yukawa Interaction and discuss a novel fast calculation algorithm---Accelerated Cartesian Expansion (ACE) method. In the first part of my thesis, I discuss the results of Monte Carlo simulations carried out to understand the finite temperature (phase transition) properties and the ground state structure of a Yukawa Lattice Gas (YLG) model. In this model the ions interact via the potential q iqjexp(-kappar> ij)/rij where qi,j are the charges of the ions located at the lattice sites i and j with position vectors R i and Rj; rij = Ri-Rj, kappa is a measure of the range of the interaction and is called the screening parameter. This model approximates an interesting quaternary system of great current thermoelectric interest called LAST-m, AgSbPbmTem+2. I have also developed rapid calculation methods for the potential energy calculation in a lattice gas system with periodic boundary condition bases on the Ewald summation method and coded the algorithm to compute the energies in MC simulation. Some of the interesting results of the MC simulations are: (i) how the nature and strength of the phase transition depend on the range of interaction (Yukawa screening parameter kappa) (ii) what is the degeneracy of the ground state for different values of the concentration of charges, and (iii) what is the nature of two-stage disordering transition seen for certain values of x. In addition, based on the analysis of the surface energy of different nano-clusters formed near the transition temperature, the solidification process and the rate of production of these nano-clusters have been studied. In the second part of my thesis, we have developed two methods for rapidly computing potentials of the form R-nu. Both these methods are founded on addition theorems based on Taylor expansions. Taylor's series has a couple of inherent advantages: (i) it

  19. 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.

  20. Quantum fluctuations of a 1D bosonic gas in an optical lattice

    NASA Astrophysics Data System (ADS)

    Ruostekoski, Janne

    2005-05-01

    We numerically study the quantum dynamics of a 1D bosonic gas in a shallow optical lattice for both static and time-dependent lattices. In particular, we model the strongly damped dipole oscillations which have recently been observed experimentally at NIST by Fertig et al. cond-mat/0410491. We find a qualitative agreement with the experimentally observed damping rates which can be explained as being due to zero temperature quantum fluctuations.

  1. Phase transitions and damage spreading in a nonequilibrium lattice gas model with mixed dynamic rules

    NASA Astrophysics Data System (ADS)

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

    2016-02-01

    Phase transitions and damage spreading for a lattice gas model with mixed driven lattice gas (DLG)-Glauber dynamics are studied by means of Monte Carlo simulations. In order to control the number of sites updated according to the nonconservative Glauber dynamics, a parameter pɛ [ 0 , 1 ] is defined. In this way, for p = 0 the system corresponds to the DLG model with biased Kawasaki conservative dynamics, while for p = 1 it corresponds to the Ising model with Glauber dynamics. The results obtained show that the introduction of nonconservative dynamics dramatically affects the behavior of the DLG model, leading to the existence of Ising-like phase transitions from fully occupied to disordered states. The short-time dynamics results suggest that this transition is second order for values of p = 0.1 and p > 0.6 and first order for 0.1 < p ≤ 0.6. On the other hand, damage always spreads within the investigated temperature range and reaches a saturation value Dsat that depends on the system size, the temperature, and p. The value of Dsat in the thermodynamic limit is estimated by performing a finite-size analysis. For p < 0.6 the results show a change in the behavior of Dsat with temperature, similar to those reported for the pure (p = 0) DLG model. However, for p ≥ 0.6 the data remind us of the Ising (p = 1) curves. In each case, a damage temperature TD(p) can be defined as the value where either Dsat reaches a maximum or it becomes nonzero. This temperature is, within error bars, similar to the reported values of the temperatures that characterize the mentioned phase transitions.

  2. One-dimensional Bose gas in optical lattices of arbitrary strength

    NASA Astrophysics Data System (ADS)

    Astrakharchik, Grigory E.; Krutitsky, Konstantin V.; Lewenstein, Maciej; Mazzanti, Ferran

    2016-02-01

    One-dimensional Bose gas with contact interaction in optical lattices at zero temperature is investigated by means of the exact diffusion Monte Carlo algorithm. The results obtained from the fundamental continuous model are compared with those obtained from the lattice (discrete) Bose-Hubbard model, using exact diagonalization, and from the quantum sine-Gordon model. We map out the complete phase diagram of the continuous model and determine the regions of applicability of the Bose-Hubbard model. Various physical quantities characterizing the systems are calculated, and it is demonstrated that the sine-Gordon model used for shallow lattices is inaccurate.

  3. Evaluation of the unstructured lattice Boltzmann method in porous flow simulations

    NASA Astrophysics Data System (ADS)

    Misztal, Marek; Matin, Rastin; Hernandez, Anier; Mathiesen, Joachim

    2015-11-01

    Flows in porous media are among the most challenging to simulate using the computational fluid dynamics methods, primarily due to the complex boundaries, often characterized by a very broad distribution of pore sizes. The standard (regular grid based) lattice Boltzmann method with the multi-relaxation time (MRT) collision operator is often used to simulate such flows. However, due to the lack of coupling between the positions of the computational grid nodes and the solid boundaries, the properties of the simulated flow might unnaturally vary with the fluid's viscosity, depending on the parameters of the MRT operator. This is, for instance, the case with the otherwise popular, single-relaxation time Bhatnagar-Gross-Krook (BGK) collision operator. Our focus has been on the unstructured grid based, finite element variant of the LBM. By using such approach, we can place the computational grid nodes precisely at the solid boundary. Since there is no prior work on the accuracy of this method in simulating porous flows, we perform a thorough permeability study using both BGK and MRT operators at a wide range of viscosities. We benchmark these models on artificial samples with known solutions, and further, we demonstrate the findings of our studies in the porous networks of real rocks. Predicting Petrophysical Parameters: A Project Sponsored by HTF and Maersk Oil and Gas.

  4. Self-similarity of phase-space networks of frustrated spin models and lattice gas models

    NASA Astrophysics Data System (ADS)

    Peng, Yi; Wang, Feng; Han, Yilong

    2013-03-01

    We studied the self-similar properties of the phase-spaces of two frustrated spin models and two lattice gas models. The frustrated spin models included (1) the anti-ferromagnetic Ising model on a two-dimensional triangular lattice (1a) at the ground states and (1b) above the ground states and (2) the six-vertex model. The two lattice gas models were (3) the one-dimensional lattice gas model and (4) the two-dimensional lattice gas model. The phase spaces were mapped to networks so that the fractal analysis of complex networks could be applied, i.e. the box-covering method and the cluster-growth method. These phase spaces, in turn, establish new classes of networks with unique self-similar properties. Models 1a, 2, and 3 with long-range power-law correlations in real space exhibit fractal phase spaces, while models 1b and 4 with short-range exponential correlations in real space exhibit nonfractal phase spaces. This behavior agrees with one of untested assumptions in Tsallis nonextensive statistics. Hong Kong GRC grants 601208 and 601911

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

    NASA Astrophysics Data System (ADS)

    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.

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

    DOE PAGESBeta

    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 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

  7. 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.

  8. 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

  9. 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

    2015-01-01

    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

  10. A numerical theory of lattice gas and lattice Boltzmann methods in the computation of solutions to nonlinear advective-diffusive systems

    SciTech Connect

    Elton, A.B.H.

    1990-09-24

    A numerical theory for the massively parallel lattice gas and lattice Boltzmann methods for computing solutions to nonlinear advective-diffusive systems is introduced. The convergence theory is based on consistency and stability arguments that are supported by the discrete Chapman-Enskog expansion (for consistency) and conditions of monotonicity (in establishing stability). The theory is applied to four lattice methods: Two of the methods are for some two-dimensional nonlinear diffusion equations. One of the methods is for the one-dimensional lattice method for the one-dimensional viscous Burgers equation. And one of the methods is for a two-dimensional nonlinear advection-diffusion equation. Convergence is formally proven in the L{sub 1}-norm for the first three methods, revealing that they are second-order, conservative, conditionally monotone finite difference methods. Computational results which support the theory for lattice methods are presented. In addition, a domain decomposition strategy using mesh refinement techniques is presented for lattice gas and lattice Boltzmann methods. The strategy allows concentration of computational resources on regions of high activity. Computational evidence is reported for the strategy applied to the lattice gas method for the one-dimensional viscous Burgers equation. 72 refs., 19 figs., 28 tabs.

  11. 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.

  12. Lattice gas cellular automation model for rippling and aggregation in myxobacteria

    NASA Astrophysics Data System (ADS)

    Alber, Mark S.; Jiang, Yi; Kiskowski, Maria A.

    2004-05-01

    A lattice gas cellular automation (LGCA) model is used to simulate rippling and aggregation in myxobacteria. An efficient way of representing cells of different cell size, shape and orientation is presented that may be easily extended to model later stages of fruiting body formation. This LGCA model is designed to investigate whether a refractory period, a minimum response time, a maximum oscillation period and non-linear dependence of reversals of cells on C-factor are necessary assumptions for rippling. It is shown that a refractory period of 2-3 min, a minimum response time of up to 1 min and no maximum oscillation period best reproduce rippling in the experiments of Myxococcus xanthus. Non-linear dependence of reversals on C-factor is critical at high cell density. Quantitative simulations demonstrate that the increase in wavelength of ripples when a culture is diluted with non-signaling cells can be explained entirely by the decreased density of C-signaling cells. This result further supports the hypothesis that levels of C-signaling quantitatively depend on and modulate cell density. Analysis of the interpenetrating high density waves shows the presence of a phase shift analogous to the phase shift of interpenetrating solitons. Finally, a model for swarming, aggregation and early fruiting body formation is presented.

  13. Ferromagnetism of a Repulsive Atomic Fermi Gas in an Optical Lattice: A Quantum Monte Carlo Study

    NASA Astrophysics Data System (ADS)

    Pilati, S.; Zintchenko, I.; Troyer, M.

    2014-01-01

    Using continuous-space quantum Monte Carlo methods, we investigate the zero-temperature ferromagnetic behavior of a two-component repulsive Fermi gas under the influence of periodic potentials that describe the effect of a simple-cubic optical lattice. Simulations are performed with balanced and with imbalanced components, including the case of a single impurity immersed in a polarized Fermi sea (repulsive polaron). For an intermediate density below half filling, we locate the transitions between the paramagnetic, and the partially and fully ferromagnetic phases. As the intensity of the optical lattice increases, the ferromagnetic instability takes place at weaker interactions, indicating a possible route to observe ferromagnetism in experiments performed with ultracold atoms. We compare our findings with previous predictions based on the standard computational method used in material science, namely density functional theory, and with results based on tight-binding models.

  14. More Efficient Thermalization of Gauge Fields in Lattice QCD Simulations

    SciTech Connect

    Frigori, R.B.; Cucchieri, A.; Mendes, T.; Mihara, A.

    2004-12-02

    We introduce a new thermalization algorithm for pure SU(2) lattice gauge theory by combining heat-bath and micro-canonical updates in a single step, while preserving ergodicity. We test the new algorithm in the two-dimensional case and compare its performance with the standard heat-bath method.

  15. The high density phase of the k-NN hard core lattice gas model

    NASA Astrophysics Data System (ADS)

    Nath, Trisha; Rajesh, R.

    2016-07-01

    The k-NN hard core lattice gas model on a square lattice, in which the first k next nearest neighbor sites of a particle are excluded from being occupied by another particle, is the lattice version of the hard disc model in two dimensional continuum. It has been conjectured that the lattice model, like its continuum counterpart, will show multiple entropy-driven transitions with increasing density if the high density phase has columnar or striped order. Here, we determine the nature of the phase at full packing for k up to 820 302 . We show that there are only eighteen values of k, all less than k  =  4134, that show columnar order, while the others show solid-like sublattice order.

  16. Driven diffusion in the two-dimensional lattice Coulomb gas: A model for flux flow in superconducting networks

    SciTech Connect

    Lee, J. ); Teitel, S. )

    1994-08-01

    We carry out driven-diffusion Monte Carlo simulations of the two-dimensional classical lattice Coulomb gas in an applied uniform electric field, as a model for vortex motion due to an applied dc current in a periodic superconducting network. A finite-size version of dynamic scaling is used to extract the dynamic critical exponent [ital z], and infer the nonlinear response at the transition temperature. We consider the Coulomb gases [ital f]=0 and [ital f]=1/2, corresponding to a superconducting network with an applied transverse magnetic field of zero, and one-half flux quantum per unit cell, respectively.

  17. Numerical Simulation of Capillary Channels Growth in Heterogeneous Porous Anode in Aluminum Electrolysis Cells by Lattice Boltzmann Method

    NASA Astrophysics Data System (ADS)

    Diop, Mouhamadou; Wang, Moran

    2014-11-01

    This paper presents results obtained from three-dimensional numerical simulations of multiphase reactive flows in porous anode block in aluminum cells controlling a great extent of mass, heat and chemical balance in the anode-cathode region. A lattice Boltzmann method based on thermal reactive multiphase flows, is developed to simulate the spatial and temporal distribution of fluids, the effects of gas rate and capillary instabilities in the cryolite. A new model, which involves eighteen lattice particles for the first and second derivative, is proposed to achieve accurate simulations at high fluid density ratio. The effects of the dissolution of gas and the capillary number on the flow field induced by gas bubbles evolution are investigated. It is found that capillary channels in the limit of small Stefan, the radial transport of reactant out of the capillary channel decay exponentially with the height of penetration in the porous anode. Several examples are solved by the proposed method to demonstrate the accuracy and robustness of the method.

  18. Common features in phase-space networks of frustrated spin models and lattice-gas models

    NASA Astrophysics Data System (ADS)

    Wang, Feng; Peng, Yi; Han, Yilong

    2012-02-01

    We mapped the phase spaces of the following four models into networks: (1a) the Ising antiferromagnet on triangular lattice at the ground state and (1b) above the ground state, (2) the six-vertex model (i.e. square ice or spin ice), (3) 1D lattice gas and (4) 2D lattice gas. Their phase-space networks share some common features including the Gaussian degree distribution, the Gaussian spectral density, and the small-world properties. Models 1a, 2 and 3 with long-range correlations in real space exhibit fractal phase spaces, while models 1b and 4 with short-range correlations in real space exhibit non-fractal phase spaces. This result supports one of the untested assumptions in Tsallis's non-extensive statistics.

  19. Creation of a low-entropy quantum gas of polar molecules in an optical lattice

    NASA Astrophysics Data System (ADS)

    Moses, Steven A.; Covey, Jacob P.; Miecnikowski, Matthew T.; Yan, Bo; Gadway, Bryce; Ye, Jun; Jin, Deborah S.

    2015-11-01

    Ultracold polar molecules, with their long-range electric dipolar interactions, offer a unique platform for studying correlated quantum many-body phenomena. However, realizing a highly degenerate quantum gas of molecules with a low entropy per particle is challenging. We report the synthesis of a low-entropy quantum gas of potassium-rubidium molecules (KRb) in a three-dimensional optical lattice. We simultaneously load into the optical lattice a Mott insulator of bosonic Rb atoms and a single-band insulator of fermionic K atoms. Then, using magnetoassociation and optical state transfer, we efficiently produce ground-state molecules in the lattice at those sites that contain one Rb and one K atom. The achieved filling fraction of 25% should enable future studies of transport and entanglement propagation in a many-body system with long-range dipolar interactions.

  20. Creation of a low-entropy quantum gas of polar molecules in an optical lattice.

    PubMed

    Moses, Steven A; Covey, Jacob P; Miecnikowski, Matthew T; Yan, Bo; Gadway, Bryce; Ye, Jun; Jin, Deborah S

    2015-11-01

    Ultracold polar molecules, with their long-range electric dipolar interactions, offer a unique platform for studying correlated quantum many-body phenomena. However, realizing a highly degenerate quantum gas of molecules with a low entropy per particle is challenging. We report the synthesis of a low-entropy quantum gas of potassium-rubidium molecules (KRb) in a three-dimensional optical lattice. We simultaneously load into the optical lattice a Mott insulator of bosonic Rb atoms and a single-band insulator of fermionic K atoms. Then, using magnetoassociation and optical state transfer, we efficiently produce ground-state molecules in the lattice at those sites that contain one Rb and one K atom. The achieved filling fraction of 25% should enable future studies of transport and entanglement propagation in a many-body system with long-range dipolar interactions. PMID:26542566

  1. Multiple-relaxation-time lattice Boltzmann simulations of turbulent channel and pipe flows.

    NASA Astrophysics Data System (ADS)

    Opadrishta, Harish; Peng, Cheng; Wang, Lian-Ping

    2015-11-01

    The mesoscopic Lattice Boltzmann method (LBM) has become a reliable alternative for solving incompressible turbulent flows. However, the statistics of a simulated turbulent flow near a curved boundary may deviate from the physical rotational invariance (RI) of lattice coordinates. The main objective of this study is to compare the effects of different lattice models on the simulation results of turbulent flows, and explore ways to restore RI near a curved boundary. We will apply D3Q19 and D3Q27 multiple-relaxation-time LBM models to simulate turbulent pipe and channel flows. The statistics of the simulated flows are examined to quantify the nature of departures from RI. To help understand whether the departure is originated from the bounce-back scheme at the solid wall, we will perform simulations of a turbulent channel flow with walls orientated at an angle from the lattice grid, and test the use of an overset lattice grid near a pipe wall. The Chapman-Enskog analysis of these models will be performed to probe RI errors near a boundary. Our goal is to eventually perform an accurate direct numerical simulation of a turbulent pipe flow, and compare the results to previous simulations based on the Navier-Stokes equations.

  2. Theory and lattice Boltzmann simulations of rapidly oscillating flows: Application to nanofluidics

    NASA Astrophysics Data System (ADS)

    Colosqui, Carlos Esteban

    This dissertation investigates oscillating flows of simple fluids in a wide range of frequency and density variation. Understanding these flows is of fundamental importance for state-of-the-art engineering applications such as nano/microelectromechanical systems (N/MEMS) operating in diverse fluidic environments. A fluid weakly perturbed from thermodynamic equilibrium relaxes back to equilibrium state on a time scale tau ˜lambda/ cs. In the low frequency limit tauo << 1 a predominantly viscous behavior is accurately predicted by the Navier-Stokes equations. We demonstrate that in the high-frequency limit tauo >> 1 a novel transition to viscoelastic flow occurs. The viscoelastic flow of simple fluids is mathematically described via analytical solution of the Boltzmann-BGK equation of kinetic gas theory. Theoretically predicted phenomena are numerically simulated via kinetic-based approaches (i.e. high-order lattice Boltzmann methods) and observed in physical experiments with nanomechanical resonators operating over a wide pressure (10-1 ≤ p ≤ 103torr) and frequency range (103 ≤ o ≤ 108sec-1). The principal results of this dissertation are: (1) We state that the limit tauo >> 1 of high-frequency flows is governed by a damped-wave equation (i.e. the telegraph equation); (2) A universal function for the energy dissipation rate in the entire range of frequency and pressure variation is derived and favorably compared against experimental and numerical data; (3) The derived extended hydrodynamic description predicts a novel viscoelastic transition of simple fluids that holds fundamental importance from both scientific and technological standpoints. (4) We prove that high-order lattice Boltzmann schemes employing finite Hermite expansions of the Boltzmann distribution and proper regularization procedures can accurately represent macroscopic physics of the investigated flows. (5) Qualitative and quantitative agreement between theory, simulation and experiment

  3. 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.

  4. The Hidden Symmetries of Spin-1 Ising Lattice Gas for Usual Quantum Hamiltonians

    NASA Astrophysics Data System (ADS)

    Payandeh, Farrin

    2016-02-01

    In this letter, the most common quantum Hamiltonian is exploited in order to compare the definite equivalences, corresponding to possible spin values in a lattice gas model, to those in a spin-1 Ising model. Our approach also requires interpolating both results in a p-state clock model, in order to find the hidden symmetries of both under consideration models.

  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. Population dynamics of intraguild predation in a lattice gas system.

    PubMed

    Wang, Yuanshi; Wu, Hong

    2015-01-01

    In the system of intraguild predation (IGP) we are concerned with, species that are in a predator-prey relationship, also compete for shared resources (space or food). While several models have been established to characterize IGP, mechanisms by which IG prey and IG predator can coexist in IGP systems with spatial competition, have not been shown. This paper considers an IGP model, which is derived from reactions on lattice and has a form similar to that of Lotka-Volterra equations. Dynamics of the model demonstrate properties of IGP and mechanisms by which the IGP leads to coexistence of species and occurrence of alternative states. Intermediate predation is shown to lead to persistence of the predator, while extremely big predation can lead to extinction of one/both species and extremely small predation can lead to extinction of the predator. Numerical computations confirm and extend our results. While empirical observations typically exhibit coexistence of IG predator and IG prey, theoretical analysis in this work demonstrates exact conditions under which this coexistence can occur. PMID:25447811

  7. 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

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

    NASA Astrophysics Data System (ADS)

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

    2012-02-01

    We use a dual gated device structure to introduce a gate-tunable periodic potential in a GaAs/AlGaAs two dimensional electron gas (2DEG). Using a suitable choice of gate voltages we can controllably alter the potential landscape in the 2DEG, thereby inducing either a periodic array of antidots or quantum dots. Antidots are artificial scattering centers, and therefore allow for a study of electron dynamics. On the other hand, a quantum dot lattice provides the opportunity to study correlated electron physics. We use a variety of electrical measurements such as magneto-resistance, thermo-voltage and current-voltage characteristics to probe these two contrasting regimes.

  9. 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.

  10. 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.

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

    NASA Astrophysics Data System (ADS)

    Wilson, Ryan M.; Bohn, John L.

    2011-02-01

    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 Cr52.

  12. Immiscible Lattice Gas with Long-Range Interaction

    NASA Astrophysics Data System (ADS)

    Tsumaya, Akira; Ohashi, Hirotada

    We developed a new LGA model which has the applicability for simulation of immiscible two phases with wide difference in density. We introduced long-range interparticle forces into the Rothman and Keller's ILG model to represent density difference between phases. We attempted some simulations of phase separation using our new model. Two-phase interfaces are stably made with density distribution coinciding with particle color distribution. Furthermore, the two-phase interface is clearer than that obtained by the Appert and Zaleski's LG model.

  13. Numerical modeling of carrier gas flow in atomic layer deposition vacuum reactor: A comparative study of lattice Boltzmann models

    SciTech Connect

    Pan, Dongqing; Chien Jen, Tien; Li, Tao; Yuan, Chris

    2014-01-15

    This paper characterizes the carrier gas flow in the atomic layer deposition (ALD) vacuum reactor by introducing Lattice Boltzmann Method (LBM) to the ALD simulation through a comparative study of two LBM models. Numerical models of gas flow are constructed and implemented in two-dimensional geometry based on lattice Bhatnagar–Gross–Krook (LBGK)-D2Q9 model and two-relaxation-time (TRT) model. Both incompressible and compressible scenarios are simulated and the two models are compared in the aspects of flow features, stability, and efficiency. Our simulation outcome reveals that, for our specific ALD vacuum reactor, TRT model generates better steady laminar flow features all over the domain with better stability and reliability than LBGK-D2Q9 model especially when considering the compressible effects of the gas flow. The LBM-TRT is verified indirectly by comparing the numerical result with conventional continuum-based computational fluid dynamics solvers, and it shows very good agreement with these conventional methods. The velocity field of carrier gas flow through ALD vacuum reactor was characterized by LBM-TRT model finally. The flow in ALD is in a laminar steady state with velocity concentrated at the corners and around the wafer. The effects of flow fields on precursor distributions, surface absorptions, and surface reactions are discussed in detail. Steady and evenly distributed velocity field contribute to higher precursor concentration near the wafer and relatively lower particle velocities help to achieve better surface adsorption and deposition. The ALD reactor geometry needs to be considered carefully if a steady and laminar flow field around the wafer and better surface deposition are desired.

  14. 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.

  15. Velocity and density profiles of granular flow in channels using a lattice gas automaton

    SciTech Connect

    Peng, G.; Ohta, T.

    1997-06-01

    We have performed two-dimensional lattice-gas-automaton simulations of granular flow between two parallel planes. We find that the velocity profiles have nonparabolic distributions, while simultaneously the density profiles are nonuniform. Under nonslip boundary conditions, deviation of velocity profiles from the parabolic form of Newtonian fluids is found to be characterized solely by ratio of maximal velocity at the center to the average velocity, though the ratio depends on the model parameters in a complex manner. We also find that the maximal velocity (u{sub max}) at the center is a linear function of the driving force (g) as u{sub max}={alpha}g{minus}{delta} with nonzero {delta} in contrast with Newtonian fluids. Regarding density profiles, we observe that densities near the boundaries are higher than those in the center. The width of higher densities (above the average density) relative to the channel width is a decreasing function of a variable which scales with the driving force (g), energy dissipation parameter ({epsilon}), and the width of the system (L) as g{sup {mu}}L{sup {nu}}/{epsilon} with exponents {mu}=1.4{plus_minus}0.1 and {nu}=0.5{plus_minus}0.1. A phenomenological theory based on a scaling argument is presented to interpret these findings. {copyright} {ital 1997} {ital The American Physical Society}

  16. Lattice-Boltzmann simulations of the drag force on a sphere approaching a superhydrophobic striped plane

    NASA Astrophysics Data System (ADS)

    Dubov, Alexander L.; Schmieschek, Sebastian; Asmolov, Evgeny S.; Harting, Jens; Vinogradova, Olga I.

    2014-01-01

    By means of lattice-Boltzmann simulations the drag force on a sphere of radius R approaching a superhydrophobic striped wall has been investigated as a function of arbitrary separation h. Superhydrophobic (perfect-slip vs. no-slip) stripes are characterized by a texture period L and a fraction of the gas area ϕ. For very large values of h/R, we recover the macroscopic formulae for a sphere moving towards a hydrophilic no-slip plane. For h/R = O(1), the drag force is smaller than predicted by classical theories for hydrophilic no-slip surfaces, but larger than expected for a sphere interacting with a uniform perfectly slipping wall. At a thinner gap, h ≪ R the force reduction compared to a classical result becomes more pronounced, and is maximized by increasing ϕ. In the limit of very small separations, our simulation data are in quantitative agreement with an asymptotic equation, which relates a correction to a force for superhydrophobic slip to texture parameters. In addition, we examine the flow and pressure field and observe their oscillatory character in the transverse direction in the vicinity of the wall, which reflects the influence of the heterogeneity and anisotropy of the striped texture. Finally, we investigate the lateral force on the sphere, which is detectable in case of very small separations and is maximized by stripes with ϕ = 0.5.

  17. Quantum Control by Imaging: The Zeno Effect in an Ultracold Lattice Gas

    NASA Astrophysics Data System (ADS)

    Patil, Yogesh Sharad; Chakram, Srivatsan; Vengalattore, Mukund

    2015-05-01

    We demonstrate the control of quantum tunneling in an ultracold lattice gas by the measurement backaction imposed by an imaging process. A in situ imaging technique is used to acquire repeated images of an ultracold gas confined in a shallow optical lattice. The backaction induced by these position measurements modifies the coherent quantum tunneling of atoms within the lattice. By varying the rate at which atoms are imaged, we observe the crossover from the weak measurement regime, where the measurement has a negligible effect on coherent dynamics, to the strong measurement regime, where measurement-induced localization leads to a dramatic suppression of tunneling. The latter effect is a manifestation of the Quantum Zeno effect. We thereby demonstrate the paradigmatic Heisenberg microscope in a lattice gas, and shed light on the implications of quantum measurement on the coherent evolution of a mesoscopic quantum system. Our technique demonstrates a powerful tool for the control of an interacting many-body quantum system via spatially resolved measurement backaction. This work is supported by the ARO MURI on non-equilibrium dynamics.

  18. Vortex lattices in strongly interacting Fermi gas with crossed-beam dipole trap

    NASA Astrophysics Data System (ADS)

    Wu, Yuping; Yao, Xingcan; Chen, Haoze; Liu, Xiangpei; Wang, Xiaoqiong

    2016-05-01

    We have built an experiment system to explore the dynamic and vortex in quantum degenerate Li6 gas. By using UV MOT and crossed-beam dipole trap, we obtained BEC of 2* 105 molecules. With a tightly focused 532nm laser beam as rotating bucket wall, We observed vortex formation in strongly interacting fermi superfluid. At suitable stirring frequency we produced the condensate of fermi pairs for which up to 10 vortices were simultaneously present. We produced vortex lattices in different magnetic fields (from BEC side to BCS side). Also we measured the lifetime of vortex lattices in different interaction region. This work was funded by CAS and USTC.

  19. Time-normalized correlation function of ultracold atomic gas released from an optical lattice

    SciTech Connect

    Li Yan; Chen Lisheng; Xiong Hongwei

    2007-12-15

    The time-correlation function of ultracold atomic gas is theoretically investigated. Atoms are initially confined in an optical lattice and in a Mott insulator regime. We consider the effect of gravity on the time correlation among atomic wave functions when the atomic cloud is released from the optical lattice. The time-correlation function in this process displays sharp peaks, a feature that is analogous to the spatial-normalized correlation observed in recent experiments. The origin and properties of the interference pattern are theoretically investigated in detail. Similar to the spatial correlation, the time correlation in expanding atomic clouds reveals the ordering of indistinguishable particles in an optical lattice. Experimental detection scheme and its potential use in the measurement of gravitational acceleration are briefly discussed.

  20. Role of interspecies interactions in the preparation of a low-entropy gas of polar molecules in a lattice

    NASA Astrophysics Data System (ADS)

    Safavi-Naini, A.; Wall, M. L.; Rey, A. M.

    2015-12-01

    The preparation of a quantum degenerate gas of heteronuclear molecules has been an outstanding challenge. We use path-integral quantum Monte Carlo simulations to understand the role of interactions and finite temperature effects in the protocol currently employed to adiabatically prepare a low-entropy gas of polar molecules in a lattice starting from an ultracold Bose-Fermi mixture. We find that interspecies interactions affect the final temperature of the mixture after the adiabatic loading procedure and detrimentally limit the molecular peak filling. Our conclusions are in agreement with recent experimental measurements [Moses et al., Science 350, 659 (2015), 10.1126/science.aac6400] and therefore are of immediate relevance for the myriad experiments that aim to form molecules from dual-species atomic gases.

  1. Permeability of vesicular Stromboli basaltic glass: Lattice Boltzmann simulations and laboratory measurements

    SciTech Connect

    Bai, Liping; Baker, Don R.; Hill, Reghan J.

    2010-09-17

    The permeabilities of vesicular Stromboli basaltic glasses were determined using lattice Boltzmann (LB) simulations and laboratory measurements. Lattice Boltzmann simulations were performed to simulate flow through vesicular Stromboli basaltic glasses with porosities, {phi}, from 5% to 92%. The simulations and measurements provide a power law Darcian permeability-porosity relationship k(Phi) = c ({phi}){sup 5} with c = 2.35 x 10{sup -20} from LB simulations and 5.33 x 10{sup -21} from measurements, where k is in m{sup 2}. These permeabilities of vesiculated basalts are about 1 to 2 orders of magnitude higher than in rhyolitic and dacitic volcanic rocks with the same porosity; this difference is attributed to a higher bubble interconnectivity and larger bubble apertures in our basaltic samples. The Darcian flow permeability k{sub 1} (m{sup 2}) and non-Darcian flow permeability k{sub 2} (m) are highly dependent on bubble size, D, and porosity with k{sub 1} = 7.66 x 10{sup -17}[D{sup 2{phi}3}/(1 - {phi}){sup 2}] and k{sub 2} = 2.78 x 10{sup -9}[D{phi}{sup 3}/(1 - {phi})]. Samples with power law bubble size distributions can produce higher permeabilities than samples with exponential bubble size distributions. The Darcian and non-Darcian flow regimes are delineated, demonstrating that the Darcian flow occurs at the Forchheimer number, Fo, below 0.2-1, and the transitional flow (Forchheimer flow) occurs in the Forchheimer number range 1 to 10. The correlations between friction factor, f{sub k}, and Fo are constrained by the permeability measurements, and are in good agreement with simulations: f{sub k} = (1.11 {+-} 0.17) + [(0.66 {+-} 0.39)/Fo] (measurements) and f{sub k} = (0.59 {+-} 0.49) + [(1.0 {+-} 0.01)/Fo] (LB simulations). Our results show that f{sub k} depends on k{sub 2}, pore size, and pore geometry at small Fo and tends to be a constant at large Fo. The f{sub k} - Fo correlations imply a gradual transition from Darcian to non-Darcian flow, rather than an

  2. Quantum simulation of magnetic kinks with dipolar lattice gases

    NASA Astrophysics Data System (ADS)

    Cao, Lushuai; Yin, Xiangguo; Schmelcher, Peter

    2015-05-01

    We propose an effective Ising spin chain constructed with dipolar quantum gases confined in a one-dimensional optical superlattice. Mapping the motional degrees of freedom of a single particle in the lattice onto a pseudo-spin results in effective transverse and longitudinal magnetic fields. This effective Ising spin chain exhibits a quantum phase transition from a paramagnetic to a single-kink phase as the dipolar interaction increases. Particularly in the single-kink phase, a magnetic kink arises in the effective spin chain and behaves as a quasi-particle in a pinning potential exerted by the longitudinal magnetic field. Being realizable with current experimental techniques, this effective Ising chain presents a unique platform for emulating the quantum phase transition as well as the magnetic kink effects in the Ising-spin chain and enriches the toolbox for quantum emulation of spin models by ultracold quantum gases.

  3. 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.

  4. Coupling of the model reduction technique with the lattice Boltzmann method for combustion simulations

    SciTech Connect

    Chiavazzo, Eliodoro; Karlin, Iliya V.; Gorban, Alexander N.; Boulouchos, Konstantinos

    2010-10-15

    A new framework of simulation of reactive flows is proposed based on a coupling between accurate reduced reaction mechanism and the lattice Boltzmann representation of the flow phenomena. The model reduction is developed in the setting of slow invariant manifold construction, and the simplest lattice Boltzmann equation is used in order to work out the procedure of coupling of the reduced model with the flow solver. Practical details of constructing slow invariant manifolds of a reaction system under various thermodynamic conditions are reported. The proposed method is validated with the two-dimensional simulation of a premixed counterflow flame in the hydrogen-air mixture. (author)

  5. Quantum Field Theories on the Lattice : Concepts behind their Numerical Simulations

    NASA Astrophysics Data System (ADS)

    Bietenholz, Wolfgang

    2011-09-01

    We review the basic ideas behind numerical simulations of quantum field theory, which lead to non-perturbative results in particle physics. We first sketch the functional integral formulation of quantum mechanics, its transition to Euclidean time and the link to statistical mechanics. Then we proceed to quantum field theory in the lattice regularization, and its applications to scalar fields, gauge fields and fermions. In particular we address the treatment of chiral symmetry. At last we describe the formulation of lattice QCD and comment on simulations and results.

  6. Lattice Boltzmann simulation of a fluid flow around a triangular unit of three isothermal cylinders

    NASA Astrophysics Data System (ADS)

    Alinejad, J.

    2016-01-01

    The lattice Boltzmann method is employed to simulate heat transfer in the flow past three arrangements of elliptical and circular cylinders under an isothermal boundary condition. The lattice Boltzmann equations and the Bhatnagar-Gross-Krook model are used to simulate two-dimensional forced convection at 30 ≤ Re ≤ 100 and Pr = 0.71. Pressure distributions, isotherms, and streamlines are obtained. Vortex shedding maps are observed in detail for several cases. The present results are in good agreement with available experimental and numerical data.

  7. Three-Dimensional Parallel Lattice Boltzmann Hydrodynamic Simulations of Turbulent Flows in Interstellar Dark Clouds

    NASA Astrophysics Data System (ADS)

    Muders, Dirk

    1995-08-01

    Exploring the clumpy and filamentary structure of interstellar molecular clouds is one of the key problems of modern astrophysics. So far, we have little knowledge of the physical processes that cause the structure, but turbulence is suspected to be essential. In this thesis I study turbulent flows and how they contribute to the structure of interstellar dark clouds. To this end, three-dimensional numerical hydrodynamic simulations are needed since the detailed turbulent spatial and velocity structure cannot be analytically calculated. I employ the ``Lattice Boltzmann Method'', a recently developed numerical method which solves the Boltzmann equation in a discretized phase space. Mesoscopic particle packets move with fixed velocities on a Cartesian lattice and at each time step they exchange mass according to given rules. Because of its mainly local operations the method is well suited for application on parallel or clustered computers. As part of my thesis I have developed a parallelized ``Lattice Boltzmann Method'' hydrodynamics code. I have improved the numerical stability for Reynolds numbers of up to 104.5 and Mach numbers of up to 0.9 and I have extended the method to include a second miscible fluid phase. The code has been used on the three currently most powerful workstations at the ``Max-Planck-Institut für Radioastronomie'' in Bonn and on the massively parallel mainframe CM-5 at the ``Gesellschaft für Mathematik und Datenverarbeitung'' in St. Augustin. The simulations consist of collimated shear flows and the motion of molecular clumps through an ambient medium. The dependence of the emerging structure on Reynolds and Mach numbers is studied. The main results are (1) that distinct clumps and filaments appear only at the transition between laminar and fully turbulent flow at Reynolds numbers between 500 and 5000 and (2) that subsonic viscous shear flows are capable of producing the dark cloud velocity structure. The unexpectedly low Reynolds numbers can

  8. Phase transitions in a 3 dimensional lattice loop gas

    NASA Astrophysics Data System (ADS)

    MacKenzie, Richard; Nebia-Rahal, F.; Paranjape, M. B.

    2010-06-01

    We investigate, via Monte Carlo simulations, the phase structure of a system of closed, nonintersecting but otherwise noninteracting, loops in 3 Euclidean dimensions. The loops correspond to closed trajectories of massive particles and we find a phase transition as a function of their mass. We identify the order parameter as the average length of the loops at equilibrium. This order parameter exhibits a sharp increase as the mass is decreased through a critical value, the behavior seems to be a crossover transition. We believe that the model represents an effective description of the broken-symmetry sector of the 2+1 dimensional Abelian Higgs model, in the extreme strong coupling limit. The massive gauge bosons and the neutral scalars are decoupled, and the relevant low-lying excitations correspond to vortices and antivortices. The functional integral can be approximated by a sum over simple, closed vortex loop configurations. We present a novel fashion to generate nonintersecting closed loops, starting from a tetrahedral tessellation of three space. The two phases that we find admit the following interpretation: the usual Higgs phase and a novel phase which is heralded by the appearance of effectively infinitely long loops. We compute the expectation value of the Wilson loop operator and that of the Polyakov loop operator. The Wilson loop exhibits perimeter law behavior in both phases implying that the transition corresponds neither to the restoration of symmetry nor to confinement. The effective interaction between external charges is screened in both phases, however there is a dramatic increase in the polarization cloud in the novel phase as shown by the energy shift introduced by the Wilson loop.

  9. 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.

  10. 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. PMID:19113687

  11. Bias-free simulation of diffusion-limited aggregation on a square lattice

    NASA Astrophysics Data System (ADS)

    Loh, Yen Lee

    We identify sources of systematic error in traditional simulations of the Witten-Sander model of diffusion-limited aggregation (DLA) on a square lattice. Based on semi-analytic solutions of the walk-to-line and walk-to-square first-passage problems, we develop an algorithm that reduces the simulation bias to below 10-12. We grow clusters of 108 particles on 65536 × 65536 lattices. We verify that lattice DLA clusters inevitably grow into anisotropic shapes, dictated by the anisotropy of the aggregation process. We verify that the fractal dimension evolves from the continuum DLA value, D = 1 . 71 , for small disk-shaped clusters, towards Kesten's bound of D = 3 / 2 for highly anisotropic clusters with long protruding arms.

  12. Higher representations on the lattice: Numerical simulations, SU(2) with adjoint fermions

    SciTech Connect

    Del Debbio, Luigi; Patella, Agostino; Pica, Claudio

    2010-05-01

    We discuss the lattice formulation of gauge theories with fermions in arbitrary representations of the color group and present in detail the implementation of the hybrid Monte Carlo (HMC)/rational HMC algorithm for simulating dynamical fermions. We discuss the validation of the implementation through an extensive set of tests and the stability of simulations by monitoring the distribution of the lowest eigenvalue of the Wilson-Dirac operator. Working with two flavors of Wilson fermions in the adjoint representation, benchmark results for realistic lattice simulations are presented. Runs are performed on different lattice sizes ranging from 4{sup 3}x8 to 24{sup 3}x64 sites. For the two smallest lattices we also report the measured values of benchmark mesonic observables. These results can be used as a baseline for rapid cross-checks of simulations in higher representations. The results presented here are the first steps toward more extensive investigations with controlled systematic errors, aiming at a detailed understanding of the phase structure of these theories, and of their viability as candidates for strong dynamics beyond the standard model.

  13. Lattice simulation study of SU(2) QCD with a nonzero baryon density

    NASA Astrophysics Data System (ADS)

    Braguta, V. V.; Kotov, A. Yu.; Nikolaev, A. A.; Valgushev, S. N.

    2015-06-01

    The lattice simulation of SU(2) QCD with two quark dynamical flavors and a nonzero baryon chemical potential has been performed. The dependence of the Polyakov loop and chiral condensate on the chemical potential has been studied. It has been shown that the chemical potential reduces the chiral condensate, thus weakening the breaking of the chiral symmetry.

  14. Effects of lateral diffusion on morphology and dynamics of a microscopic lattice-gas model of pulsed electrodeposition

    NASA Astrophysics Data System (ADS)

    Frank, Stefan; Roberts, Daniel E.; Rikvold, Per Arne

    2005-02-01

    The influence of nearest-neighbor diffusion on the decay of a metastable low-coverage phase (monolayer adsorption) in a square lattice-gas model of electrochemical metal deposition is investigated by kinetic Monte Carlo simulations. The phase-transformation dynamics are compared to the well-established Kolmogorov-Johnson-Mehl-Avrami theory. The phase transformation is accelerated by diffusion, but remains in accord with the theory for continuous nucleation up to moderate diffusion rates. At very high diffusion rates the phase-transformation kinetic shows a crossover to instantaneous nucleation. Then, the probability of medium-sized clusters is reduced in favor of large clusters. Upon reversal of the supersaturation, the adsorbate desorbs, but large clusters still tend to grow during the initial stages of desorption. Calculation of the free energy of subcritical clusters by enumeration of lattice animals yields a quasiequilibrium distribution which is in reasonable agreement with the simulation results. This is an improvement relative to classical droplet theory, which fails to describe the distributions, since the macroscopic surface tension is a bad approximation for small clusters.

  15. 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.

  16. Boltzmann Fluctuations in Numerical Simulations of Nonequilibrium Lattice Threshold Systems

    SciTech Connect

    Rundle, J.B.; Klein, W.; Gross, S.; Turcotte, D.L.

    1995-08-21

    Nonequilibrium threshold systems such as slider blocks are now used to model a variety of dynamical systems, including earthquake faults, driven neural networks, and sliding charge density waves. We show that for general mean field models driven at low rates fluctuations in the internal energy field are characterized by Boltzmann statistics. Numerical simulations confirm this prediction. Our results indicate that mean field models can be effectively treated as equilibrium systems.

  17. Three-dimensional, Off-lattice Monte Carlo Kinetics Simulations of Interstellar Grain Chemistry and Ice Structure

    NASA Astrophysics Data System (ADS)

    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 H2O, H2, O2, and H2O2. 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 × 104 cm-3, appropriate for dark interstellar clouds, is found to produce a fairly smooth and non-porous ice mantle. At all densities, H2 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 H2. 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.

  18. 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.

  19. Continuous in situ fluorescence imaging of an ultracold Fermi gas in an optical lattice

    NASA Astrophysics Data System (ADS)

    Anderson, Rhys; Edge, Graham; Day, Ryan; Nino, Daniel; Trotzky, Stefan; Thywissen, Joseph

    2015-05-01

    We demonstrate continuous in situ fluorescence imaging of ultracold fermionic 40K atoms held in a three-dimensional optical lattice with 527 nm periodicity. Using a 4S-4P1/2 grey molasses cooling scheme with a coherent dark state, we obtain a photon scattering rate exceeding 1 kHz while measuring a steady-state population of the vibrational ground state of 80%. Collecting the scattered photons through a 200 μm thin sapphire vacuum window and into a microscope objective allows us to image the in situ density distribution of the lattice gas. Spatially selective state manipulation is used to reduce the number of occupied lattice planes along the imaging direction, as well as to create density patterns along the transverse direction. We characterize the performance of the imaging protocol over a wide range of parameters. For larger-than-unity site occupation we observe efficient removal of atoms due to light-assisted collisions. Singly occupied lattice sites can be continuously imaged for several seconds. This method is suitable for high-resolution imaging of a many-body system in the Fermi-Hubbard regime.

  20. Density-induced processes in quantum gas mixtures in optical lattices

    NASA Astrophysics Data System (ADS)

    Jürgensen, Ole; Sengstock, Klaus; Lühmann, Dirk-Sören

    2012-10-01

    We show that off-site processes and multiorbital physics have a crucial impact on the phase diagram of quantum gas mixtures in optical lattices. In particular, we discuss Bose-Fermi mixtures where the intra- and interspecies interactions induce competing density-induced hopping processes, the so-called bond-charge interactions. Furthermore, higher bands strongly influence tunneling and on-site interactions. We apply a multiorbital interaction-induced dressing of the lowest band, which leads to renormalized hopping processes. These corrections give rise to an extended Hubbard model with intrinsically occupation-dependent parameters. The resulting decrease of the tunneling competes with a decrease of the total on-site interaction energy, both affecting the critical lattice depth of the superfluid to Mott-insulator transition. In contrast to the standard Bose-Fermi Hubbard model, we predict a large shift of the transition to shallower lattice depths with increasing Bose-Fermi attraction. The applied theoretical model allows an accurate prediction of the modified tunneling amplitudes and the critical lattice depth, both being recently observed experimentally.

  1. 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.

  2. Off-Lattice Monte Carlo Simulation of Supramolecular Polymer Architectures

    NASA Astrophysics Data System (ADS)

    Amuasi, H. E.; Storm, C.

    2010-12-01

    We introduce an efficient, scalable Monte Carlo algorithm to simulate cross-linked architectures of freely jointed and discrete wormlike chains. Bond movement is based on the discrete tractrix construction, which effects conformational changes that exactly preserve fixed-length constraints of all bonds. The algorithm reproduces known end-to-end distance distributions for simple, analytically tractable systems of cross-linked stiff and freely jointed polymers flawlessly, and is used to determine the effective persistence length of short bundles of semiflexible wormlike chains, cross-linked to each other. It reveals a possible regulatory mechanism in bundled networks: the effective persistence of bundles is controlled by the linker density.

  3. 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.

  4. 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.

  5. Superconductivity from long-range interaction: A crossover between the electron gas and the lattice model

    NASA Astrophysics Data System (ADS)

    Onari, Seiichiro; Arita, Ryotaro; Kuroki, Kazuhiko; Aoki, Hideo

    2006-01-01

    We explore how the superconductivity arising from the on-site electron-electron repulsion changes when the repulsion is made long-ranged, 1/r -like interaction by introducing an extended Hubbard model with the repulsion extended to distant (12th) neighbors. With a simplified fluctuation-exchange approximation, we have found for the square lattice that: (i) As the band filling becomes dilute enough, the charge susceptibility becomes comparable with the spin susceptibility, where p - and then s -wave pairings become relatively dominant, in agreement with the result for the electron gas by Takada, while (ii) the d wave, which reflects the lattice structure, dominates well away from the half-filling. All of these can be understood in terms of the spin and charge structures along with the shape and size of the Fermi surface.

  6. Quantum fluctuations of the vortex-lattice state in an ultrafast rotating Bose gas

    SciTech Connect

    Li Qiong; Feng Bo; Li Dingping

    2011-04-15

    Quantum fluctuations in an ultrafast rotating Bose gas at zero temperature are investigated. We calculate the condensate density perturbatively to show that no condensate is present in the thermodynamic limit. The excitation from Gaussian fluctuations around the mean-field solution causes infrared divergences in loop diagrams, nevertheless, in calculating the atom number density, the correlation functions and the free energy, we find that the sum of the divergences in the same loop order vanishes and we obtain finite physical quantities. The long-range correlation is explored and the algebraic decay exponent for the single-particle correlation function is obtained. The atom number density distribution is obtained at the one-loop level, which illustrates the quantum fluctuation effects to melt the mean-field vortex lattice. By the nonperturbative Gaussian variational method, we locate the spinodal point of the vortex-lattice state.

  7. Quantum fluctuations of the vortex-lattice state in an ultrafast rotating Bose gas

    NASA Astrophysics Data System (ADS)

    Li, Qiong; Feng, Bo; Li, Dingping

    2011-04-01

    Quantum fluctuations in an ultrafast rotating Bose gas at zero temperature are investigated. We calculate the condensate density perturbatively to show that no condensate is present in the thermodynamic limit. The excitation from Gaussian fluctuations around the mean-field solution causes infrared divergences in loop diagrams, nevertheless, in calculating the atom number density, the correlation functions and the free energy, we find that the sum of the divergences in the same loop order vanishes and we obtain finite physical quantities. The long-range correlation is explored and the algebraic decay exponent for the single-particle correlation function is obtained. The atom number density distribution is obtained at the one-loop level, which illustrates the quantum fluctuation effects to melt the mean-field vortex lattice. By the nonperturbative Gaussian variational method, we locate the spinodal point of the vortex-lattice state.

  8. Self-avoiding modes of motion in a deterministic Lorentz lattice gas

    NASA Astrophysics Data System (ADS)

    Webb, B. Z.; Cohen, E. G. D.

    2014-08-01

    We study the motion of a particle on the two-dimensional honeycomb lattice, whose sites are occupied by either flipping rotators or flipping mirrors, which scatter the particle according to a deterministic rule. For both types of scatterers we find a new type of motion that has not been observed in a Lorentz Lattice gas, where the particle's trajectory is a self-avoiding walk between returns to its initial position. We show that this behavior is a consequence of the deterministic scattering rule and the particular class of initial scatterer configurations we consider. Since self-avoiding walks are one of the main tools used to model the growth of crystals and polymers, the particle's motion in this class of systems is potentially important for the study of these processes.

  9. Towards the reliable calculation of residence time for off-lattice kinetic Monte Carlo simulations

    NASA Astrophysics Data System (ADS)

    Alexander, Kathleen C.; Schuh, Christopher A.

    2016-08-01

    Kinetic Monte Carlo (KMC) methods have the potential to extend the accessible timescales of off-lattice atomistic simulations beyond the limits of molecular dynamics by making use of transition state theory and parallelization. However, it is a challenge to identify a complete catalog of events accessible to an off-lattice system in order to accurately calculate the residence time for KMC. Here we describe possible approaches to some of the key steps needed to address this problem. These include methods to compare and distinguish individual kinetic events, to deterministically search an energy landscape, and to define local atomic environments. When applied to the ground state  ∑5(2 1 0) grain boundary in copper, these methods achieve a converged residence time, accounting for the full set of kinetically relevant events for this off-lattice system, with calculable uncertainty.

  10. 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.

  11. 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.

  12. Computer simulation of fracture processes of concrete using mesolevel models of lattice structures

    SciTech Connect

    Leite, J.P.B.; Slowik, V.; Mihashi, H

    2004-06-01

    Mesolevel simulations were used to describe fracture processes in concrete. A new stochastic-heuristic algorithm was developed for generating the composite structure of concrete in 3-D space, producing specimens with comparably high aggregate content and realistic distribution. Aggregate particles were described as ellipsoids, allowing control in shape and size distributions. The continuum was discretised into lattices of linear elements, in structural analyses. For 2-D analyses, slices from the 3-D specimen were idealised as planar trusses/frames, while for the 3-D analyses the specimens were idealised as space structures. Fibre-reinforced concrete (FRC) was also modelled by introducing additional linear elements interconnecting distant nodes of the lattice. Compression, direct tension and wedge-splitting tests were simulated. Parametrical study was carried out to investigate the effect of different material properties and proportions in concrete admixtures. Simulation results are in agreement with experimental observations. Applicability and enhancements for such models are discussed and future research directions are proposed.

  13. Rossby vortex simulation on a paraboloidal coordinate system using the lattice Boltzmann method.

    PubMed

    Yu, H; Zhao, K

    2001-11-01

    In this paper, we apply our compressible lattice Boltzmann model to a rotating parabolic coordinate system to simulate Rossby vortices emerging in a layer of shallow water flowing zonally in a rotating paraboloidal vessel. By introducing a scaling factor, nonuniform curvilinear mesh can be mapped to a flat uniform mesh and then normal lattice Boltzmann method works. Since the mass per unit area on the two-dimensional (2D) surface varies with the thickness of the water layer, the 2D flow seems to be "compressible" and our compressible model is applied. Simulation solutions meet with the experimental observations qualitatively. Based on this research, quantitative solutions and many natural phenomena simulations in planetary atmospheres, oceans, and magnetized plasma, such as the famous Jovian Giant Red Spot, the Galactic Spiral-vortex, the Gulf Stream, and the Kuroshio Current, etc., can be expected. PMID:11736137

  14. Simulations of Heated Bluff-Bodies with the Multi-Speed Entropic Lattice Boltzmann Method

    NASA Astrophysics Data System (ADS)

    Frapolli, Nicolò; Chikatamarla, Shyam S.; Karlin, Ilya

    2015-12-01

    Two-dimensional simulations of heated circular and square cylinders are performed in order to validate a recently introduced entropic thermal lattice Boltzmann model (Frapolli et al. in Phys Rev E 90:043306, 2014), and the new boundary conditions for complex walls and multi-speed lattices. Validation is carried out by comparing simulation results with other reference simulations and experiments. For the hydrodynamic field, the wake structure was analyzed by means of the wake recirculation length for both steady and unsteady two-dimensional regimes, by comparing the Strouhal number of the vortex shedding associated with the first instability of the hydrodynamic field, and qualitatively by showing the streamlines for different Reynolds numbers. For the thermal part of the simulations, isotherms and mean Nusselt number are qualitatively and quantitatively compared with the literature results. All the computed quantities are found to agree excellently with the reference data available in the literature. This opens door for accurate simulations in complex geometries in thermal and compressible flow regimes with multi-speed lattices.

  15. Atomistic lattice-gas modeling of CO oxidation on Pd(100): temperature-programmed spectroscopy and steady-state behavior.

    PubMed

    Liu, Da-Jiang; Evans, J W

    2006-04-21

    We have developed an atomistic lattice-gas model for the catalytic oxidation of CO on single-crystal Pd(100) surfaces under ultrahigh vacuum conditions. This model necessarily incorporates an detailed description of adlayer ordering and adsorption-desorption kinetics both for CO on Pd(100), and for oxygen on Pd(100). Relevant energetic parameters are determined by comparing model predictions with experiment, together with some guidance from density functional theory calculations. The latter also facilitates description of the interaction and reaction of adsorbed CO and oxygen. Kinetic Monte Carlo simulations of this reaction model are performed to predict temperature-programmed reaction spectra, as well as steady-state bifurcation behavior. PMID:16674249

  16. Beyond classical nucleation theory: A 2-D lattice-gas automata model

    NASA Astrophysics Data System (ADS)

    Hickey, Joseph

    Nucleation is the first step in the formation of a new phase in a thermodynamic system. The Classical Nucleation Theory (CNT) is the traditional theory used to describe this phenomenon. The object of this thesis is to investigate nucleation beyond one of the most significant limitations of the CNT: the assumption that the surface tension of a nucleating cluster of the new phase is independent of the cluster's size and has the same value that it would have in the bulk of the new phase. In order to accomplish this, we consider a microscopic, two-dimensional Lattice Gas Automata (LGA) model of precipitate nucleation in a supersaturated system, with model input parameters Ess (solid particle-to-solid particle bonding energy), Esw (solid particle-to-water particle bonding energy), eta (next-to-nearest neighbour bonding coeffiicent in solid phase), and Cin (initial solute concentration). The LGA method was chosen for its advantages of easy implementation, low memory requirements, and fast computation speed. Analytical results for the system's concentration and the crystal radius as functions of time are derived and the former is fit to the simulation data in order to determine the system's equilibrium concentration. A mean first-passage time (MFPT) technique is used to obtain the nucleation rate and critical nucleus size from the simulation data. The nucleation rate and supersaturation are evaluated using a modification to the CNT that incorporates a two-dimensional, radius-dependent surface tension term. The Tolman parameter, delta, which controls the radius-dependence of the surface tension, decreases (increases) as a function of the magnitude of Ess (Esw), at fixed values of eta and Esw (Ess). On the other hand, delta increases as eta increases while E ss and Esw are held constant. The constant surface tension term of the CNT, Sigma0, increases (decreases) with increasing magnitudes of Ess (Esw) fixed values of Esw (Ess), and increases as eta is increased. Together

  17. Adsorption isotherm predicted from a lattice gas with general lateral interactions in a single-phase regime

    NASA Astrophysics Data System (ADS)

    Medved', I.; Trník, A.; Černý, Robert

    2014-12-01

    We investigate which isotherm equation arises when a lattice gas with rather general lateral interactions is used to model an adsorption of particles on a solid surface at subcritical temperatures. For simplicity, an energetically homogeneous surface is considered, and only a single phase is assumed to be stable in the system. We show that, up to a constant, the result is a sum of terms that have the same form as the Hill isotherm or, less accurately, as the Freundlich isotherm. Each of these terms contains three types of microscopic parameters whose relation to the details of the considered lattice gas, such as its lateral interactions, is provided. We also provide a formula for the heat of adsorption and discuss the phenomenon of adsorption compression. We illustrate the results for a simple lattice gas on a triangular lattice with pair and triple interactions. Possible extensions to inhomogeneous surfaces, multi-component adsorption, and phase coexistence regions are pointed out.

  18. 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.

  19. Entropic lattice Boltzmann model for gas dynamics: Theory, boundary conditions, and implementation

    NASA Astrophysics Data System (ADS)

    Frapolli, N.; Chikatamarla, S. S.; Karlin, I. V.

    2016-06-01

    We present in detail the recently introduced entropic lattice Boltzmann model for compressible flows [N. Frapolli et al., Phys. Rev. E 92, 061301(R) (2015), 10.1103/PhysRevE.92.061301]. The model is capable of simulating a wide range of laminar and turbulent flows, from thermal and weakly compressible flows to transonic and supersonic flows. The theory behind the construction of the model is laid out and its thermohydrodynamic limit is discussed. Based on this theory and the hydrodynamic limit thereof, we also construct the boundary conditions necessary for the simulation of solid walls. We present the inlet and outlet boundary conditions as well as no-slip and free-slip boundary conditions. Details necessary for the implementation of the compressible lattice Boltzmann model are also reported. Finally, simulations of compressible flows are presented, including two-dimensional supersonic and transonic flows around a diamond and a NACA airfoil, the simulation of the Schardin problem, and the three-dimensional simulation of the supersonic flow around a conical geometry.

  20. Simulation of liquid-vapour phase separation on GPUs using Lattice Boltzmann models with off-lattice velocity sets

    NASA Astrophysics Data System (ADS)

    Biciuşcă, Tonino; Horga, Adrian; Sofonea, Victor

    2015-10-01

    We use a two-dimensional Lattice Boltzmann model to investigate the liquid-vapour phase separation in an isothermal van der Waals fluid. The model is based on the expansion of the distribution function up to the third order in terms of Hermite polynomials. In two dimensions, this model is an off-lattice one and has 16 velocities. The Corner Transport Upwind Scheme is used to evolve the corresponding distribution functions on a square lattice. The resulting code allows one to follow the liquid-vapour phase separation on lattices up to 4096 × 4096 nodes using a Tesla M2090 Graphics Processing Unit.

  1. Effects of flavor-symmetry violation from staggered fermion lattice simulations of graphene

    SciTech Connect

    Giedt, Joel; Nayak, Saroj; Skinner, Andrew

    2011-01-15

    We analyze the effects of flavor splitting from staggered fermion lattice simulations of a low-energy effective theory for graphene. Both the unimproved action and the tadpole-improved action with a Naik term show significant flavor-symmetry breaking in the spectrum of the Dirac operator. Note that this is true even in the vicinity of the second-order phase transition point where it has been argued that the flavor-symmetry breaking should be small due to the continuum limit being approached. We show that at weaker couplings the flavor splitting is drastically reduced by stout link smearing, while this mechanism is ineffective at the stronger couplings relevant to suspended graphene. We also measure the average plaquette and describe how it calls for a reinterpretation of previous lattice Monte Carlo simulation results, due to tadpole improvement. After taking into account these effects, we conclude that previous lattice simulations are possibly indicative of an insulating phase, although the effective number of light flavors could be effectively less than two due to the flavor-splitting effects. If that is true, then simulations with truly chiral fermions (such as overlap fermions) are needed in order to settle the question.

  2. A Three-Dimensional Multi-Mesh Lattice Boltzmann Model for Multiphysics Simulations

    NASA Astrophysics Data System (ADS)

    Hashemi, Amirreza; Eshraghi, Mohsen; Felicelli, Sergio

    2015-11-01

    The lattice Boltzmann method (LBM) is known as an attractive computational method for modeling fluid flow and, more recently, transport phenomena. As any numerical method, the computational cost of LBM simulations depends on the density of the computational grids. The cost of simulations can become enormous when multiple equations are solved in three dimensions. In this work, the development of a multi-block multi-grid LBM model is discussed for three-dimensional (3D) multiphysics simulations. In a system of multiple coupled equations with different length scales, a multi-block mesh with different grids for each model would enhance the computational efficiency and stability of the model. Embedded-type grids facilitate the transfer of information between lattices while allowing larger time steps. In addition, a non-uniform mesh is considered within each mode that allows mesh refinement within each physical model when required. The multi-mesh method was developed to solve for transport phenomena including fluid flow, mass and heat transfer. The huge memory demands of LBM simulations in 3D was significantly reduced using this scheme. Moreover, by reducing the number of lattice points, cost communication in parallel processing was largely decreased.

  3. Quantum lattice-gas model for the many-particle Schr{umlt o}dinger equation in d dimensions

    SciTech Connect

    Boghosian, B.M.; Taylor, W. IV

    1998-01-01

    We consider a general class of discrete unitary dynamical models on the lattice. We show that generically such models give rise to a wave function satisfying a Schr{umlt o}dinger equation in the continuum limit, in any number of dimensions. There is a simple mathematical relationship between the mass of the Schr{umlt o}dinger particle and the eigenvalues of a unitary matrix describing the local evolution of the model. Second quantized versions of these unitary models can be defined, describing in the continuum limit the evolution of a nonrelativistic quantum many-body theory. An arbitrary potential is easily incorporated into these systems. The models we describe fall in the class of quantum lattice-gas automata and can be implemented on a quantum computer with a speedup exponential in the number of particles in the system. This gives an efficient algorithm for simulating general nonrelativistic interacting quantum many-body systems on a quantum computer. {copyright} {ital 1998} {ital The American Physical Society}

  4. Probing spin dynamics from the Mott insulating to the superfluid regime in a dipolar lattice gas

    NASA Astrophysics Data System (ADS)

    de Paz, A.; Pedri, P.; Sharma, A.; Efremov, M.; Naylor, B.; Gorceix, O.; Maréchal, E.; Vernac, L.; Laburthe-Tolra, B.

    2016-02-01

    We analyze the spin dynamics of an out-of-equilibrium large spin dipolar atomic Bose gas in an optical lattice. We observe a smooth crossover from a complex oscillatory behavior to an exponential behavior throughout the Mott-to-superfluid transition. While both of these regimes are well described by our theoretical models, we provide data in the intermediate regime where dipolar interactions, contact interactions, and superexchange mechanisms compete. In this strongly correlated regime, spin dynamics and transport are coupled, which challenges theoretical models for quantum magnetism.

  5. Liquid polymorphism and density anomaly in a three-dimensional associating lattice gas.

    PubMed

    Girardi, Mauricio; Balladares, Aline L; Henriques, Vera B; Barbosa, Marcia C

    2007-02-14

    The authors investigate the phase diagram of a three-dimensional associating lattice gas (ALG) model. This model combines orientational icelike interactions and "van der Waals" that might be repulsive, representing, in this case, a penalty for distortion of hydrogen bonds. These interactions can be interpreted as two competing distances, making the connection between this model and continuous isotropic soft-core potentials. The authors present Monte Carlo studies of the ALG model showing the presence of two liquid phases, two critical points, and density anomaly. PMID:17313225

  6. Numerical Analysis of Quantum Transport Equation for Bose Gas in One Dimensional Optical Lattice

    NASA Astrophysics Data System (ADS)

    Kuwahara, Yukiro; Nakamura, Yusuke; Yamanaka, Yoshiya

    The quantum transport equation and the correction of the quasiparticle energy are derived by imposing the renormalization conditions on the improved time-dependent on-shell self-energy in nonequilibrium Thermo Field Dynamics. They are numerically analyzed for the one dimensional system of cold neutral atomic Bose gas confined by a combined harmonic and optical lattice potentials. The analysis indicates that the correction of the quaisparticle energy plays a crucial role in the thermal relaxation processes described by the quantum transport equation.

  7. Second-principles method for materials simulations including electron and lattice degrees of freedom

    NASA Astrophysics Data System (ADS)

    García-Fernández, Pablo; Wojdeł, Jacek C.; Íñiguez, Jorge; Junquera, Javier

    2016-05-01

    We present a first-principles-based (second-principles) scheme that permits large-scale materials simulations including both atomic and electronic degrees of freedom on the same footing. The method is based on a predictive quantum-mechanical theory—e.g., density functional theory—and its accuracy can be systematically improved at a very modest computational cost. Our approach is based on dividing the electron density of the system into a reference part—typically corresponding to the system's neutral, geometry-dependent ground state—and a deformation part—defined as the difference between the actual and reference densities. We then take advantage of the fact that the bulk part of the system's energy depends on the reference density alone; this part can be efficiently and accurately described by a force field, thus avoiding explicit consideration of the electrons. Then, the effects associated to the difference density can be treated perturbatively with good precision by working in a suitably chosen Wannier function basis. Further, the electronic model can be restricted to the bands of interest. All these features combined yield a very flexible and computationally very efficient scheme. Here we present the basic formulation of this approach, as well as a practical strategy to compute model parameters for realistic materials. We illustrate the accuracy and scope of the proposed method with two case studies, namely, the relative stability of various spin arrangements in NiO (featuring complex magnetic interactions in a strongly-correlated oxide) and the formation of a two-dimensional electron gas at the interface between band insulators LaAlO3 and SrTiO3 (featuring subtle electron-lattice couplings and screening effects). We conclude by discussing ways to overcome the limitations of the present approach (most notably, the assumption of a fixed bonding topology), as well as its many envisioned possibilities and future extensions.

  8. 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.

  9. Monte Carlo simulation of an expanding gas

    NASA Technical Reports Server (NTRS)

    Boyd, Iain D.

    1989-01-01

    By application of simple computer graphics techniques, the statistical performance of two Monte Carlo methods used in the simulation of rarefied gas flows are assessed. Specifically, two direct simulation Monte Carlo (DSMC) methods developed by Bird and Nanbu are considered. The graphics techniques are found to be of great benefit in the reduction and interpretation of the large volume of data generated, thus enabling important conclusions to be drawn about the simulation results. Hence, it is discovered that the method of Nanbu suffers from increased statistical fluctuations, thereby prohibiting its use in the solution of practical problems.

  10. Atomic quantum simulation of U(N) and SU(N) non-Abelian lattice gauge theories.

    PubMed

    Banerjee, D; Bögli, M; Dalmonte, M; Rico, E; Stebler, P; Wiese, U-J; Zoller, P

    2013-03-22

    Using ultracold alkaline-earth atoms in optical lattices, we construct a quantum simulator for U(N) and SU(N) lattice gauge theories with fermionic matter based on quantum link models. These systems share qualitative features with QCD, including chiral symmetry breaking and restoration at nonzero temperature or baryon density. Unlike classical simulations, a quantum simulator does not suffer from sign problems and can address the corresponding chiral dynamics in real time. PMID:25166816

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

    NASA Astrophysics Data System (ADS)

    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.

  12. Application of the multicomponent lattice Boltzmann simulation method to oil/water dispersions

    NASA Astrophysics Data System (ADS)

    Seaton, M. A.; Halliday, I.; Masters, A. J.

    2011-03-01

    We study the propagation of acoustic fields in bounded, two-dimensional, mono-disperse oil/water emulsions using a carefully modified and appropriately calibrated single relaxation time multicomponent lattice Boltzmann equation simulation. Our model is a variant of an algorithm applying both interface forces based on macroscopic surface tensions and a kinematic condition for phase separation, adapted to allow sonic speed variations between its oil and water components. Appropriate second-order accurate acoustic boundary conditions are obtained from a node-based lattice closure with local mass conservation and applicability for varying fluid viscosities. Data from an example simulation of a single oil drop in water interacting with a generated standing acoustic wave are presented and, where appropriate, compared with empirical theories and analogous calculations for a solid object.

  13. The Linked Neighbour List (LNL) method for fast off-lattice Monte Carlo simulations of fluids

    NASA Astrophysics Data System (ADS)

    Mazzeo, M. D.; Ricci, M.; Zannoni, C.

    2010-03-01

    We present a new algorithm, called linked neighbour list (LNL), useful to substantially speed up off-lattice Monte Carlo simulations of fluids by avoiding the computation of the molecular energy before every attempted move. We introduce a few variants of the LNL method targeted to minimise memory footprint or augment memory coherence and cache utilisation. Additionally, we present a few algorithms which drastically accelerate neighbour finding. We test our methods on the simulation of a dense off-lattice Gay-Berne fluid subjected to periodic boundary conditions observing a speedup factor of about 2.5 with respect to a well-coded implementation based on a conventional link-cell. We provide several implementation details of the different key data structures and algorithms used in this work.

  14. 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.

  15. 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

  16. 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.

  17. Production of a Quantum Gas of Rovibronic Ground-State Molecules in AN Optical Lattice

    NASA Astrophysics Data System (ADS)

    Danzl, Johann G.; Mark, Manfred J.; Haller, Elmar; Gustavsson, Mattias; Hart, Russell; Nägerl, Hanns-Christoph

    2010-02-01

    Recent years have seen tremendous progress in the field of cold and ultracold molecules. A central goal in the field is currently the realization of stable rovibronic ground-state molecular samples in the regime of quantum degeneracy, e.g. in the form of molecular Bose-Einstein condensates, molecular degenerate Fermi gases, or, when an optical lattice is present, molecular Mott-insulator phases. However, molecular samples are not readily cooled to the extremely low temperatures at which quantum degeneracy occurs. In particular, laser cooling, the 'workhorse' for the field of atomic quantum gases, is generally not applicable to molecular samples. Here we take an important step beyond previous work1 and provide details on the realization of an ultracold quantum gas of ground-state dimer molecules trapped in an optical lattice as recently reported in Ref. 2. We demonstrate full control over all internal and external quantum degrees of freedom for the ground-state molecules by deterministically preparing the molecules in a single quantum state, i.e. in a specific hyperfine sublevel of the rovibronic ground state, while the molecules are trapped in the motional ground state of the individual lattice wells. We circumvent the problem of cooling by associating weakly-bound molecules out of a zero-temperature atomic Mott-insulator state and by transferring these to the absolute ground state in a four-photon STIRAP process. Our preparation procedure directly leads to a long-lived, lattice-trapped molecular many-body state, which we expect to form the platform for many of the envisioned future experiments with molecular quantum gases, e.g. on precision molecular spectroscopy, quantum information science, and dipolar quantum systems.

  18. 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.

  19. Antiferromagnetism and superfluidity of a dipolar Fermi gas in a two-dimensional optical lattice

    SciTech Connect

    Liu Bo; Yin Lan

    2011-10-15

    In a dipolar Fermi gas, the dipole-dipole interaction between fermions can be turned into a dipolar Ising interaction between pseudospins in the presence of an ac electric field. When trapped in a two-dimensional optical lattice, this dipolar Fermi gas has a very rich phase diagram at zero temperature, due to the competition between antiferromagnetism and superfluidity. At half-filling, the antiferromagnetic state is the favored ground state. The superfluid state appears as the ground state at a smaller filling factor. In between there is a phase-separated region. The order parameter of the superfluid state can display different symmetries depending on the filling factor and interaction strength, including the d-wave (d), the extended s-wave (xs), or their linear combination (xs+id). Implications for the current experiment are discussed.

  20. Three Dimensional Simulations of Multiphase Flows Using a Lattice Boltzmann Method Suitable for High Density Ratios - 12126

    SciTech Connect

    Gokaltun, Seckin; McDaniel, Dwayne; Roelant, David

    2012-07-01

    Multiphase flows involving gas and liquid phases can be observed in engineering operations at various Department of Energy sites, such as mixing of slurries using pulsed-air mixers and hydrogen gas generation in liquid waste tanks etc. The dynamics of the gas phase in the liquid domain play an important role in the mixing effectiveness of the pulsed-air mixers or in the level of gas pressure build-up in waste tanks. To understand such effects, computational fluid dynamics methods (CFD) can be utilized by developing a three-dimensional computerized multiphase flow model that can predict accurately the behavior of gas motion inside liquid-filled tanks by solving the governing mathematical equations that represent the physics of the phenomena. In this paper, such a CFD method, lattice Boltzmann method (LBM), is presented that can model multiphase flows accurately and efficiently. LBM is favored over traditional Navier-Stokes based computational models since interfacial forces are handled more effectively in LBM. The LBM is easier to program, more efficient to solve on parallel computers, and has the ability to capture the interface between different fluid phases intrinsically. The LBM used in this paper can solve for the incompressible and viscous flow field in three dimensions, while at the same time, solve the Cahn-Hillard equation to track the position of the gas-liquid interface specifically when the density and viscosity ratios between the two fluids are high. This feature is of primary importance since the previous LBM models proposed for multiphase flows become unstable when the density ratio is larger than 10. The ability to provide stable and accurate simulations at large density ratios becomes important when the simulation case involves fluids such as air and water with a density ratio around 1000 that are common to many engineering problems. In order to demonstrate the capability of the 3D LBM method at high density ratios, a static bubble simulation is

  1. 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.

  2. Semiclassical and quantum transport in the two-dimensional electron gas in a hard-wall antidot lattice

    NASA Astrophysics Data System (ADS)

    Kozlov, D. A.; Kvon, Z. D.; Plotnikov, A. E.

    2009-03-01

    Commensurate peaks of magnetoresistance and Shubnikov-de Haas and Aharonov-Bohm oscillations in the two-dimensional electron gas (2DEG) in a lattice of antidots with hard potential walls have been experimentally studied. The behavior of both classical magnetoresistance peaks and quantum oscillations has been shown to fundamentally depend on the lattice period and the antidot size, as well as on the smoothness of the potential at the 2DEG-antidot interface. This result indicates the necessity of revising the interpretation of all numerous experiments with antidot lattices, since this effect has been explicitly or implicitly neglected in them.

  3. Lattice Boltzmann Simulations of Blood Flow: Non-Newtonian Rheology and Clotting Processes

    NASA Astrophysics Data System (ADS)

    Ouared, Rafik; Chopard, Bastien

    2005-10-01

    The numerical simulation of thrombosis in stented aneurysms is an important issue to estimate the efficiency of a stent. In this paper, we consider a Lattice Boltzmann (LB) approach to bloodflow modeling and we implement a non-Newtonian correction in order to reproduce more realistic flow profiles. We obtain a good agreement between simulations and Casson's model of blood rheology in a simple geometry. Finally we discuss how, by using a passive scalar suspension model with aggregation on top of the LB dynamics, we can describe the clotting processes in the aneurysm

  4. 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.

  5. Lattice-Boltzmann method for the simulation of multiphase mass transfer and reaction of dilute species

    NASA Astrophysics Data System (ADS)

    Riaud, Antoine; Zhao, Shufang; Wang, Kai; Cheng, Yi; Luo, Guangsheng

    2014-05-01

    Despite the popularity of the lattice-Boltzmann method (LBM) in simulating multiphase flows, a general approach for modeling dilute species in multiphase systems is still missing. In this report we propose to modify the collision operator of the solute by introducing a modified redistribution scheme. This operator is based on local fluid variables and keeps the parallelism inherent to LBM. After deriving macroscopic transport equations, an analytical equation of state of the solute is exhibited and the method is proven constituting a unified framework to simulate arbitrary solute distribution between phases, including single-phase soluble compounds, amphiphilic species with a partition coefficient, and surface-adsorbed compounds.

  6. Numerical simulation of polarization beam splitter with triangular lattice of multi-walled carbon nanotube arrays

    NASA Astrophysics Data System (ADS)

    Wu, Xingxing; Yun, Maojin; Wang, Mei; Liu, Chao; Li, Kai; Qin, Xiheng; Kong, Weijin; Dong, Lifeng

    2015-12-01

    A kind of polarization beam splitter with triangular lattice of multi-walled carbon nanotube arrays is designed and simulated. In the employed structure transverse-electric (TE) light is confined in the line defect with photonic band gap effect, while transverse-magnetic (TM) light is guided through it with extremely low diffraction. The performance of the designed polarization beam splitter is evaluated by utilizing optical properties of multi-walled carbon nanotubes, finite element modeling of wave propagation and transmission through periodic arrays. Simulation results indicate that the designed polarization beam splitter has low loss and less cross talk, and thereby may have practical applications in the integrated optical field.

  7. 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.

  8. Lattice-Boltzmann method for the simulation of multiphase mass transfer and reaction of dilute species.

    PubMed

    Riaud, Antoine; Zhao, Shufang; Wang, Kai; Cheng, Yi; Luo, Guangsheng

    2014-05-01

    Despite the popularity of the lattice-Boltzmann method (LBM) in simulating multiphase flows, a general approach for modeling dilute species in multiphase systems is still missing. In this report we propose to modify the collision operator of the solute by introducing a modified redistribution scheme. This operator is based on local fluid variables and keeps the parallelism inherent to LBM. After deriving macroscopic transport equations, an analytical equation of state of the solute is exhibited and the method is proven constituting a unified framework to simulate arbitrary solute distribution between phases, including single-phase soluble compounds, amphiphilic species with a partition coefficient, and surface-adsorbed compounds. PMID:25353915

  9. New lattice Boltzmann method for the simulation of three-dimensional radiation transfer in turbid media.

    PubMed

    McHardy, Christopher; Horneber, Tobias; Rauh, Cornelia

    2016-07-25

    Based on the kinetic theory of photons, a new lattice Boltzmann method for the simulation of 3D radiation transport is presented. The method was successfully validated with Monte Carlo simulations of radiation transport in optical thick absorbing and non-absorbing turbid media containing either isotropic or anisotropic scatterers. Moreover, for the approximation of Mie-scattering, a new iterative algebraic approach for the discretization of the scattering phase function was developed, ensuring full conservation of energy and asymmetry after discretization. It was found that the main error sources of the method are caused by linearization and ray effects and suggestions for further improvement of the method are made. PMID:27464152

  10. 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

  11. A comparison of lattice-Boltzmann and Brownian dynamics simulations of dilute polymer solutions

    NASA Astrophysics Data System (ADS)

    Ladd, Tony; Kekre, Rahul; Butler, Jason

    2008-11-01

    We have compared lattice-Boltzmann and Brownian dynamics simulations of a single flexible polymer, in isolation and in confined geometries. In the case of the isolated chain we find agreement to within 1% in the diffusion coefficient and the Rouse mode relaxation times. We have obtained good agreement for the concentration profiles in a bounded shear flow, but the Brownian dynamics simulations currently use a superposition of the hydrodynamic fields generated by the walls. We expect to know the effects of the inter-wall correction by the time of the meeting. We have gone to some lengths to match the conditions of both simulations as closely as possible. We use identical potential parameters and correct for the differences between the periodic boundaries used in the LB simulations and the unbounded domains used in the BD simulations. We use very long runs, of the order of 10000 times the longest relaxation time, to reduce the statistical uncertainties to less than 0.1%. We find excellent agreement in the relaxation times over a wide range of temperatures and fluid viscosity. The most quantitative agreement is achieved in the weak coupling limit, where the hydrodynamic radius of the monomers is less than one quarter of the lattice spacing.

  12. 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.

  13. Quantum effects in a free-standing graphene lattice: Path-integral against classical Monte Carlo simulations

    NASA Astrophysics Data System (ADS)

    Brito, B. G. A.; Cândido, Ladir; Hai, G.-Q.; Peeters, F. M.

    2015-11-01

    In order to study quantum effects in a two-dimensional crystal lattice of a free-standing monolayer graphene, we have performed both path-integral Monte Carlo (PIMC) and classical Monte Carlo (MC) simulations for temperatures up to 2000 K. The REBO potential is used for the interatomic interaction. The total energy, interatomic distance, root-mean-square displacement of the atom vibrations, and the free energy of the graphene layer are calculated. The obtained lattice vibrational energy per atom from the classical MC simulation is very close to the energy of a three-dimensional harmonic oscillator 3 kBT . The PIMC simulation shows that quantum effects due to zero-point vibrations are significant for temperatures T <1000 K. The quantum contribution to the lattice vibrational energy becomes larger than that of the classical lattice for T <400 K. The lattice expansion due to the zero-point motion causes an increase of 0.53% in the lattice parameter. A minimum in the lattice parameter appears at T ≃500 K. Quantum effects on the atomic vibration amplitude of the graphene lattice and its free energy are investigated.

  14. 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. PMID:23736508

  15. Quantum transport of non-interacting Fermi gas in an optical lattice combined with harmonic trapping

    NASA Astrophysics Data System (ADS)

    Ruuska, V.; Törmä, P.

    2004-06-01

    We have considered non-interacting Fermi gas in a combined harmonic and periodic potential. We calculate the energy spectrum and simulate the motion of the gas after sudden replacement of the trap centre. For different parameter regimes, the system presents dipole oscillations, damped oscillations around the replaced centre as well as localization. The behaviour can be explained by a change in the energy spectrum from linear to quadratic.

  16. Vortex-antivortex pair in a Bose-Einstein condensate. Type-II quantum lattice gas as a nonlinear φ4 theory of a complex field

    NASA Astrophysics Data System (ADS)

    Yepez, J.; Vahala, G.; Vahala, L.

    2009-04-01

    Presented is a type-II quantum algorithm for superfluid dynamics, used to numerically predict solutions of the GP equation for a complex scalar field (spinless bosons) in φ4 theory. The GP equation is a long wavelength effective field theory of a microscopic quantum lattice gas with nonlinear state reduction. The quantum lattice gas algorithm for modeling the dynamics of the one-body BEC state in 3+1 dimensions is presented. To demonstrate the method's strength as a computational physics tool, a difficult situation of filamentary singularities is simulated, the dynamics of solitary vortex-antivortex pairs, which are a basic building block of morphologies of quantum turbulence.

  17. 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.

  18. 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.

  19. Lattice Boltzmann simulation of flow around two, three and four circular cylinders in close proximity

    NASA Astrophysics Data System (ADS)

    Kang, XiuYing; Su, YanPing

    2012-10-01

    Cross-flows around two, three and four circular cylinders in tandem, side-by-side, isosceles triangle and square arrangements are simulated using the incompressible lattice Boltzmann method with a second-order accurate curved boundary condition at Reynolds number 200 and the cylinder center-to-center transverse or/and longitudinal spacing 1.5 D, where D is the identical circular cylinder diameter. The wake patterns, pressure and force distributions on the cylinders and mechanism of flow dynamics are investigated and compared among the four cases. The results also show that flows around the three or four cylinders significantly differ from those of the two cylinders in the tandem and side-by-side arrangements although there are some common features among the four cases due to their similarity of structures, which are interesting, complex and useful for practical applications. This study provides a useful database to validate the simplicity, accuracy and robustness of the Lattice Boltzmann method.

  20. Optimal surface-electrode trap lattices for quantum simulation with trapped ions.

    PubMed

    Schmied, Roman; Wesenberg, Janus H; Leibfried, Dietrich

    2009-06-12

    Trapped ions offer long internal state (spin) coherence times and strong interparticle interactions mediated by the Coulomb force. This makes them interesting candidates for quantum simulation of coupled lattices. To this end, it is desirable to be able to trap ions in arbitrary conformations with precisely controlled local potentials. We provide a general method for optimizing periodic planar radio-frequency electrodes for generating ion trapping potentials with specified trap locations and curvatures above the electrode plane. A linear-programming algorithm guarantees globally optimal electrode shapes that require only a single radio-frequency voltage source for operation. The optimization method produces final electrode shapes that are smooth and exhibit low fragmentation. Such characteristics are desirable for practical fabrication of surface-electrode trap lattices. PMID:19658931

  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. 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

  3. Unstructured Lattice Boltzmann methods for efficient simulation of flow in complex porous media

    NASA Astrophysics Data System (ADS)

    Mathiesen, Joachim; Mitsztal, Marek; Matin, Rastin; Hernandez, Anier

    2015-04-01

    The flow permeability of porous rock is the critical control parameter for a number of natural processes in the upper crust. On the pore scale, fluid dynamic simulations are efficient and accurate for determining the flow permeability, while on larger scales where multiple pores are connected in complex networks, the simulations quickly become computationally infeasible. In contrast to flow in open space, porous flow is determined predominantly by the pore geometry. One limiting factor in the computations is the geometrical representation of the pore space. For example, the lattice Boltzmann method, which is often used in direct numerical simulations of flow, is usually implemented using regular cubic grids. Irregular grids, however, allow for a more efficient geometrical representation of space limited by complex boundaries. Here we briefly go through some of the recent advances and advantages of the lattice Boltzmann method on unstructured grids. We briefly discuss basic numerical implementations on the unstructured grids. We show simulations and permeability estimates of flow in real samples of the pore space of chalk.

  4. Characters of basic steady state solutions for superfluid Fermi gas in Bessel optical lattices

    NASA Astrophysics Data System (ADS)

    Zhang, Ke-Zhi; Chen, Yan; He, Yong-Lin; Liu, Zheng-Lai

    2015-08-01

    We consider a dynamical model for superfluid Fermi gas, trapped in the central well of an axially symmetric Bessel optical lattice potential. The equation includes nonlinear power-law form of the chemical potential μ(n) = C|ψ|2γ, for γ = 2 3, which accounts for Fermi pressure. Reducing the equation to two-dimensional (2D) form, we obtain the basic steady state solutions of the system along the Bose-Einstein condensation (BEC) side to Bardeen-Cooper-Schrieffer (BCS) side by employing the energy balance condition, which are guided by the variational approximation. It is found that the strength ɛ and the radial scale r of the Bessel optical lattice have an extreme effect on the characters of basic steady state solution. Analytically, we deduce the atomic density distribution, the average atom number and the average energy of basic steady state, where the atom distribution of the system presents on periodic change with r, and increases faster at unitarity than in the BEC limit. Furthermore, because of the Fermi pressure, the atomic density distribution at the unitarity is more extensive than that in the BEC limit. In particular, there exist very interesting changes, the average energy intends to collapse state with r, however it emerges as a stable state with varying L both in the BEC limit and at unitarity.

  5. A quantum gas of ground state molecules in an optical lattice

    NASA Astrophysics Data System (ADS)

    Danzl, Johann; Mark, Manfred; Haller, Elmar; Gustavsson, Mattias; Hart, Russell; Nägerl, Hanns-Christoph

    2009-05-01

    Ultracold samples of molecules are ideally suited for fundamental studies in physics and chemistry. For many of the proposed experiments full molecular state control and high phase space densities are needed. We create a dense quantum gas of ground state Cs2 molecules trapped at the wells of a 3D optical lattice, i.e. a molecular Mott-insulator-like state with ground state molecules with vibrational quantum number v = 0. We first efficiently produce weakly bound molecules with v 155 on a Feshbach resonance out of an atomic Mott-insulator state that is obtained from a Bose-Einstein condensate (BEC) of Cs atoms. These molecules are then (coherently) transferred to the ground state by two sequential two-photon STIRAP processes via the intermediate vibrational level v 73 ^1. The molecule production efficiency and the single-step STIRAP transfer efficiency reach 50% and 80%, respectively. We discuss the stability of the system and our progress towards the creation of a BEC of ground state molecules, which is expected to form when the molecular Mott-like state is ``melted'' upon lowering the lattice depth and releasing the molecules from the wells into a large volume trap. ^1J. G. Danzl, E. Haller, M. Gustavsson, M. Mark, R. Hart, N. Bouloufa, O. Dulieu, H. Ritsch, H.-C. Nägerl, Science 321, 1062 (2008).

  6. A lattice gas automata model for heterogeneous chemical reactions at mineral surfaces and in pore networks

    SciTech Connect

    Wells, J.T. . Dept. of Geological Sciences); Janecky, D.R.; Travis, B.J. )

    1990-01-15

    A lattice gas automata (LGA) model is described, which couples solute transport with chemical reactions at mineral surfaces and in pore networks. Chemical reactions and transport are integrated into a FHP-I LGA code as a module so that the approach is readily transportable to other codes. Diffusion in a box calculations are compared to finite element Fickian diffusion results and provide an approach to quantifying space-time ratios of the models. Chemical reactions at solid surfaces, including precipitation/dissolution, sorption, and catalytic reaction, can be examined with the model because solute diffusion and mineral surface processes are all treated explicitly. The simplicity and flexibility of the LGA 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 refs., 8 figs.

  7. Competition of coarsening and shredding of clusters in a driven diffusive lattice gas

    NASA Astrophysics Data System (ADS)

    Kunwar, Ambarish; Chowdhury, Debashish; Schadschneider, Andreas; Nishinari, Katsuhiro

    2006-06-01

    We investigate a driven diffusive lattice gas model with two oppositely moving species of particle. The model is motivated by bidirectional traffic of ants on a pre-existing trail. A third species, corresponding to pheromones used by the ants for communication, is not conserved and mediates interactions between the particles. Here we study the spatio-temporal organization of the particles. In the unidirectional variant of this model it is known to be determined by the formation and coarsening of 'loose clusters'. For our bidirectional model, we show that the interaction of oppositely moving clusters is essential. In the late stages of evolution the cluster size oscillates because of a competition between their 'shredding' during encounters with oppositely moving counterparts and subsequent 'coarsening' during collision-free evolution. We also establish a nontrivial dependence of the spatio-temporal organization on the system size.

  8. Glass transition in the quenched and annealed version of the frustrated lattice gas model

    NASA Astrophysics Data System (ADS)

    Fierro, Annalisa; de Candia, Antonio; Coniglio, Antonio

    2000-12-01

    In this paper we study the three-dimensional frustrated lattice gas model in the annealed version, where the disorder is allowed to evolve in time with a suitable kinetic constraint. Although the model does not exhibit any thermodynamic transition it shows a diverging peak at some characteristic time in the dynamical nonlinear susceptibility, similar to the results on the p-spin model in mean field and the Lennard-Jones mixture recently found by Donati et al. (e-print cond-mat/9905433). Comparing these results to those obtained in the model with quenched interactions, we conclude that the critical behavior of the dynamical susceptibility is reminiscent of the thermodynamic transition present in the quenched model, and signaled by the divergence of the static nonlinear susceptibility, suggesting therefore a similar mechanism also in supercooled glass-forming liquids.

  9. Quantum criticality of a Bose gas in an optical lattice near the Mott transition

    NASA Astrophysics Data System (ADS)

    Rançon, A.; Dupuis, N.

    2012-01-01

    We derive the equation of state of bosons in an optical lattice in the framework of the Bose-Hubbard model. Near the density-driven Mott transition, the expression of the pressure P(μ,T) versus chemical potential and temperature is similar to that of a dilute Bose gas but with renormalized mass m* and scattering length a*. Here m* is the mass of the elementary excitations at the quantum critical point governing the transition from the superfluid phase to the Mott-insulating phase, while a* is related to their effective interaction at low energy. We use a nonperturbative renormalization-group approach to compute these parameters as a function of the ratio t/U between hopping amplitude and on-site repulsion.

  10. Transport through an electrostatically defined quantum dot lattice in a two-dimensional electron gas

    NASA Astrophysics Data System (ADS)

    Goswami, Srijit; Aamir, M. A.; Siegert, Christoph; Pepper, Michael; Farrer, Ian; Ritchie, David A.; Ghosh, Arindam

    2012-02-01

    Quantum dot lattices (QDLs) have the potential to allow for the tailoring of optical, magnetic, and electronic properties of a user-defined artificial solid. We use a dual gated device structure to controllably tune the potential landscape in a GaAs/AlGaAs two-dimensional electron gas, thereby enabling the formation of a periodic QDL. The current-voltage characteristics, I(V), follow a power law, as expected for a QDL. In addition, a systematic study of the scaling behavior of I(V) allows us to probe the effects of background disorder on transport through the QDL. Our results are particularly important for semiconductor-based QDL architectures which aim to probe collective phenomena.

  11. Lattice-Boltzmann method for the simulation of transport phenomena in charged colloids.

    PubMed

    Horbach, J; Frenkel, D

    2001-12-01

    We present a simulation scheme based on the lattice-Boltzmann method to simulate the dynamics of charged colloids in an electrolyte. In our model we describe the electrostatics on the level of a Poisson-Boltzmann equation and the hydrodynamics of the fluid by the linearized Navier-Stokes equations. We verify our simulation scheme by means of a Chapman-Enskog expansion. Our method is applied to the calculation of the reduced sedimentation velocity U/U(0) for a cubic array of charged spheres in an electrolyte. We show that we recover the analytical solution first derived by Booth [F. Booth, J. Chem. Phys. 22, 1956 (1954)] for a weakly charged, isolated sphere in an unbounded electrolyte. The present method makes it possible to go beyond the Booth theory, and we discuss the dependence of the sedimentation velocity on the charge of the spheres. Finally we compare our results to experimental data. PMID:11736191

  12. Lattice models for large-scale simulations of coherent wave scattering.

    PubMed

    Wang, Shumin; Teixeira, Fernando L

    2004-01-01

    Lattice approximations for partial differential equations describing physical phenomena are commonly used for the numerical simulation of many problems otherwise intractable by pure analytical approaches. The discretization inevitably leads to many of the original symmetries to be broken or modified. In the case of Maxwell's equations for example, invariance and isotropy of the speed of light in vacuum is invariably lost because of the so-called grid dispersion. Since it is a cumulative effect, grid dispersion is particularly harmful for the accuracy of results of large-scale simulations of scattering problems. Grid dispersion is usually combated by either increasing the lattice resolution or by employing higher-order schemes with larger stencils for the space and time derivatives. Both alternatives lead to increased computational cost to simulate a problem of a given physical size. Here, we introduce a general approach to develop lattice approximations with reduced grid dispersion error for a given stencil (and hence at no additional computational cost). The present approach is based on first obtaining stencil coefficients in the Fourier domain that minimize the maximum grid dispersion error for wave propagation at all directions (minimax sense). The resulting coefficients are then expanded into a Taylor series in terms of the frequency variable and incorporated into time-domain (update) equations after an inverse Fourier transformation. Maximally flat (Butterworth) or Chebyshev filters are subsequently used to minimize the wave speed variations for a given frequency range of interest. The use of such filters also allows for the adjustment of the grid dispersion characteristics so as to minimize not only the local dispersion error but also the accumulated phase error in a frequency range of interest. PMID:14995749

  13. Lattice models for large-scale simulations of coherent wave scattering

    NASA Astrophysics Data System (ADS)

    Wang, Shumin; Teixeira, Fernando L.

    2004-01-01

    Lattice approximations for partial differential equations describing physical phenomena are commonly used for the numerical simulation of many problems otherwise intractable by pure analytical approaches. The discretization inevitably leads to many of the original symmetries to be broken or modified. In the case of Maxwell’s equations for example, invariance and isotropy of the speed of light in vacuum is invariably lost because of the so-called grid dispersion. Since it is a cumulative effect, grid dispersion is particularly harmful for the accuracy of results of large-scale simulations of scattering problems. Grid dispersion is usually combated by either increasing the lattice resolution or by employing higher-order schemes with larger stencils for the space and time derivatives. Both alternatives lead to increased computational cost to simulate a problem of a given physical size. Here, we introduce a general approach to develop lattice approximations with reduced grid dispersion error for a given stencil (and hence at no additional computational cost). The present approach is based on first obtaining stencil coefficients in the Fourier domain that minimize the maximum grid dispersion error for wave propagation at all directions (minimax sense). The resulting coefficients are then expanded into a Taylor series in terms of the frequency variable and incorporated into time-domain (update) equations after an inverse Fourier transformation. Maximally flat (Butterworth) or Chebyshev filters are subsequently used to minimize the wave speed variations for a given frequency range of interest. The use of such filters also allows for the adjustment of the grid dispersion characteristics so as to minimize not only the local dispersion error but also the accumulated phase error in a frequency range of interest.

  14. Quantum simulation of a topological Mott insulator with Rydberg atoms in a Lieb lattice

    NASA Astrophysics Data System (ADS)

    Dauphin, A.; Müller, M.; Martin-Delgado, M. A.

    2016-04-01

    We propose a realistic scheme to quantum simulate the so-far experimentally unobserved topological Mott insulator phase—an interaction-driven topological insulator—using cold atoms in an optical Lieb lattice. To this end, we study a system of spinless fermions in a Lieb lattice, exhibiting repulsive nearest- and next-to-nearest-neighbor interactions and derive the associated zero-temperature phase diagram within mean-field approximation. In particular, we analyze how the interactions can dynamically generate a charge density wave ordered, a nematic, and a topologically nontrivial quantum anomalous Hall phase. We characterize the topology of the different phases by the Chern number and discuss the possibility of phase coexistence. Based on the identified phases, we propose a realistic implementation of this model using cold Rydberg-dressed atoms in an optical lattice. The scheme, which allows one to access, in particular, the topological Mott insulator phase, robustly and independently of its exact position in parameter space, merely requires global, always-on off-resonant laser coupling to Rydberg states and is feasible with state-of-the-art experimental techniques that have already been demonstrated in the laboratory.

  15. 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.

  16. Phase-field-based lattice Boltzmann finite-difference model for simulating thermocapillary flows.

    PubMed

    Liu, Haihu; Valocchi, Albert J; Zhang, Yonghao; Kang, Qinjun

    2013-01-01

    A phase-field-based hybrid model that combines the lattice Boltzmann method with the finite difference method is proposed for simulating immiscible thermocapillary flows with variable fluid-property ratios. Using a phase field methodology, an interfacial force formula is analytically derived to model the interfacial tension force and the Marangoni stress. We present an improved lattice Boltzmann equation (LBE) method to capture the interface between different phases and solve the pressure and velocity fields, which can recover the correct Cahn-Hilliard equation (CHE) and Navier-Stokes equations. The LBE method allows not only use of variable mobility in the CHE, but also simulation of multiphase flows with high density ratio because a stable discretization scheme is used for calculating the derivative terms in forcing terms. An additional convection-diffusion equation is solved by the finite difference method for spatial discretization and the Runge-Kutta method for time marching to obtain the temperature field, which is coupled to the interfacial tension through an equation of state. The model is first validated against analytical solutions for the thermocapillary driven convection in two superimposed fluids at negligibly small Reynolds and Marangoni numbers. It is then used to simulate thermocapillary migration of a three-dimensional deformable droplet and bubble at various Marangoni numbers and density ratios, and satisfactory agreement is obtained between numerical results and theoretical predictions. PMID:23410429

  17. Steady-state hydrodynamic instabilities of active liquid crystals: Hybrid lattice Boltzmann simulations

    NASA Astrophysics Data System (ADS)

    Marenduzzo, D.; Orlandini, E.; Cates, M. E.; Yeomans, J. M.

    2007-09-01

    We report hybrid lattice Boltzmann (HLB) simulations of the hydrodynamics of an active nematic liquid crystal sandwiched between confining walls with various anchoring conditions. We confirm the existence of a transition between a passive phase and an active phase, in which there is spontaneous flow in the steady state. This transition is attained for sufficiently “extensile” rods, in the case of flow-aligning liquid crystals, and for sufficiently “contractile” ones for flow-tumbling materials. In a quasi-one-dimensional geometry, deep in the active phase of flow-aligning materials, our simulations give evidence of hysteresis and history-dependent steady states, as well as of spontaneous banded flow. Flow-tumbling materials, in contrast, rearrange themselves so that only the two boundary layers flow in steady state. Two-dimensional simulations, with periodic boundary conditions, show additional instabilities, with the spontaneous flow appearing as patterns made up of “convection rolls.” These results demonstrate a remarkable richness (including dependence on anchoring conditions) in the steady-state phase behavior of active materials, even in the absence of external forcing; they have no counterpart for passive nematics. Our HLB methodology, which combines lattice Boltzmann for momentum transport with a finite difference scheme for the order parameter dynamics, offers a robust and efficient method for probing the complex hydrodynamic behavior of active nematics.

  18. Steady-state hydrodynamic instabilities of active liquid crystals: hybrid lattice Boltzmann simulations.

    PubMed

    Marenduzzo, D; Orlandini, E; Cates, M E; Yeomans, J M

    2007-09-01

    We report hybrid lattice Boltzmann (HLB) simulations of the hydrodynamics of an active nematic liquid crystal sandwiched between confining walls with various anchoring conditions. We confirm the existence of a transition between a passive phase and an active phase, in which there is spontaneous flow in the steady state. This transition is attained for sufficiently "extensile" rods, in the case of flow-aligning liquid crystals, and for sufficiently "contractile" ones for flow-tumbling materials. In a quasi-one-dimensional geometry, deep in the active phase of flow-aligning materials, our simulations give evidence of hysteresis and history-dependent steady states, as well as of spontaneous banded flow. Flow-tumbling materials, in contrast, rearrange themselves so that only the two boundary layers flow in steady state. Two-dimensional simulations, with periodic boundary conditions, show additional instabilities, with the spontaneous flow appearing as patterns made up of "convection rolls." These results demonstrate a remarkable richness (including dependence on anchoring conditions) in the steady-state phase behavior of active materials, even in the absence of external forcing; they have no counterpart for passive nematics. Our HLB methodology, which combines lattice Boltzmann for momentum transport with a finite difference scheme for the order parameter dynamics, offers a robust and efficient method for probing the complex hydrodynamic behavior of active nematics. PMID:17930285

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

    PubMed

    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. PMID:23944561

  20. Lattice Boltzmann simulation and direct observation of pore fluid flow around irregularly shaped grains

    NASA Astrophysics Data System (ADS)

    Saomoto, H.; Kase, Y.; Matsushima, T.; Yamada, Y.

    2012-12-01

    An accurate velocity model of porous flow plays an important role in the prediction of the ground water pollution.To clarify the behavior of porous flow passing through irregularly shaped grains, we have been performed CFD simulation and direct observation based on the Lattice Boltzmann Method and the LAT-PIV visuallization technique respectively. The Lattice Boltzmann simulator, which works on a graphics processing unit(GPU), is employed to evaluate the pore fluid velocity distribution in an accurate three dimensional digital model involving Toyoura sand. From the simulation results, the pore fluid velocity distributions converge into a unique non-gaussian distribution under various Reynolds numbers ranging from 2 to 10. The features of the non-gaussian distribution are summarized as follows: (1)It has a long tail until sextuple of the mean velocity magnitude. (2)It has a peak frequency close to zero velocity magnitude. (3)It slightly contains negative velocities. The LAT-PIV visuallization technique, a kind of laser slicing visualization method combined LAT(Laser-Aided Tomography) and PIV (Particle Image Velocimetry), visualizes both grain edges and pore fluid behavior inside specimen which is composed of crashed glass grains and specially blended silicone oil. The pore fluid velocity distributions captured by the LAT-PIV images indicate a similar tendency compared with those measured by the LBM simulations. This supports that the LBM simulation has sufficient ability to predict the pore fluid flow even if the porous medium is composed of irregularly shaped grains. GPU accelerated LBM simulation for Toyoura sand model Pore fluid velocity magnitude distributions for several Reynolds numbers

  1. Monte Carlo simulation of two-dimensional flux-line-lattice melting

    SciTech Connect

    Kato, Y.; Nagaosa, N. )

    1993-09-01

    A Monte Carlo simulation of a two-dimensional flux-line-lattice (FLL) melting transition is presented. The internal energy, specific heat, Abrikosov ratio, and diffraction pattern of the magnitude [vert bar][psi]([ital x])[vert bar][sup 2] of the order-parameter field are calculated. By examining in detail the hysteresis, histogram, and relaxation profiles of the internal energy, the existence of a first-order phase transition is concluded. Below the transition temperature [ital t][sub [ital m

  2. Monte Carlo simulation of flux lattice melting in a model high- T sub c superconductor

    SciTech Connect

    Ryu, S.; Doniach, S.; Deutscher, G.; Kapitulnik, A. School of Physics and Astronomy, Tel Aviv University, Ramat-Aviv 69978 )

    1992-02-03

    We studied flux lattice melting in a model high-{ital T}{sub {ital c}} superconductor by Monte Carlo simulation in terms of vortex variables. We identify two melting curves in the {ital B}-{ital T} phase diagram and evaluate a density-dependent Lindemann criterion number for melting. We also observe that the transition temperature shifts downward toward the two-dimensional melting limit as the density of flux lines increases. Although the transition temperature does not change, a significant difference in shear modulus is observed when flux cutting or reconnection is allowed.

  3. Simulation of residual oil displacement in a sinusoidal channel with the lattice Boltzmann method

    NASA Astrophysics Data System (ADS)

    Otomo, Hiroshi; Fan, Hongli; Hazlett, Randy; Li, Yong; Staroselsky, Ilya; Zhang, Raoyang; Chen, Hudong

    2015-10-01

    We simulate oil slug displacement in a sinusoidal channel in order to validate computational models and algorithms for multi-component flow. This case fits in the gap between fully realistic cases characterized by complicated geometry and academic cases with simplistic geometry. Our computational model is based on the lattice Boltzmann method and allows for variation of physical parameters such as wettability and viscosity. The effect of variation of model parameters is analyzed, in particular via comparison with analytical solutions. We discuss the requirements for accurate solution of the oil slug displacement problem.

  4. O(a{sup 2}) cutoff effects in lattice Wilson fermion simulations

    SciTech Connect

    Dimopoulos, P.; Frezzotti, R.; Rossi, G. C.; Michael, C.; Urbach, C.

    2010-02-01

    In this paper we propose to interpret the large discretization artifacts affecting the neutral pion mass in maximally twisted lattice QCD simulations as O(a{sup 2}) effects, whose magnitude is roughly proportional to the modulus square of the (continuum) matrix element of the pseudoscalar density operator between vacuum and one-pion state. The numerical size of this quantity is determined by the dynamical mechanism of spontaneous chiral symmetry breaking and turns out to be substantially larger than its natural magnitude set by the value of {Lambda}{sub QCD}.

  5. 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. PMID:19531505

  6. Matching excluded-volume hadron-resonance gas models and perturbative QCD to lattice calculations

    NASA Astrophysics Data System (ADS)

    Albright, M.; Kapusta, J.; Young, C.

    2014-08-01

    We match three hadronic equations of state at low energy densities to a perturbatively computed equation of state of quarks and gluons at high energy densities. One of them includes all known hadrons treated as point particles, which approximates attractive interactions among hadrons. The other two include, in addition, repulsive interactions in the form of excluded volumes occupied by the hadrons. A switching function is employed to make the crossover transition from one phase to another without introducing a thermodynamic phase transition. A χ2 fit to accurate lattice calculations with temperature 100lattice QCD calculations of the equation of state. The equations of state constructed in this paper do not result in a phase transition, at least not for the temperatures and baryon chemical potentials investigated. It remains to be seen how well these equations of state will represent experimental data on high-energy heavy-ion collisions when implemented in hydrodynamic simulations.

  7. 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.

  8. Knot invariants and the thermodynamics of lattice gas automata. Technical progress report, 15 May 1991--14 April 1992

    SciTech Connect

    Meyer, D.A.

    1992-05-01

    The goal of this project is to build on the understanding of the connections between knot invariants, exactly solvable statistical mechanics models and discrete dynamical systems that we have gained in earlier work, toward an answer to the question of how early and robust thermodynamic behavior appears in lattice gas automata.

  9. Physical and computational scaling issues in lattice Boltzmann simulations of binary fluid mixtures.

    PubMed

    Cates, M E; Desplat, J-C; Stansell, P; Wagner, A J; Stratford, K; Adhikari, R; Pagonabarraga, I

    2005-08-15

    We describe some scaling issues that arise when using lattice Boltzmann (LB) methods to simulate binary fluid mixtures--both in the presence and absence of colloidal particles. Two types of scaling problem arise: physical and computational. Physical scaling concerns how to relate simulation parameters to those of the real world. To do this effectively requires careful physics, because (in common with other methods) LB cannot fully resolve the hierarchy of length, energy and time-scales that arise in typical flows of complex fluids. Care is needed in deciding what physics to resolve and what to leave unresolved, particularly when colloidal particles are present in one or both of two fluid phases. This influences steering of simulation parameters such as fluid viscosity and interfacial tension. When the physics is anisotropic (for example, in systems under shear) careful adaptation of the geometry of the simulation box may be needed; an example of this, relating to our study of the effect of colloidal particles on the Rayleigh-Plateau instability of a fluid cylinder, is described. The second and closely related set of scaling issues are computational in nature: how do you scale-up simulations to very large lattice sizes? The problem is acute for systems undergoing shear flow. Here one requires a set of blockwise co-moving frames to the fluid, each connected to the next by a Lees-Edwards like boundary condition. These matching planes lead to small numerical errors whose cumulative effects can become severe; strategies for minimizing such effects are discussed. PMID:16099757

  10. Secondary Vortex Formation in Bifurcated Submerged Entry Nozzles: Numerical Simulation of Gas Bubble Entrapment

    NASA Astrophysics Data System (ADS)

    Pirker, Stefan; Kahrimanovic, Damir; Schneiderbauer, Simon

    2015-04-01

    The submerged entry nozzle (SEN) flow behavior is crucial for continuous casting of slab steel since it controls the mold flow pattern. In this study, we focus on the bottom zone of a bifurcated SEN where the flow deflection determines the port outflow. By applying a hybrid finite volume and lattice Boltzmann-based turbulence model, the dynamic behavior of horizontally orientated secondary vortices is investigated. In addition to the pure liquid metal flow, gas bubbles are traced in both discrete and continuous way. Simulation results indicate the existence of highly turbulent secondary vortices in the deflection zone of a bifurcated SEN, which attract gas bubbles in form of bubble threads or continuous gas volumes at their rotational axes. In addition, cyclically detaching gas volumes are formed at the upper port region at higher gas flow rates. Numerical predictions agree well with observations from physical water-air models.

  11. On-Lattice Simulation of T Cell Motility, Chemotaxis, and Trafficking in the Lymph Node Paracortex

    PubMed Central

    Bogle, Gib; Dunbar, P. Rod

    2012-01-01

    Agent-based simulation is a powerful method for investigating the complex interplay of the processes occurring in a lymph node during an adaptive immune response. We have previously established an agent-based modeling framework for the interactions between T cells and dendritic cells within the paracortex of lymph nodes. This model simulates in three dimensions the “random-walk” T cell motility observed in vivo, so that cells interact in space and time as they process signals and commit to action such as proliferation. On-lattice treatment of cell motility allows large numbers of densely packed cells to be simulated, so that the low frequency of T cells capable of responding to a single antigen can be dealt with realistically. In this paper we build on this model by incorporating new numerical methods to address the crucial processes of T cell ingress and egress, and chemotaxis, within the lymph node. These methods enable simulation of the dramatic expansion and contraction of the T cell population in the lymph node paracortex during an immune response. They also provide a novel probabilistic method to simulate chemotaxis that will be generally useful in simulating other biological processes in which chemotaxis is an important feature. PMID:23028887

  12. 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.

  13. 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.

  14. Phase structure of two-color QCD at real and imaginary chemical potentials: Lattice simulations and model analyses

    NASA Astrophysics Data System (ADS)

    Makiyama, Takahiro; Sakai, Yuji; Saito, Takuya; Ishii, Masahiro; Takahashi, Junichi; Kashiwa, Kouji; Kouno, Hiroaki; Nakamura, Atsushi; Yahiro, Masanobu

    2016-01-01

    We investigate the phase structure of two-color QCD at both real and imaginary chemical potentials (μ ), performing lattice simulations and analyzing the data with the Polyakov-loop extended Nambu-Jona-Lasinio (PNJL) model. Lattice QCD simulations are done on an 83×4 lattice with the clover-improved two-flavor Wilson fermion action and the renormalization-group-improved Iwasaki gauge action. We test the analytic continuation of physical quantities from imaginary μ to real μ by comparing lattice QCD results calculated at real μ with the results of an analytic function, the coefficients of which are determined from lattice QCD results at imaginary μ . We also test the validity of the PNJL model by comparing model results with lattice QCD ones. The PNJL model is good in the deconfinement region, but less accurate in the transition and confinement regions. This problem is cured by introducing the baryon degree of freedom to the model. It is also found that the vector-type four-quark interaction is necessary to explain lattice data on the quark number density.

  15. Macropore Flow in Soil Columns: Investigations with Computer Tomography and Lattice Boltzmann Simulations

    NASA Astrophysics Data System (ADS)

    Schaap, M. G.; Tuller, M.; Guber, A.; Martin, M. A.; Martinez, F. S.; Pachepsky, Y.

    2007-12-01

    Soil structure greatly affects the ability of soil to transmit and to retain water, chemicals, and colloidal particles that can carry contaminants or be contaminants themselves, e.g. pathogenic microorganisms. No theory or empirical relationships have been developed to date to quantitatively relate parameters of soil structure and parameters of the contaminant transport in soils. The absence of theoretical advances in this area seriously hampers the ability to address issues of public concern, e.g. spread of contaminants introduced in the environment by agricultural activities. Recently, computer tomography of soils has become available to generate detailed images of soil pore space with high resolution and density. Successful applications of computer tomography in medical and material sciences show the great potential of this technique to create an exhaustive characterization of soil structure heterogeneity. In this presentation we investigate saturated flow through twelve undisturbed macroporous soil columns (7.62- cm sample diameter and 18-cm length) with lattice Boltzmann simulations. Saturated flow was measured for the complete columns, as well as on 2 cm sections for selected columns. Computed X-Ray tomography was performed on each of the columns, using the 420 kV X-ray source of a HYTEC FlashCT high-speed industrial CT scanner. The resolution was 116 microns per voxel, yielding a final tomography image of 656x656x1482 (~ 6.3 10E8) voxels. X-Ray CT observations typically provide "gray-scale" representations of the imaged object that must be segmented to yield discrete pore and particle geometry. Many segmentation algorithms are available, each yielding different final pore geometries thus potentially creating uncertainties in subsequent flow analyses. Lattice Boltzmann (LB) simulations will be presented only for some of the columns as the simulations are extremely computationally intensive (each simulation requires ~ 60 GB of computer RAM at the observed

  16. 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.

  17. 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.

  18. Lattice Boltzmann simulation of electrostatic double layer interaction force for nanoparticles

    NASA Astrophysics Data System (ADS)

    Shi, Grace X.; Jin, Yan; Lazouskaya, Volha; Wang, Chao; Wang, Lian-Ping

    2011-11-01

    Modeling the transport and retention of nanoparticles (NPs) through soil porous media requires an accurate description of the electrostatic interaction force between a nanoparticle and soil grain. In this study, we apply the lattice Boltzmann method to directly solve the nonlinear Poisson Boltzmann (PB) equation for several geometric configurations including plate-plate, NP-plate, and NP-NP interactions, for any surface potentials and interaction distances and for different boundary conditions. Interaction energy and force are then derived from the simulations. For the case of plate-plate interaction, the simulation results are compared to the exact solution of the nonlinear PB equation. It is shown that the linear PB solution is valid when the nondimensional surface potential is less than one, and that the linear PB solution over-predicts the interaction force for intermediate gap distances but under-predicts the force for small gap distances. For NP-plate and NP-NP interactions, an axisymmetric lattice Boltzmann formulation is developed to solve the governing equations. The results will be compared to the classic approximate expressions of interaction force to evaluate their validity and to study the effect of nanoparticle size. Work supported by NSF and USDA.

  19. Pore-scale simulation of miscible displacement in porous media using the lattice Boltzmann method

    NASA Astrophysics Data System (ADS)

    Xia, Ming

    2016-03-01

    A numerical model based on the lattice Boltzmann method is presented to investigate the viscous fingering phenomena of miscible displacement processes in porous media, which involves the fluid flow, heat transfer and mass transport. Especially, temperature- and concentration-dependent pore-fluid viscosity is considered. A complete list is derived and given for the conversion of relevant physical variables to lattice units to facilitate the understanding and implementation of the coupled problems involving fluid flow, heat transfer and mass transport using the LBM. To demonstrate the proposed model capacity, two different complex geometry microstructures using high resolution micro-computed tomography (micro-CT) images of core sample have been obtained and incorporated as computation geometries for modeling miscible displacement processes in porous media. The viscous fingering phenomena of miscible displacement processes are simulated in two different cases, namely in a channel and a porous medium respectively. Some influencing factors on the miscible displacement process, such as the pore-scale microstructure, Le number and Re number, are studied in great detail. The related simulation results have demonstrated that: (1) the existence of the pore-scale microstructure can have a significant effect on the front morphologies and front propagation speed in the miscible displacement process; (2) as the Le number increases, the fluid front and thermal front evolve differently, with the thermal front being less unstable due to more diffusion; (3) a larger Re number can lead to an increase in the propagation speed of the front.

  20. Simulation study of random sequential adsorption of mixtures on a triangular lattice.

    PubMed

    Loncarević, I; Budinski-Petković, Lj; Vrhovac, S B

    2007-09-01

    Random sequential adsorption of binary mixtures of extended objects on a two-dimensional triangular lattice is studied numerically by means of Monte Carlo simulations. The depositing objects are formed by self-avoiding random walks on the lattice. We concentrate here on the influence of the symmetry properties of the shapes on the kinetics of the deposition processes in two-component mixtures. Approach to the jamming limit in the case of mixtures is found to be exponential, of the form: theta(t) approximately theta jam - Deltatheta exp(- t/sigma), and the values of the parameter sigma are determined by the order of symmetry of the less symmetric object in the mixture. Depending on the local geometry of the objects making the mixture, jamming coverage of a mixture can be either greater than both single-component jamming coverages or it can be in between these values. Results of the simulations for various fractional concentrations of the objects in the mixture are also presented. PMID:17767373

  1. 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.

  2. Imbalance-correction grid-refinement method for lattice Boltzmann flow simulations

    NASA Astrophysics Data System (ADS)

    Kuwata, Y.; Suga, K.

    2016-04-01

    To enhance the accuracy and applicability of the zonal grid refinement method for the lattice Boltzmann method, a new method which minimizes the interface imbalances of mass and momentum is developed. This method introduces a correction step for the macroscopic flow variables such as the fluid density and velocity to remove their interface discontinuity. To demonstrate and evaluate the presently developed imbalance correction grid refinement method, large eddy simulations of turbulent channel and square cylinder flows are carried out. By changing the grid arrangement in the turbulent channel flows, it is confirmed that the present method reduces the sensitivity to the location of the grid refinement interface and minimizes the unphysically discontinuous profiles satisfactorily. Furthermore, the present method considerably improves mass conservation of the system, which is particularly important for long time periodical flow simulations. It is also confirmed that the present method generally improves the prediction performance of the square cylinder flows.

  3. Simulation of the many-body dynamical quantum Hall effect in an optical lattice

    NASA Astrophysics Data System (ADS)

    Zhang, Dan-Wei; Yang, Xu-Chen

    2016-05-01

    We propose an experimental scheme to simulate the many-body dynamical quantum Hall effect with ultra-cold bosonic atoms in a one-dimensional optical lattice. We first show that the required model Hamiltonian of a spin-1/2 Heisenberg chain with an effective magnetic field and tunable parameters can be realized in this system. For dynamical response to ramping the external fields, the quantized plateaus emerge in the Berry curvature of the interacting atomic spin chain as a function of the effective spin-exchange interaction. The quantization of this response in the parameter space with the interaction-induced topological transition characterizes the many-body dynamical quantum Hall effect. Furthermore, we demonstrate that this phenomenon can be observed in practical cold atom experiments with numerical simulations.

  4. Simulation of 1 + 1 dimensional surface growth and lattices gases using GPUs

    NASA Astrophysics Data System (ADS)

    Schulz, Henrik; Ódor, Géza; Ódor, Gergely; Nagy, Máté Ferenc

    2011-07-01

    Restricted solid on solid surface growth models can be mapped onto binary lattice gases. We show that efficient simulation algorithms can be realized on GPUs either by CUDA or by OpenCL programming. We consider a deposition/evaporation model following Kardar-Parisi-Zhang growth in 1 + 1 dimensions related to the Asymmetric Simple Exclusion Process and show that for sizes, that fit into the shared memory of GPUs one can achieve the maximum parallelization speedup (∼×100 for a Quadro FX 5800 graphics card with respect to a single CPU of 2.67 GHz). This permits us to study the effect of quenched columnar disorder, requiring extremely long simulation times. We compare the CUDA realization with an OpenCL implementation designed for processor clusters via MPI. A two-lane traffic model with randomized turning points is also realized and the dynamical behavior has been investigated.

  5. 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.

  6. 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.

  7. 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).

  8. Molecular dynamics simulation of lattice structure, radiation damage, and vibrational spectra of zircon (ZrSiO{sub 4}).

    SciTech Connect

    Liu, G. K.; Zhuang, H.-Z.; Beitz, J. V.

    2000-11-03

    The lattice structure, phonon density of states, and infrared spectrum for crystalline zircon, ZrSiO{sub 4}, have been studied using a molecular dynamics (MD) simulation method that utilizes the Born-Mayer-Huggins and Coulomb pair potentials and the Stillinger-Weber three-body potential. A lattice block of ZrSiO{sub 4}, which contains 343 unit cells with dimensions of 4.6249 x 4.6249 x 4.1874 nm{sub 3} and containing 8232 ions, was considered in our calculations. The simulated lattice structure agreed with that determined from x-ray and neutron diffraction experiments. The vibrational modes and absorption spectrum were calculated based on the simulated lattice and compared with infrared absorption spectra. Characteristic lines in infrared spectra obtained from previous experiments on natural and synthetic zircon were assigned to specific bond structures by interactive MD simulations with variation of selected potential parameters. It is shown that the O-Si-O three-body correlations in the SiO{sub 4} tetrahedron significantly influence the spectrum. It is demonstrated that the oxygen ions that are parallel and perpendicular to the c-axis in the SiO{sub 4} tetrahedron are inequivalent and make different contributions to the vibration spectrum. The energy distribution among 24 atoms in a unit cell in the 1011-cm{sup {minus}1} vibrational mode is shown in Fig. 1. Comparison between the simulated infrared absorption spectrum and that from experiments on synthetic zircon is shown in Fig. 2. The interactive method of fitting simulated results to those determined from experiments may be used as a tool for studying nanostructure and thermodynamics properties of materials. The model potentials for the ZrSiO{sub 4} lattice are refined and further applied to MD simulation of lattice disordering and line broadening that are induced by radiation damage processes and amorphization. We have further simulated alpha-decay-induced damage and dynamical recovery in the lattice of Zr

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

    NASA Astrophysics Data System (ADS)

    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 , IMA J. Appl. Math.IJAMDM0272-496010.1093/imamat/hxr008 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.

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

    PubMed

    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)] 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. PMID:26651816

  11. 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.

  12. Lattice Boltzmann simulation of dynamics of plunge and pitch of 3D flexible wing

    NASA Astrophysics Data System (ADS)

    Qi, Dewei; Shyy, Wei

    2008-11-01

    The method of lattice Boltzmann (LB) simulation has been used to simulate fluid structures and motion of a flexible insect wing in a 3D space. In the method, a beam has been discretized into a chain of rigid segments. Each segment is connected through ball and socket joints at its ends. One segment may be bent and twisted with its neighboring segment. A constraint force is applied to each joint to ensure the solid structure moving as a whole flexible elastic body.We have demonstrated that the LB method is suitable for modeling of aerodynamics of insects flight at low Reynolds numbers. First, a simulation of plunging and pitching of a rigid wing is performed at Re=75 in a 2D space and the results of lift forces and flow structures are in excellent agreement with the previous results. Second, plunging and pitching of a flexible wing in span-wise direction is simulated at Re=136 in a 3D space. We found that when twisting elasticity is large enough the twisting angle could be controlled at a level of smaller than 0.2 degree. It is shown that as bending and twisting elasticity is large enough, the motion of flexible wing approaches that of a rigid membrane wing. The simulation results show that the optimization of flexibility in span-wise direction will benefit thrust and an intermediate level is favorable. The results are consistent with experimental finding.

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. Physical symmetry and lattice symmetry in the lattice Boltzmann method

    SciTech Connect

    Cao, N.; Chen, S.; Jin, S.; Martinez, D.

    1997-01-01

    The lattice Boltzmann method (LBM) is regarded as a specific finite difference discretization for the kinetic equation of the discrete velocity distribution function. We argue that for finite sets of discrete velocity models, such as LBM, the physical symmetry is necessary for obtaining the correct macroscopic Navier-Stokes equations. In contrast, the lattice symmetry and the Lagrangian nature of the scheme, which is often used in the lattice gas automaton method and the existing lattice Boltzmann methods and directly associated with the property of particle dynamics, is not necessary for recovering the correct macroscopic dynamics. By relaxing the lattice symmetry constraint and introducing other numerical discretization, one can also obtain correct hydrodynamics. In addition, numerical simulations for applications, such as nonuniform meshes and thermohydrodynamics can be easily carried out and numerical stability can be ensured by the Courant-Friedricks-Lewey condition and using the semi-implicit collision scheme. {copyright} {ital 1997} {ital The American Physical Society}

  18. Lattice Boltzmann simulations of electrokinetic coupling : effects of rugosity and local conductivity

    NASA Astrophysics Data System (ADS)

    Fiorentino, Eve-Agnès; Toussaint, Renaud; Jouniaux, Laurence

    2015-04-01

    Streaming-potentials are produced by electrokinetic effects in relation to fluid flow, and are used for geophysical prospecting. The electrokinetic coupling is induced by the coupling between the fluid flow and the electrical flow, which results from the presence of an electrical double layer at the rock/pore water interface. When fluid flows through a porous medium, it gives rise to an electric streaming current, counterbalanced by a conduction current, leading to a resulting measurable electrical voltage. Streaming current generation is well understood in water-saturated porous media, but the streaming potential coefficient at very-low and very-high salinities can show a non-linear behaviour. The aim of this study is to model the streaming potential coefficient using Lattice Boltzmann simulations and to quantify the effect of parameters such as fluid conductivity and rugosity. The lattice Boltzmann method is computational fluid dynamics technique that allows to solve advection and diffusion phenomena. We implement a coupled lattice Boltzmann algorithm that solves both the flow in a rock channel and the electrical diffusion to calculate the streaming potential coefficient (ratio between the created potential difference and the applied pressure gradient) in various situations. In this study, we aim at quantifying the change that is brought by taking into account the dependence of the local fluid conductivity on the local concentration. We also observe the influence of a rough surface on the behaviour of this coefficient with the fluid salinity. We try to generate non-linearities regarding the theoretical prediction of the streaming potential coefficient with a view to explaining existing experimental measurements.

  19. 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.

  20. Simulations of the Karlsruhe Dynamo Using the Lattice-Boltzmann Method

    NASA Astrophysics Data System (ADS)

    Sarkar, Aveek

    2005-07-01

    The dynamo mechanism is on the way of understanding. Several numerical simul ations have shown the dynamo mechanism successfully. In recent years dynamo mech anism could be brought down to the laboratory even, where self-sustained magneti c field is observed (fed by the kinetic energy of the fluid, as predicted in the theory). One of these successful laboratory experiments is situated in Karlsruhe, Germany. Even though the magnetic field is self sustained in the experiment, the magn etic field oscillation around its mean value is still to be discovered. Simulations of the dynamo effect require the simultaneous integration of the Navier-Stokes equation and of the Induction equation of electrodynamics. We dev elop a hybrid method in which the Navier-Stokes equation is solved with a Lattic e-Boltzmann method and the Induction equation is treated with a spectral method. Later, this hybrid code is used to simulate the Karlsruhe Dynamo experiment and we suggest the cause of the magnetic field oscillation in this thesis. Die Dynamoeinheit ist auf der Weise des Verstehens. Einige numerische simul ations haben die Dynamoeinheit erfolgreich gezeigt. In den letzten Jahren Dynamo könnte mech anism zum Labor sogar gesenkt werden, wo Selbst-unterstütztes magnetic wird beobachtet auffangen (eingezogen durch die kinetische Energie der Flüssigkeit, wie in der Theorie vorausgesagt). Eins dieser erfolgreichen Laborexperimente wird in Karlsruhe, Deutschland aufgestellt. Numerisch versuchen wir, diesen Dynamo zu simulieren.

  1. 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.

  2. Different Scalable Implementations of Collision and Streaming for Optimal Computational Performance of Lattice Boltzmann Simulations

    NASA Astrophysics Data System (ADS)

    Geneva, Nicholas; Wang, Lian-Ping

    2015-11-01

    In the past 25 years, the mesoscopic lattice Boltzmann method (LBM) has become an increasingly popular approach to simulate incompressible flows including turbulent flows. While LBM solves more solution variables compared to the conventional CFD approach based on the macroscopic Navier-Stokes equation, it also offers opportunities for more efficient parallelization. In this talk we will describe several different algorithms that have been developed over the past 10 plus years, which can be used to represent the two core steps of LBM, collision and streaming, more effectively than standard approaches. The application of these algorithms spans LBM simulations ranging from basic channel to particle laden flows. We will cover the essential detail on the implementation of each algorithm for simple 2D flows, to the challenges one faces when using a given algorithm for more complex simulations. The key is to explore the best use of data structure and cache memory. Two basic data structures will be discussed and the importance of effective data storage to maximize a CPU's cache will be addressed. The performance of a 3D turbulent channel flow simulation using these different algorithms and data structures will be compared along with important hardware related issues.

  3. 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.

  4. Towards mico-ThFFF for polymer analysis: Lattice-Boltzmann based simulations

    NASA Astrophysics Data System (ADS)

    Antonelli, Michael; Kreft Pearce, Jennifer

    2014-11-01

    Thermophoresis describes a behavior, observed at micro-scales, in which particles migrate due to a temperature gradient. The purpose of this project is to study the parameters that have the greatest effect on thermophoresis and to use these properties to design a device for separating biological macromolecules using extremely small samples. A Lattice-Boltzmann based computer simulation of a microfluidic cell was used to determine the conditions under which DNA molecules, in a buffered salt solution, will exhibit this phenomenon. The simulation monitored particle positions within the cell, beginning from random initial conditions. Particle-solvent and particle-particle interactions were examined. Particle-particle interactions were modeled using the Lennard-Jones potential. By modifying the distance at which potential is minimized as well as the magnitude of the potential, conditions that increase the response of the molecule to the temperature gradient were observed. Once satisfactory conditions had been determined, separation of particles in a theoretical microfluidic device was simulated. The periodic boundary conditions were changed and a more dynamic channel was modeled. Unidirectional flow fields as well as particles with differing thermophoretic properties were simulated in the micro-channel and their concentrations across the channel measured.

  5. Chebyshev collocation spectral lattice Boltzmann method for simulation of low-speed flows.

    PubMed

    Hejranfar, Kazem; Hajihassanpour, Mahya

    2015-01-01

    In this study, the Chebyshev collocation spectral lattice Boltzmann method (CCSLBM) is developed and assessed for the computation of low-speed flows. Both steady and unsteady flows are considered here. The discrete Boltzmann equation with the Bhatnagar-Gross-Krook approximation based on the pressure distribution function is considered and the space discretization is performed by the Chebyshev collocation spectral method to achieve a highly accurate flow solver. To provide accurate unsteady solutions, the time integration of the temporal term in the lattice Boltzmann equation is made by the fourth-order Runge-Kutta scheme. To achieve numerical stability and accuracy, physical boundary conditions based on the spectral solution of the governing equations implemented on the boundaries are used. An iterative procedure is applied to provide consistent initial conditions for the distribution function and the pressure field for the simulation of unsteady flows. The main advantage of using the CCSLBM over other high-order accurate lattice Boltzmann method (LBM)-based flow solvers is the decay of the error at exponential rather than at polynomial rates. Note also that the CCSLBM applied does not need any numerical dissipation or filtering for the solution to be stable, leading to highly accurate solutions. Three two-dimensional (2D) test cases are simulated herein that are a regularized cavity, the Taylor vortex problem, and doubly periodic shear layers. The results obtained for these test cases are thoroughly compared with the analytical and available numerical results and show excellent agreement. The computational efficiency of the proposed solution methodology based on the CCSLBM is also examined by comparison with those of the standard streaming-collision (classical) LBM and two finite-difference LBM solvers. The study indicates that the CCSLBM provides more accurate and efficient solutions than these LBM solvers in terms of CPU and memory usage and an exponential

  6. New directions for quantum lattice gases

    NASA Astrophysics Data System (ADS)

    Love, Peter

    2010-03-01

    Quantum Lattice Gas Automata are an extension of classical Lattice Gas Automata with the added constraints of linearity and unitary evolution. They were defined in the late 1990s by Meyer, and Boghosian and Taylor. We present a unified version of these models and study them from the point of view of the quantum simulation of problems of quantum dynamics of practical interest including chemical reactive scattering.

  7. 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.

  8. Lattice-Boltzmann Simulations of Flows Over Backward-Facing Inclined Steps

    NASA Astrophysics Data System (ADS)

    Kotapati, Rupesh B.; Shock, Richard; Chen, Hudong

    2014-01-01

    The lattice-Boltzmann method (LBM) is used in conjunction with a very large-eddy simulation (VLES) turbulence modeling approach to compute separated flows over backward-facing steps at different wall inclination angles. The Reynolds number ReH based on the step height H and center-line velocity at the channel inlet ucl is 64 000. The expansion ratio of the outlet section to the inlet section of the channel is 1.48. Wall inclination angles α considered include 10°, 15°, 20°, 25°, 30° and 90°. The computed flow fields for different inclination angles of the step are assessed against the laser Doppler anemometry (LDA) measurements of Makiola [B. Makiola, Ph.D. Thesis, University of Karlsruhe (1992); B. Ruck and B. Makiola, Flow separation over the step with inclined walls, in Near-Wall Turbulent Flows, eds. R. M. C. So, C. G. Speziale and B. E. Launder (Elsevier, 1993), p. 999.]. In addition to validating the lattice-Boltzmann solution with the experiments, this study also investigates the effects of three dimensionality, the proximity of the inlet to the step, and the grid resolution on the quality of the predictions.

  9. 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.

  10. 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.

  11. Classical nucleation theory with a radius-dependent surface tension: A two-dimensional lattice-gas automata model

    NASA Astrophysics Data System (ADS)

    Hickey, Joseph; L'Heureux, Ivan

    2013-02-01

    The constant surface tension assumption of the Classical Nucleation Theory (CNT) is known to be flawed. In order to probe beyond this limitation, we consider a microscopic, two-dimensional Lattice-Gas Automata (LGA) model of nucleation in a supersaturated system, with model input parameters Ess (solid particle-to-solid particle bonding energy), Esw (solid particle-to-water bonding energy), η (next-to-nearest-neighbor bonding coefficient in solid phase), and Cin (initial solute concentration). The LGA method has the advantages of easy implementation, low memory requirements, and fast computation speed. Analytical results for the system's concentration and the crystal radius as functions of time are derived and the former is fit to the simulation data in order to determine the equilibrium concentration. The “Mean First-Passage Time” technique is used to obtain the nucleation rate and critical nucleus size from the simulation data. The nucleation rate and supersaturation data are evaluated using a modification to the CNT that incorporates a two-dimensional radius-dependent surface tension term. The Tolman parameter, δ, which controls the radius dependence of the surface tension, decreases (increases) as a function of the magnitude of Ess (Esw), at fixed values of η and Esw (Ess). On the other hand, δ increases as η increases while Ess and Esw are held constant. The constant surface tension term of the CNT, Σ0, increases (decreases) with increasing magnitudes of Ess (Esw) at fixed values of Esw (Ess) and increases as η is increased. Σ0 increases linearly as a function of the change in energy during an attachment or detachment reaction, |ΔE|, however, with a slope less than that predicted for a crystal that is uniformly packed at maximum density. These results indicate an increase in the radius-dependent surface tension, Σ, with respect to increasing magnitude of the difference between Ess and Esw.

  12. Pedestrian flow dynamics in a lattice gas model coupled with an evolutionary game.

    PubMed

    Hao, Qing-Yi; Jiang, Rui; Hu, Mao-Bin; Jia, Bin; Wu, Qing-Song

    2011-09-01

    This paper studies unidirectional pedestrian flow by using a lattice gas model with parallel update rules. Game theory is introduced to deal with conflicts that two or three pedestrians want to move into the same site. Pedestrians are either cooperators or defectors. The cooperators are gentle and the defectors are aggressive. Moreover, pedestrians could change their strategy. The fundamental diagram and the cooperator fraction at different system width W have been investigated in detail. It is found that a two-lane system exhibits a first-order phase transition while a multilane system does not. A microscopic mechanism behind the transition has been provided. Mean-field analysis is carried out to calculate the critical density of the transition as well as the probability of games at large value of W. The spatial distribution of pedestrians is investigated, which is found to be dependent (independent) on the initial cooperator fraction when W is small (large). Finally, the influence of the evolutionary game rule has been discussed. PMID:22060456

  13. Excitations of the quantum phases of a two-component Bose gas in an optical lattice

    NASA Astrophysics Data System (ADS)

    Luxat, David L.

    2004-03-01

    We consider the dynamics of a two-component Bose gas in an optical lattice at T=0. As shown recently, the phase diagram has several quantum phase transitions, which arise because of intra-component correlations. We focus on the two-component Mott insulating (2MI) and the xy-ferromagnetic or super-counter-fluid (SCF) phases. Starting from the two-component Bose-Hubbard model, an effective Hamiltonian is used to study the excitations and collective modes of these two quantum phases. The two-particle excitations associated with the intra-component or spin dynamics are markedly different in these two phases, exhibiting a Goldstone mode in the SCF phase. These collective modes are the poles of the intra-component two-particle correlation function or transverse spin susceptibility. We show how this intra-component two-particle correlation function, and thus the two-particle excitation spectrum, may be measured using a two-photon Raman probe that couples the two components. We also show how a Raman probe may be used to study the single-particle excitations when it couples one of the components to another hyperfine state. This could provide a direct measure of the Mott insulating gap.

  14. Entanglement Properties of a Quantum Lattice-Gas Model on Square and Triangular Ladders

    NASA Astrophysics Data System (ADS)

    Tanaka, Shu; Tamura, Ryo; Katsura, Hosho

    2014-03-01

    In this paper, we review the entanglement properties of a quantum lattice-gas model according to our previous paper [S. Tanaka, R. Tamura, and H. Katsura, Phys. Rev. A 86, 032326 (2012)]. The ground state of the model under consideration can be exactly obtained and expressed by the Rokhsar-Kivelson type quantum superposition. The reduced density matrices of the model on square and triangular ladders are related to the transfer matrices of the classical hard-square and hard-hexagon models, respectively. In our previous paper, we investigated the entanglement properties including the entanglement entropy, the entanglement spectrum, and the nested entanglement entropy. We found that the entanglement spectra are critical when parameters are chosen so that the corresponding classical model is critical. In order to further investigate the entanglement properties, we also considered the nested entanglement entropy. As a result, the entanglement properties of the model on square and triangular ladders are described by the critical phenomena of the Ising model and the three-state ferromagnetic Potts model in two dimension, respectively.

  15. 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.

  16. Channel flow of a tensorial shear-thinning Maxwell model: Lattice Boltzmann simulations.

    PubMed

    Papenkort, S; Voigtmann, Th

    2014-04-28

    We discuss pressure-driven channel flow for a model of shear-thinning glass-forming fluids, employing a modified lattice-Boltzmann (LB) simulation scheme. The model is motivated by a recent microscopic approach to the nonlinear rheology of colloidal suspensions and captures a nonvanishing dynamical yield stress and the appearance of normal-stress differences and a flow-induced pressure contribution. The standard LB algorithm is extended to deal with tensorial, nonlinear constitutive equations of this class. The new LB scheme is tested in 2D pressure-driven channel flow and reproduces the analytical steady-state solution. The transient dynamics after startup and removal of the pressure gradient reproduce a finite stopping time for the cessation flow of yield-stress fluids in agreement with previous analytical estimates. PMID:24784287

  17. Numerical simulations of immiscible displacement in the cavities via lattice Boltzmann method

    NASA Astrophysics Data System (ADS)

    Liang, Hong; Chai, Zhenhua; Shi, Baochang; Guo, Zhaoli; Li, Qiuxiang

    2015-12-01

    In this paper, the immiscible displacements in the different cavities are studied by the pseudo-potential lattice Boltzmann (LB) model. We first validate the model with a two-dimensional (2D) layered flow, and find that the numerical results agree well with the corresponding analytical solutions. Then, we perform some numerical simulations to study the immiscible displacements in the cavities, and focus on the effects of the surface wettability, capillary number and density ratio on the displacement efficiency. The numerical results show that the displacement efficiency increases with the increase of the capillary number at first and then presents a decrease with the capillary number when it is large enough. The increase of the contact angle θ1 or decrease of the density ratio increases the displacement efficiency but decreases the critical capillary number. Finally, it is also found that both the size and geometry of cavity have a significant influence on the displacement efficiency.

  18. Transverse Spin Structure of the Nucleon from Lattice-QCD Simulations

    SciTech Connect

    Goeckeler, M.; Schaefer, A.; Haegler, Ph.; Horsley, R.; Zanotti, J. M.; Nakamura, Y.; Pleiter, D.; Schierholz, G.

    2007-06-01

    We present the first calculation in lattice QCD of the lowest two moments of transverse spin densities of quarks in the nucleon. They encode correlations between quark spin and orbital angular momentum. Our dynamical simulations are based on two flavors of clover-improved Wilson fermions and Wilson gluons. We find significant contributions from certain quark helicity flip generalized parton distributions, leading to strongly distorted densities of transversely polarized quarks in the nucleon. In particular, based on our results and recent arguments by Burkardt [Phys. Rev. D 72, 094020 (2005)], we predict that the Boer-Mulders function h{sub 1}{sup perpendicular}, describing correlations of transverse quark spin and intrinsic transverse momentum of quarks, is large and negative for both up and down quarks.

  19. 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.

  20. Grad's approximation for moving and stationary walls in entropic lattice Boltzmann simulations

    NASA Astrophysics Data System (ADS)

    Dorschner, B.; Chikatamarla, S. S.; Bösch, F.; Karlin, I. V.

    2015-08-01

    We introduce a new generalized wall boundary condition for the entropic lattice Boltzmann method (ELBM) that is capable of handling complex flow geometries including moving walls. The Grad's ten moments approximation is employed to approximate the missing populations at the boundary nodes. The new boundary condition significantly improves accuracy, stability and sub-grid features of LBM and in particular of its entropic variant, ELBM. The proposed boundary condition is tested for a range of flows in two dimensions, including planar channel flow, Couette flow, flow past a circular cylinder and sedimenting circular particles. Further simulations involving complex geometries such as flapping wing and transversely oscillating cylinder demonstrate superior stability and accuracy of the new wall boundary condition.

  1. Spin-lattice dynamics simulation of external field effect on magnetic order of ferromagnetic iron

    SciTech Connect

    Chui, C. P.; Zhou, Yan

    2014-03-15

    Modeling of field-induced magnetization in ferromagnetic materials has been an active topic in the last dozen years, yet a dynamic treatment of distance-dependent exchange integral has been lacking. In view of that, we employ spin-lattice dynamics (SLD) simulations to study the external field effect on magnetic order of ferromagnetic iron. Our results show that an external field can increase the inflection point of the temperature. Also the model provides a better description of the effect of spin correlation in response to an external field than the mean-field theory. An external field has a more prominent effect on the long range magnetic order than on the short range counterpart. Furthermore, an external field allows the magnon dispersion curves and the uniform precession modes to exhibit magnetic order variation from their temperature dependence.

  2. Simulations of a lattice model of two-headed linear amphiphiles: Influence of amphiphile asymmetry

    NASA Astrophysics Data System (ADS)

    Jackson, Douglas R.; Mohareb, Amir; MacNeil, Jennifer; Razul, M. Shajahan G.; Marangoni, D. Gerrard; Poole, Peter H.

    2011-05-01

    Using a 2D lattice model, we conduct Monte Carlo simulations of micellar aggregation of linear-chain amphiphiles having two solvophilic head groups. In the context of this simple model, we quantify how the amphiphile architecture influences the critical micelle concentration (CMC), with a particular focus on the role of the asymmetry of the amphiphile structure. Accordingly, we study all possible arrangements of the head groups along amphiphile chains of fixed length N = 12 and 16 molecular units. This set of idealized amphiphile architectures approximates many cases of symmetric and asymmetric gemini surfactants, double-headed surfactants, and boloform surfactants. Consistent with earlier results, we find that the number of spacer units s separating the heads has a significant influence on the CMC, with the CMC increasing with s for s < N/2. In comparison, the influence of the asymmetry of the chain architecture on the CMC is much weaker, as is also found experimentally.

  3. Investigation of Oxygen Transfer Enhancement in Thermally Driven Cavities By Lattice Boltzmann Simulation.

    NASA Astrophysics Data System (ADS)

    Yu, Huidan; Zhang, Jinsuo; Li, Ning

    2006-03-01

    We investigate the enhancement of mass transfer in 2D thermally driven cavities using lattice Boltzmann equation (LBE) method. The computational technique integrates three coupled LBEs for solving velocity, temperature, and concentration fields simultaneously. Simulation is performed for oxygen transfer in lead/lead-bismuth eutectic with variations of temperature boundary, Schmidt number, and field aspect ratio to investigate the effects on enhancement of oxygen transfer. Interested characteristics include oxygen concentration, Sherwood number, and velocity profiles, etc. Our results clearly indicate that oxygen transfer is dominated by convection while diffusion also plays a role on it. Comparative studies demonstrate that side heating and top cooling device is more efficient to transfer oxygen than side heating and cooling device and oxygen transfers more rapidly in square cavity than in rectangular cavity. This work establishes a reliable thermal LBE model for thermally driven heat and mass transfer.

  4. A Lattice Boltzmann Framework for the simulation of boiling hydrodynamics in BWRs.

    SciTech Connect

    Jain, P. K.; Tentner, A.; Uddin, R.

    2008-01-01

    Multi phase and multi component flows are ubiquitous in nature as well as in many man-made processes. A specific example is the Boiling Water Reactor (BWR) core, in which the coolant enters the core as liquid, undergoes a phase change as it traverses the core and exits as a high quality two-phase mixture. Two-phase flows in BWRs typically manifest a wide variety of geometrical patterns of the co-existing phases depending on the local system conditions. Modeling of such flows currently relies on empirical correlations (for example, in the simulation of bubble nucleation, bubble growth and coalescence, and inter-phase surface topology transitions) that hinder the accurate simulation of two-phase phenomena using Computational Fluid Dynamics (CFD) approaches. The Lattice Boltzmann Method (LBM) is in rapid development as a modeling tool to understand these macro-phenomena by coupling them with their underlying micro-dynamics. This paper presents a consistent LBM formulation for the simulation of a two-phase water-steam system. Results of initial model validation in a range of thermodynamic conditions typical for BWRs are also shown. The interface between the two coexisting phases is captured from the dynamics of the model itself, i.e., no interface tracking is needed. The model is based on the Peng-Robinson (P-R) non-ideal equation of state and can quantitatively approximate the phase-coexistence curve for water at different temperatures ranging from 125 to 325 oC. Consequently, coexisting phases with large density ratios (up to {approx}1000) may be simulated. Two-phase models in the 200-300 C temperature range are of significant importance to nuclear engineers since most BWRs operate under similar thermodynamic conditions. Simulation of bubbles and droplets in a gravity-free environment of the corresponding coexisting phase until steady state is reached satisfies Laplace law at different temperatures and thus, yield the surface tension of the fluid. Comparing the LBM

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

    PubMed

    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. PMID:22680576

  6. Exploring corner transfer matrices and corner tensors for the classical simulation of quantum lattice systems

    NASA Astrophysics Data System (ADS)

    Orús, Román

    2012-05-01

    In this paper we explore the practical use of the corner transfer matrix and its higher-dimensional generalization, the corner tensor, to develop tensor network algorithms for the classical simulation of quantum lattice systems of infinite size. This exploration is done mainly in one and two spatial dimensions (1D and 2D). We describe a number of numerical algorithms based on corner matrices and tensors to approximate different ground-state properties of these systems. The proposed methods also make use of matrix product operators and projected entangled pair operators and naturally preserve spatial symmetries of the system such as translation invariance. In order to assess the validity of our algorithms, we provide preliminary benchmarking calculations for the spin-1/2 quantum Ising model in a transverse field in both 1D and 2D. Our methods are a plausible alternative to other well-established tensor network approaches such as iDMRG and iTEBD in 1D, and iPEPS and TERG in 2D. The computational complexity of the proposed algorithms is also considered and, in 2D, important differences are found depending on the chosen simulation scheme. We also discuss further possibilities, such as 3D quantum lattice systems, periodic boundary conditions, and real-time evolution. This discussion leads us to reinterpret the standard iTEBD and iPEPS algorithms in terms of corner transfer matrices and corner tensors. Our paper also offers a perspective on many properties of the corner transfer matrix and its higher-dimensional generalizations in the light of novel tensor network methods.

  7. 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.

  8. 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.

  9. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2009-03-01

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

  11. Lattice-Boltzmann simulations of three-dimensional fluid flow on a desktop computer.

    PubMed

    Brewster, Jeffrey D

    2007-04-01

    The lattice-Boltzmann (LB) method is a cellular automaton approach to simulating fluid flow with many advantages over conventional methods based on the Navier-Stokes equations. It is conceptually simple, amenable to a wide array of boundary conditions, and can be adapted to handle thermal, density, miscibility, and other effects. The LB approach has been used to model a number of fluid systems of interest to analytical chemists, including chromatography columns, micromixers, and electroosmotic pumps. However, widespread use of this tool has been limited, in part because virtually all large-scale 3D simulations in the literature have been executed on supercomputers. This work demonstrates that such simulations can be executed in reasonable periods of time (hours) on a desktop computer using a cross-platform software package that is easy to learn and use. This package incorporates several improvements that enhance the utility of the LB approach, including an algorithm for speeding common calculations by 2 orders of magnitude and a scheme for handling convection-diffusion equations of interest in electrochemical and surface reaction studies. PMID:17319648

  12. Predictive simulation of wind turbine wake interaction with an adaptive lattice Boltzmann method for moving boundaries

    NASA Astrophysics Data System (ADS)

    Deiterding, Ralf; Wood, Stephen L.

    2015-11-01

    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 are able to transport wakes without significant artificial decay over distances of several rotor diameters. We have developed the first version of 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 presentation will describe the employed algorithms and present relevant verification and validation computations. For instance, power and thrust coefficients of a Vestas V27 turbine are predicted within 5% of the manufacturer's specifications. Simulations of three Vestas V27-225kW turbines in triangular arrangement analyze the reduction in power production due to upstream wake generation for different inflow conditions.

  13. 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.

  14. 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. PMID:25218241

  15. Fluctuation/Correlation Effects on the Phase Behavior of Incompressible Polymer Blends Quantified by Fast Lattice Monte Carlo Simulations

    NASA Astrophysics Data System (ADS)

    Zhang, Pengfei; Wang, Qiang

    2014-03-01

    Fast lattice Monte Carlo (FLMC) simulations [Q. Wang, Soft Matter 5, 4564 (2009); 6, 6206 (2010)] with multiple occupancy of lattice sites and Kronecker δ-function interactions give orders of magnitude faster/better sampling of configuration space for many-chain systems than conventional lattice MC simulations with the self- and mutual- avoiding walk and nearest-neighbor interactions. Adapting the cooperative motion algorithm to a lattice with multiple occupancy, we studied incompressible and symmetric binary polymer blends using FLMC simulations in a semi-grand canonical ensemble with replica exchange and multiple histogram reweighting, and performed finite-size scaling analysis of our simulation results. Comparing the critical point and binodal curve obtained from FLMC simulations with the predictions from the corresponding Flory-Huggins (FH) and Gaussian-fluctuation (GF) theories, all based on the same model system and thus without any parameter-fitting, we unambiguously quantified the effects of fluctuations/correlations neglected in FH theory and treated approximately in GF theory.

  16. Absorbing phase transition in a conserved lattice gas model with next-nearest-neighbor hopping in one dimension.

    PubMed

    Lee, Sang Bub

    2015-12-01

    The absorbing phase transition of the modified conserved lattice gas (m-CLG) model was investigated in one dimension. The m-CLG model was modified from the conserved lattice gas (CLG) model in such a way that each active particle hops to one of the nearest-neighbor and next-nearest-neighbor empty sites. The order parameter exponent, the dynamic exponent, and the correlation length exponent were estimated from the power-law behavior and finite-size scaling of the active particle densities. The exponents were found to differ considerably from those of the ordinary CLG model and were also distinct from those of the Manna model, suggesting that next-nearest-neighbor hopping is a relevant factor that alters the critical behavior in the one-dimensional CLG model. PMID:26764627

  17. Hydrodynamic simulations of relativistic heavy-ion collisions with different lattice quantum chromodynamics calculations of the equation of state

    NASA Astrophysics Data System (ADS)

    Moreland, J. Scott; Soltz, Ron A.

    2016-04-01

    Hydrodynamic calculations of ultrarelativistic heavy-ion collisions are performed using the iebe-vishnu 2+1-dimensional code with fluctuating initial conditions and three different parametrizations of the lattice QCD equations of state: continuum extrapolations for stout and HISQ/tree actions, as well as the s95p-v1 parametrization based upon calculations using the p4 action. All parametrizations are matched to a hadron resonance gas equation of state at T =155 MeV, at which point the calculations are continued using the urqmd hadronic cascade. Simulations of √{sN N}=200 GeV Au+Au collisions in three centrality classes are used to quantify anisotropic flow developed in the hydrodynamic phase of the collision as well as particle spectra and pion Hanbury-Brown-Twiss (HBT) radii after hadronic rescattering, which are compared with experimental data. Experimental observables for the stout and HISQ/tree equations of state are observed to differ by less than a few percent for all observables, while the s95p-v1 equation of state generates spectra and flow coefficients which differ by ˜10 -20 % . Calculations in which the HISQ/tree equation of state is sampled from the published error distribution are also observed to differ by less than a few percent.

  18. Extended lattice Boltzmann method for numerical simulation of thermal phase change in two-phase fluid flow

    NASA Astrophysics Data System (ADS)

    Safari, Hesameddin; Rahimian, Mohammad Hassan; Krafczyk, Manfred

    2013-07-01

    In this article, a method based on the multiphase lattice Boltzmann framework is presented which is applicable to liquid-vapor phase-change phenomena. Both liquid and vapor phases are assumed to be incompressible. For phase changes occurring at the phase interface, the divergence-free condition of the velocity field is no longer satisfied due to the gas volume generated by vaporization or fluid volume generated by condensation. Thus, we extend a previous model by a suitable equation to account for the finite divergence of the velocity field within the interface region. Furthermore, the convective Cahn-Hilliard equation is extended to take into account vaporization effects. In a first step, a D1Q3 LB model is constructed and validated against the analytical solution of a one-dimensional Stefan problem for different density ratios. Finally the model is extended to two dimensions (D2Q9) to simulate droplet evaporation. We demonstrate that the results obtained by this approach are in good agreement with theory.

  19. A Lattice Boltzmann model for simulating water flow at pore scale in unsaturated soils

    NASA Astrophysics Data System (ADS)

    Zhang, Xiaoxian; Crawford, John W.; Young, Iain M.

    2016-07-01

    The Lattice Boltzmann (LB) method is an established prominent model for simulating water flow at pore scale in saturated porous media. However, its application in unsaturated soil is less satisfactory because of the difficulties associated with most two-phase LB models in simulating immiscible fluids, such as water and air, which have contrasting densities and viscosities. While progress has been made in developing LB models for fluids with high density ratio, they are still prone to numerical instability and cannot accurately describe the interfacial friction on water-air interface in unsaturated media. Considering that one important application of the LB model in porous materials is to calculate their hydraulic properties when flow is at steady state, we develop a simple LB model to simulate steady water flow at pore scale in unsaturated soils. The method consists of two steps. The first one is to determine water distribution within the soil structure using a morphological model; once the water distribution is known, its interfaces with air are fixed. The second step is to use a single-phase LB model to simulate water flow by treating the water-air interfaces as free-flow boundaries where the shear resistance of air to water flow is assumed to be negligible. We propose a method to solve such free-flow boundaries, and validate the model against analytical solutions of flows of water film over non-slip walls in both two and three dimensions. We then apply the model to calculate water retention and hydraulic properties of a medium acquired using X-ray computed tomography at resolution of 6 μm. The model is quasi-static, similar to the porous network model, but is an improvement as it directly simulates water flow in the pore geometries acquired by tomography without making any further simplifications.

  20. Shape changes of bioprinted tissue constructs simulated by the Lattice Boltzmann method.

    PubMed

    Cristea, Artur; Neagu, Adrian

    2016-03-01

    Tissue engineers seek to build living tissue constructs for replacing or repairing damaged tissues. Computational methods foster tissue engineering by pointing out dominant mechanisms involved in shaping multicellular systems. Here we apply the Lattice Boltzmann (LB) method to study the fusion of multicellular constructs. This process is of interest in bioprinting, in which multicellular spheroids or cylinders are embedded in a supportive hydrogel by a computer-controlled device. We simulated post-printing rearrangements of cells, aiming to predict the shape and stability of certain printed structures. To this end, we developed a two-dimensional LB model of a multicellular system in a hydrogel. Our parallel computing code was implemented using the Portable Extensible Toolkit for Scientific Computation (PETSc). To validate the LB model, we simulated the fusion of multicellular cylinders in a contiguous, hexagonal arrangement. Our two-dimensional LB simulation describes the evolution of the transversal cross section of the construct built from three-dimensional multicellular cylinders whose length is much larger than their diameter. Fusion eventually gave rise to a tubular construct, in qualitative agreement with bioprinting experiments. Then we simulated the time course of a defect in a bioprinted tube. To address practical problems encountered in tissue engineering, we also simulated the evolution of a planar construct, as well as of a bulky, perfusable construct made of multicellular cylinders. The agreement with experiments indicates that our LB model captures certain essential features of morphogenesis, and, therefore, it may be used to test new working hypotheses faster and cheaper than in the laboratory. PMID:26803291

  1. Transport coefficients of off-lattice mesoscale-hydrodynamics simulation techniques.

    PubMed

    Noguchi, Hiroshi; Gompper, Gerhard

    2008-07-01

    The viscosity and self-diffusion constant of particle-based mesoscale hydrodynamic methods, multiparticle collision dynamics (MPC), and dissipative particle dynamics, are investigated, both with and without angular-momentum conservation. Analytical results are derived for fluids with an ideal-gas equation of state and a finite-time-step dynamics, and compared with simulation data. In particular, the viscosity is derived in a general form for all variants of the MPC method. In general, very good agreement between theory and simulations is obtained. PMID:18764080

  2. Alternative curved-boundary treatment for the lattice Boltzmann method and its application in simulation of flow and potential fields.

    PubMed

    Mohammadipoor, O R; Niazmand, H; Mirbozorgi, S A

    2014-01-01

    Since the lattice Boltzmann method originally carries out the simulations on the regular Cartesian lattices, curved boundaries are often approximated as a series of stair steps. The most commonly employed technique for resolving curved-boundary problems is extrapolating or interpolating macroscopic properties of boundary nodes. Previous investigations have indicated that using more than one equation for extrapolation or interpolation in boundary conditions potentially causes abrupt changes in particle distributions. Therefore, a curved-boundary treatment is introduced to improve computational accuracy of the conventional stair-shaped approximation used in lattice Boltzmann simulations by using a unified equation for extrapolation of macroscopic variables. This boundary condition is not limited to fluid flow and can be extended to potential fields. The proposed treatment is tested against several well-established problems and the solutions order of accuracy is evaluated. Numerical results show that the present treatment is of second-order accuracy and has reliable stability characteristics. PMID:24580362

  3. Density fluctuations of a hard-core Bose gas in a one-dimensional lattice near the Mott insulating phase

    SciTech Connect

    Ates, C.; Moseley, Ch.; Ziegler, K.

    2005-06-15

    The characteristic oscillations of the density-density correlation function and the resulting structure factor are studied for a hard-core Bose gas in a one-dimensional lattice. Their wavelength diverges as the system undergoes a continuous transition from an incommensurate to a Mott insulating phase. The transition is associated with a unit static structure factor and a vanishing sound velocity. The qualitative picture is unchanged when a weak confining potential is applied to the system.

  4. 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.

  5. Lattice-automaton bioturbation simulator (LABS): implementation for small deposit feeders

    NASA Astrophysics Data System (ADS)

    Choi, Jae; Francois-Carcaillet, Fréderique; Boudreau, Bernard P.

    2002-02-01

    A new model for biological activity and its effects in sediments is presented. Sediment is represented as a random 2D collection of solid and water "particles", distributed on a regular lattice with individually assigned chemical, biological and physical properties, e.g. food versus inert material. Model benthic organisms move through the lattice (the virtual sediment) as programmable entities, i.e., automatons, by displacing or ingesting-defecating particles. Each type of automaton obeys a different set of rules, both deterministic and stochastic, designed to mimic real infauna. In the present version of the model code, the organisms are simple small deposit feeders, resembling capitellids. The results from the model are 2D visualizations of the movement of the animals and the particles with time. The latter provide immediate appreciation of the consequences of animal actions on sediment fabric and composition, including both the mixing, traditionally associated with bioturbation, and the development of biologically-induced heterogeneities, which are observed in real sediments. The output is readily amenable to presentation as computer-generated (QuickTime TM) movies, for which links are provided to such examples. As a particular case, we present a simulation of the mixing of a sand plug in a muddy sediment which shows that this is process not accomplished by counter-diffusion of sand and mud but by displacement and dilution of the sand with mud that is defecated as feces therein; this mode of mixing appears to be far more favorable to preservation of this sand feature than traditional diffusive models.

  6. Lattice Boltzmann Simulation of Directed Assembly in Nano-Colloidal Systems

    NASA Astrophysics Data System (ADS)

    Abuzaid, Mohammad; Sun, Ying

    2007-11-01

    Suspensions of nano-sized colloids have received great attention for their broad applications in printable electronics, photonics, thin film processing, thermal management, etc. The properties of colloidal suspensions are often influenced by the interplay of the electrostatic repulsion, van der Waals attraction, depletion forces, hydrodynamic interaction, Brownian motion, diffusion, and gravity. In many applications, it is desirable to have ordered nanostructures, which can be achieved by electro-hydrodynamically directed particle assembly. In this paper, a Lattice Boltzmann scheme is used for direct numerical simulation of particle-particle and particle-field interactions in nano-colloidal systems under flow and electric fields. The interaction between particles and fluid is simulated via a mass conserving second-order bounce-back scheme. The aggregation rate of colloidal suspensions is investigated as a function of the fluid velocity and pressure, electric potential, electrode geometry, particle size and volume fraction, temperature, sedimentation effect, and other properties of both the particles and the carrier fluid. The influence of colloid size on various interaction forces is examined in detail. The design protocols for tuning colloidal suspensions under different electro-hydrodynamic field conditions are discussed for nanocrystalline thin film processing and nanofluids for thermal management.

  7. A general method for spatially coarse-graining Metropolis Monte Carlo simulations onto a lattice

    NASA Astrophysics Data System (ADS)

    Liu, Xiao; Seider, Warren D.; Sinno, Talid

    2013-03-01

    A recently introduced method for coarse-graining standard continuous Metropolis Monte Carlo simulations of atomic or molecular fluids onto a rigid lattice of variable scale [X. Liu, W. D. Seider, and T. Sinno, Phys. Rev. E 86, 026708 (2012)], 10.1103/PhysRevE.86.026708 is further analyzed and extended. The coarse-grained Metropolis Monte Carlo technique is demonstrated to be highly consistent with the underlying full-resolution problem using a series of detailed comparisons, including vapor-liquid equilibrium phase envelopes and spatial density distributions for the Lennard-Jones argon and simple point charge water models. In addition, the principal computational bottleneck associated with computing a coarse-grained interaction function for evolving particle positions on the discretized domain is addressed by the introduction of new closure approximations. In particular, it is shown that the coarse-grained potential, which is generally a function of temperature and coarse-graining level, can be computed at multiple temperatures and scales using a single set of free energy calculations. The computational performance of the method relative to standard Monte Carlo simulation is also discussed.

  8. Lattice Boltzmann simulation of heat transfer and fluid flow in a microchannel with nanofluids

    NASA Astrophysics Data System (ADS)

    Yang, Yue-Tzu; Lai, Feng-Hsiang

    2011-10-01

    Mathematical modeling is performed to simulate forced convection flow of 47 nm- Al2O3/water nanofluids in a microchannel using the lattice Boltzmann method (LBM). Single channel flow and conjugate heat transfer problem are taken into consideration and the heat transfer rate using a nanofluid is examined. Simulations are conducted at low Reynolds numbers (2 ≤ Re ≤ 16). The computed average Nusselt number, which is associated with the thermal conductivity of nanofluid, is in the range of 0.6 le overline{Nu} le 13 . Results indicate that the average Nusselt number increases with the increase of Reynolds number and particle volume concentration. The fluid temperature distribution is more uniform with the use of nanofluid than that of pure water. Furthermore, great deviations of computed Nusselt numbers using different models associated with the physical properties of a nanofluid are revealed. The results of LBM agree well with the classical CFD method for predictions of flow and heat transfer in a single channel and a microchannel heat sink concerning the conjugate heat transfer problem, and consequently LBM is robust and promising for practical applications.

  9. 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.

  10. 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

  11. LBM-EP: Lattice-Boltzmann method for fast cardiac electrophysiology simulation from 3D images.

    PubMed

    Rapaka, S; Mansi, T; Georgescu, B; Pop, M; Wright, G A; Kamen, A; Comaniciu, Dorin

    2012-01-01

    Current treatments of heart rhythm troubles require careful planning and guidance for optimal outcomes. Computational models of cardiac electrophysiology are being proposed for therapy planning but current approaches are either too simplified or too computationally intensive for patient-specific simulations in clinical practice. This paper presents a novel approach, LBM-EP, to solve any type of mono-domain cardiac electrophysiology models at near real-time that is especially tailored for patient-specific simulations. The domain is discretized on a Cartesian grid with a level-set representation of patient's heart geometry, previously estimated from images automatically. The cell model is calculated node-wise, while the transmembrane potential is diffused using Lattice-Boltzmann method within the domain defined by the level-set. Experiments on synthetic cases, on a data set from CESC'10 and on one patient with myocardium scar showed that LBM-EP provides results comparable to an FEM implementation, while being 10 - 45 times faster. Fast, accurate, scalable and requiring no specific meshing, LBM-EP paves the way to efficient and detailed models of cardiac electrophysiology for therapy planning. PMID:23286029

  12. Lattice Boltzmann simulations of sedimentation of a single fiber in a weak vertical shear flow

    NASA Astrophysics Data System (ADS)

    Qi, Dewei; He, Guowei; Liu, Yingming

    2013-09-01

    Instability of a suspension is directly related to the problem of the cross-stream migration of a particle relative to its neighboring particle suspension. Such cross-stream or lateral migration of a single non-spherical particle (fiber) settling in a bounded weak shear flow with vertical streamlines produced by a perturbation to the fiber number density is studied using lattice Boltzmann simulations. The present simulation results demonstrate that at a given shear rate, the lateral migration can be divided into three phases depending on settling Reynolds number Rsd and particle aspect ratio κ. At a low settling Reynolds number Rsd, the suspension becomes more stable in phase 1. As Rsd increases and excesses a critical settling Reynolds number Rsd1, the fiber suspension becomes unstable in phase 2. In phase 3, at an enough large Rsd, the inertia dominates the weak shear flow and it may have little effect on stability. A mechanism of the instability induced by an inertial fiber orientation drift and a shear induced cross-streamline drift, recently proposed by Shin, Koch, and Subramanian ["Structure and dynamics of dilute suspensions of finite reynolds number settling fibers," Phys. Fluids 21, 123304 (2009)], is examined and confirmed.

  13. Capillary filling and Haines jump dynamics using free energy Lattice Boltzmann simulations

    NASA Astrophysics Data System (ADS)

    Zacharoudiou, Ioannis; Boek, Edo S.

    2016-06-01

    We investigate numerically the dynamics of capillary filling and Haines jump events using free energy Lattice Boltzmann (LB) simulations. Both processes are potentially important multi-phase pore-scale flow processes for geological CO2 sequestration and oil recovery. We first focus on capillary filling and demonstrate that the numerical method can capture the correct dynamics in the limit of long times for both high and low viscosity ratios, i.e. the method gives the correct scaling for the length of the penetrating fluid column as a function of time. Examining further the early times of capillary filling, three consecutive length vs. time regimes have been observed, in agreement with available experimental work in the literature. In addition, we carry out simulations of Haines jump events in idealised and realistic rock pore geometries. We observe that the Haines jump events are cooperative, non-local and associated with both drainage and imbibition dynamics. Our observations show that the pore filling dynamics is controlled by the Ohnesorge number, associated with the balance between viscous forces and inertial / surface tension forces. Using this concept, we are able to identify the type of pore filling dynamics that will occur.

  14. 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. PMID:21053082

  15. Hybrid Lattice Boltzmann/Finite Difference simulations of viscoelastic multicomponent flows in confined geometries

    NASA Astrophysics Data System (ADS)

    Gupta, A.; Sbragaglia, M.; Scagliarini, A.

    2015-06-01

    We propose numerical simulations of viscoelastic fluids based on a hybrid algorithm combining Lattice-Boltzmann models (LBM) and Finite Differences (FD) schemes, the former used to model the macroscopic hydrodynamic equations, and the latter used to model the polymer dynamics. The kinetics of the polymers is introduced using constitutive equations for viscoelastic fluids with finitely extensible non-linear elastic dumbbells with Peterlin's closure (FENE-P). The numerical model is first benchmarked by characterizing the rheological behavior of dilute homogeneous solutions in various configurations, including steady shear, elongational flows, transient shear and oscillatory flows. As an upgrade of complexity, we study the model in presence of non-ideal multicomponent interfaces, where immiscibility is introduced in the LBM description using the "Shan-Chen" interaction model. The problem of a confined viscoelastic (Newtonian) droplet in a Newtonian (viscoelastic) matrix under simple shear is investigated and numerical results are compared with the predictions of various theoretical models. The proposed numerical simulations explore problems where the capabilities of LBM were never quantified before.

  16. 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.

  17. 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.

  18. Lattice Kinetic Theory in a Comoving Galilean Reference Frame.

    PubMed

    Frapolli, N; Chikatamarla, S S; Karlin, I V

    2016-07-01

    We prove that the fully discrete lattice Boltzmann method is invariant with respect to Galilean transformation. Based on this finding, a novel class of shifted lattices is proposed which dramatically increases the operating range of lattice Boltzmann simulations, in particular, for gas dynamics applications. A simulation of vortex-shock interaction is used to demonstrate the accuracy and efficiency of the proposed lattices. With one single algorithm it is now possible to simulate a broad range of applications, from low Mach number flows to transonic and supersonic flow regimes. PMID:27419555

  19. Lattice Kinetic Theory in a Comoving Galilean Reference Frame

    NASA Astrophysics Data System (ADS)

    Frapolli, N.; Chikatamarla, S. S.; Karlin, I. V.

    2016-07-01

    We prove that the fully discrete lattice Boltzmann method is invariant with respect to Galilean transformation. Based on this finding, a novel class of shifted lattices is proposed which dramatically increases the operating range of lattice Boltzmann simulations, in particular, for gas dynamics applications. A simulation of vortex-shock interaction is used to demonstrate the accuracy and efficiency of the proposed lattices. With one single algorithm it is now possible to simulate a broad range of applications, from low Mach number flows to transonic and supersonic flow regimes.

  20. Simulation Study of Micro Particles Behavior in Fluid Flow Using Lattice Boltzmann Method

    NASA Astrophysics Data System (ADS)

    Miyoshi, T.; Yamada, Y.; Matsuoka, T.

    2004-12-01

    Evaluation of underground hydraulic characteristics has been a key issue not only for hydrogeology but for various fields of geo-engineering. We have been investigating hydraulic properties, such as permeability, of fractures and porous rocks using a 3D lattice Boltzmann method (LBM) for recent several years. In this paper, we propose a coupling method of LBM and DEM (distinct element method) to incorporate dynamic interaction of fluid flow and particles. This coupling technique brings new insights into the effect of micro particles in the hydraulic properties, such that migration and sedimentation of solid particles remarkably decreases permeability. We present two simulation examples; I) sedimentation of micro particles by the gravity in dead water, II) behaviour of micro particles in fluid flow through a porous media. In the simulation-I, surface geometry of the particle assembly shows a gentle 'sag' with a subtle subsidence at its center, suggesting that the upward fluid expulsion causes slightly uplifted geometry. Such geometry of particles can be commonly seen in natural sedimentary rocks that deformed due to fluid expulsion at its unconsolidated stages. The simulation-II clearly showed some conditions of pore throat plugging by the micro particles. The fluid flow pattern should be significantly affected by the moving particles, as well as the pressure difference (an input parameter). The percolation distance of solid particles was well controlled with the pressure difference and throat geometries. We concluded that the coupling simulation of LBM and DEM has extremely high potential to investigate the behavior of solid and fluid interactions. The technique can simulate permeability changes precisely, that are affected by dynamic or physical factors such as compaction. Fluid flow simulations with the technique can be directly applied for plugging of solid particles within a reservoir, which is significant for petroleum production and drill-hole completion. The

  1. 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.

  2. 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.

  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. Damping of condensate oscillations of a trapped Bose gas in a one-dimensional optical lattice at finite temperatures

    NASA Astrophysics Data System (ADS)

    Arahata, Emiko; Nikuni, Tetsuro

    2008-03-01

    We study damping of the dipole oscillation in a Bose-condensed gas in a combined cigar-shaped harmonic trap and one-dimensional (1D) optical lattice potential at finite temperatures. In order to include the effect of thermal excitations in the radial direction, we derive a quasi-1D model of the Gross-Pitaevskii equation and the Bogoliubov equations. We use the Popov approximation to calculate the temperature dependence of the condensate fraction with varying lattice depth. We then calculate the Landau damping rate of the dipole oscillation as a function of the lattice depth and temperature. The damping rate increases with increasing lattice depth, which is consistent with experimental observations. The magnitude of the damping rate is in reasonable agreement with experimental data. We also find that the damping rate has a strong temperature dependence, showing a sharp increase with increasing temperature. Finally, we emphasize the importance of the radial thermal excitations in both equilibrium properties and the Landau damping.

  5. 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

  6. Dynamics of a degenerate Fermi gas in a one-dimensional optical lattice coupled to a cavity

    SciTech Connect

    Sun Qing; Hu Xinghua; Liu, W. M.; Ji Anchun

    2011-04-15

    We systematically study the dynamics of a one-dimensional degenerate Fermi gas in an optical-lattice potential coupled to a single-mode cavity field. We derive an effective model to study the nonperturbative effect caused by the cavity field. Our numerical results show that due to the addition of the optical-lattice potential, the system undergoes second-order transition to a bistable density-wave steady state, where the atoms form a density wave and the cavity field is bistable. In addition, the coherent oscillating behavior of the cavity photon number can be observed. We also present a feasible experimental protocol to realize these phenomena, which may be beneficial for future quantum-information applications.

  7. 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

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

    NASA Astrophysics Data System (ADS)

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

    2015-10-01

    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.

  9. Void lattice formation in electron irradiated CaF2: Statistical analysis of experimental data and cellular automata simulations

    NASA Astrophysics Data System (ADS)

    Zvejnieks, G.; Merzlyakov, P.; Kuzovkov, V. N.; Kotomin, E. A.

    2016-02-01

    Calcium fluoride (CaF2) is an important optical material widely used in both microlithography and deep UV windows. It is known that under certain conditions electron beam irradiation can create therein a superlattice consisting of vacancy clusters (called a void lattice). The goal of this paper is twofold. Firstly, to perform a quantitative analysis of experimental TEM images demonstrating void lattice formation, we developed two distinct image filters. As a result, we can easily calculate vacancy concentration, vacancy cluster distribution function as well as average distances between defect clusters. The results for two suggested filters are similar and demonstrate that experimental void cluster growth is accompanied by a slight increase of the void lattice constant. Secondly, we proposed a microscopic model that allows us to reproduce a macroscopic void ordering, in agreement with experimental data, and to resolve existing theoretical and experimental contradictions. Our computer simulations demonstrate that macroscopic void lattice self-organization can occur only in a narrow parameter range. Moreover, we studied the kinetics of a void lattice ordering, starting from an initial disordered stage, in a good agreement with the TEM experimental data.

  10. 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.

  11. Concentrating bacterial cells using a ratchet system: a lattice Monte Carlo simulation study

    NASA Astrophysics Data System (ADS)

    Tao, Yuguo; Slater, Gary

    2012-02-01

    Rectification of motile E. coli bacteria has been observed in the presence of funnel-like channels. We present a lattice Monte Carlo model which takes into account both the size and the mechanical and thermodynamic properties of autonomous bacterial cells. The motion of the cells is composed of alternating run and tumble periods. We show that the rectification effect of the funnels is strongly dependent upon the effective random walk step length of the run/tumble cycle as well as the size of the funnel's aperture. Our results agree with experimental observations, and also confirm some conclusions from a previous simulation model of point-like bacteria. We also explore series of funnels as a means to pump and concentrate cells. We observe deviations from theoretical predictions when the size of the cells is comparable to that of the aperture of the funnel. The current model can be extended to study cells with different shapes, e.g. cigar-shape bacteria.

  12. 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. PMID:26706539

  13. 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.

  14. Lattice Boltzmann simulation of turbulence-induced flocculation of cohesive sediment

    NASA Astrophysics Data System (ADS)

    Zhang, Jin-Feng; Zhang, Qing-He; Maa, Jerome P.-Y.; Qiao, Guang-Quan

    2013-10-01

    Both the floc formation and floc breakup of cohesive sediment are affected by turbulent shear which is recognized as one of the most important parameters, and thus, on the settling and transport of cohesive sediment. In this study, the development of floc characteristics at early stage and steady-state of flocculation were investigated via a three-dimensional lattice Boltzmann numerical model for turbulence-induced flocculation. Simulations for collision and aggregation of various size particles, floc growth, and breakup in isotropic and homogenous turbulent flows with different shear stresses were conducted. Model results for the temporal evolution of floc size distribution show that the normalized floc size distributions is time-independent during early stage of flocculation, and at steady-state, shear rate has no effect on the shape of normalized floc size distribution. Furthermore, the size, settling velocity, and effective density of flocs at the non-equilibrium flocculation stage do not change significantly for shear stresses in the range 0-0.4 N m-2. The relationships between floc size and settling velocity established during floc growth stages and that during steady-states are different.

  15. 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.

  16. 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.

  17. 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. PMID:26931724

  18. Recent advances in auxiliary-field methods --- simulations in lattice models and real materials

    NASA Astrophysics Data System (ADS)

    Zhang, Shiwei

    2007-03-01

    We have developed an auxiliary-field (AF) quantum Monte Carlo (QMC) method for many-body simulations. The method takes the form of a linear superposition of independent-particle calculations in fluctuating external fields. ``Entanglement'' of the different field configurations leads to random walks in Slater determinant space. We formulate an approximate constraint on the random walk paths to control the sign/phase problem, which has shown to be very accurate even with simple mean-field solutions as the constraining trial wave function. The same method can be applied to both simplified lattice models and real materials. For realistic electronic Hamiltonians, each random walk stream resembles a density-functional theory (DFT) calculation in random local fields. Thus, the AF QMC method can directly import existing technology from standard electronic structure methods into a many-body QMC framework. We have demonstrated this method with calculations in close to 100 systems, including Si solid, first- and second-row molecular systems, molecules of heavier post-d elements, transition-metal systems, and ultra-cold atomic gases. In these we have operated largely in an automated mode, inputting the DFT or Hartree-Fock solutions as trial wave functions. The AF QMC results showed consistently good agreement with near-exact quantum chemistry results and/or experiment. I will also discuss additional algorithmic advances which can further improve the method in strongly correlated systems. Supported by ARO, NSF, ONR, and DOE-cmsn.

  19. Lattice Boltzmann method for fast patient-specific simulation of liver tumor ablation from CT images.

    PubMed

    Audigier, Chloé; Mansi, Tommaso; Delingette, Hervé; Rapaka, Saikiran; Mihalef, Viorel; Sharma, Puneet; Carnegie, Daniel; Boctor, Emad; Choti, Michael; Kamen, Ali; Comaniciu, Dorin; Ayache, Nicholas

    2013-01-01

    Radio-frequency ablation (RFA), the most widely used minimally invasive ablative therapy of liver cancer, is challenged by a lack of patient-specific planning. In particular, the presence of blood vessels and time-varying thermal diffusivity makes the prediction of the extent of the ablated tissue difficult. This may result in incomplete treatments and increased risk of recurrence. We propose a new model of the physical mechanisms involved in RFA of abdominal tumors based on Lattice Boltzmann Method to predict the extent of ablation given the probe location and the biological parameters. Our method relies on patient images, from which level set representations of liver geometry, tumor shape and vessels are extracted. Then a computational model of heat diffusion, cellular necrosis and blood flow through vessels and liver is solved to estimate the extent of ablated tissue. After quantitative verifications against an analytical solution, we apply our framework to 5 patients datasets which include pre- and post-operative CT images, yielding promising correlation between predicted and actual ablation extent (mean point to mesh errors of 8.7 mm). Implemented on graphics processing units, our method may enable RFA planning in clinical settings as it leads to near real-time computation: 1 minute of ablation is simulated in 1.14 minutes, which is almost 60x faster than standard finite element method. PMID:24505777

  20. 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.

  1. Quantum simulation of correlated-hopping models with fermions in optical lattices

    NASA Astrophysics Data System (ADS)

    di Liberto, M.; Creffield, C. E.; Japaridze, G. I.; Morais Smith, C.

    2014-03-01

    By using a modulated magnetic field in a Feshbach resonance for ultracold fermionic atoms in optical lattices, we show that it is possible to engineer a class of models usually referred to as correlated-hopping models. These models differ from the Hubbard model in exhibiting additional density-dependent interaction terms that affect the hopping processes. In addition to the spin-SU(2) symmetry, they also possess a charge-SU(2) symmetry, which opens the possibility of investigating the η-pairing mechanism for superconductivity introduced by Yang for the Hubbard model. We discuss the known solution of the model in 1D (where η states have been found in the degenerate manifold of the ground state) and show that, away from the integrable point, quantum Monte Carlo simulations at half filling predict the emergence of a phase with coexisting incommensurate spin and charge order. This work was supported by the Netherlands Organization for Scientific Research (NWO) and by the Spanish MICINN through Grant No. FIS-2010-21372 (CEC).

  2. Performance Evaluation of Lattice-Boltzmann MagnetohydrodynamicsSimulations on Modern Parallel Vector Systems

    SciTech Connect

    Carter, Jonathan; Oliker, Leonid

    2006-01-09

    The last decade has witnessed a rapid proliferation of superscalarcache-based microprocessors to build high-end computing (HEC) platforms, primarily because of their generality, scalability, and cost effectiveness. However, the growing gap between sustained and peak performance for full-scale scientific applications on such platforms has become major concern in high performance computing. The latest generation of custom-built parallel vector systems have the potential to address this concern for numerical algorithms with sufficient regularity in their computational structure. In this work, we explore two and three dimensional implementations of a lattice-Boltzmann magnetohydrodynamics (MHD) physics application, on some of today's most powerful supercomputing platforms. Results compare performance between the vector-based Cray X1, Earth Simulator, and newly-released NEC SX-8, with the commodity-based superscalar platforms of the IBM Power3, IntelItanium2, and AMD Opteron. Overall results show that the SX-8 attains unprecedented aggregate performance across our evaluated applications.

  3. 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.

  4. 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.

  5. 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. PMID:26926169

  6. Simulation of aggregating particles in complex flows by the lattice kinetic Monte Carlo method

    NASA Astrophysics Data System (ADS)

    Flamm, Matthew H.; Sinno, Talid; Diamond, Scott L.

    2011-01-01

    We develop and validate an efficient lattice kinetic Monte Carlo (LKMC) method for simulating particle aggregation in laminar flows with spatially varying shear rate, such as parabolic flow or flows with standing vortices. A contact time model was developed to describe the particle-particle collision efficiency as a function of the local shear rate, G, and approach angle, θ. This model effectively accounts for the hydrodynamic interactions between approaching particles, which is not explicitly considered in the LKMC framework. For imperfect collisions, the derived collision efficiency [\\varepsilon = 1 - int_0^{{π {π /2} {sin θ exp ( { - 2\\cot θ {{Γ _{agg} }/ { Γ _{agg} } G} )} dθ] was found to depend only on Γagg/G, where Γagg is the specified aggregation rate. For aggregating platelets in tube flow, Γ _{agg} = 0.683 s-1 predicts the experimentally measured ɛ across a physiological range (G = 40-1000 s-1) and is consistent with α2bβ3-fibrinogen bond dynamics. Aggregation in parabolic flow resulted in the largest aggregates forming near the wall where shear rate and residence time were maximal, however intermediate regions between the wall and the center exhibited the highest aggregation rate due to depletion of reactants nearest the wall. Then, motivated by stenotic or valvular flows, we employed the LKMC simulation developed here for baffled geometries that exhibit regions of squeezing flow and standing recirculation zones. In these calculations, the largest aggregates were formed within the vortices (maximal residence time), while squeezing flow regions corresponded to zones of highest aggregation rate.

  7. 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.

  8. 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.

  9. Hybrid lattice-Boltzmann and finite-difference simulation of electroosmotic flow in a microchannel

    NASA Astrophysics Data System (ADS)

    Masilamani, Kannan; Ganguly, Suvankar; Feichtinger, Christian; Rüde, Ulrich

    2011-04-01

    A three-dimensional (3D) transient mathematical model is developed to simulate electroosmotic flows (EOFs) in a homogeneous, square cross-section microchannel, with and without considering the effects of axial pressure gradients. The general governing equations for electroosmotic transport are incompressible Navier-Stokes equations for fluid flow and the nonlinear Poisson-Boltzmann (PB) equation for electric potential distribution within the channel. In the present numerical approach, the hydrodynamic equations are solved using a lattice-Boltzmann (LB) algorithm and the PB equation is solved using a finite-difference (FD) method. The hybrid LB-FD numerical scheme is implemented on an iterative framework solving the system of coupled time-dependent partial differential equations subjected to the pertinent boundary conditions. Transient behavior of the EOF and effects due to the variations of different physicochemical parameters on the electroosmotic velocity profile are investigated. Transport characteristics for the case of combined electroosmotic- and pressure-driven microflows are also examined with the present model. For the sake of comparison, the cases of both favorable and adverse pressure gradients are considered. EOF behaviors of the non-Newtonian fluid are studied through implementation of the power-law model in the 3D LB algorithm devised for the fluid flow analysis. Numerical simulations reveal that the rheological characteristic of the fluid changes the EOF pattern to a considerable extent and can have significant consequences in the design of electroosmotically actuated bio-microfluidic systems. To improve the performance of the numerical solver, the proposed algorithm is implemented for parallel computing architectures and the overall parallel performance is found to improve with the number of processors.

  10. 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.

  11. 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.

  12. 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.

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

    PubMed

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

    2016-02-01

    The lattice constants of hydrogenated and deuterated CH4-, CO2-, Xe- (clathrate structure type I) and N2-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 CO2 as compared to methane, CO2-hydrate has the smaller lattice constants at low temperatures, which is ascribed to the larger attractive guest-host interaction of the CO2-water system. (3) The expansivity of CO2-hydrate is larger than for CH4-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 CO2 guest molecules. (4) The cage occupancies of Xe- and CO2-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 CO2- and Xe-hydrates. PMID:26851915

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

    NASA Astrophysics Data System (ADS)

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

    2016-02-01

    The lattice constants of hydrogenated and deuterated CH4-, CO2-, Xe- (clathrate structure type I) and N2-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 CO2 as compared to methane, CO2-hydrate has the smaller lattice constants at low temperatures, which is ascribed to the larger attractive guest-host interaction of the CO2-water system. (3) The expansivity of CO2-hydrate is larger than for CH4-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 CO2 guest molecules. (4) The cage occupancies of Xe- and CO2-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 CO2- and Xe-hydrates.

  15. High-fidelity rapid ground-state loading of an ultracold gas into an optical lattice.

    PubMed

    Masuda, Shumpei; Nakamura, Katsuhiro; del Campo, Adolfo

    2014-08-01

    A protocol is proposed for the rapid coherent loading of a Bose-Einstein condensate into the ground state of an optical lattice, without residual excitation associated with the breakdown of adiabaticity. The driving potential required to assist the rapid loading is derived using the fast-forward technique, and generates the ground state in any desired short time. We propose an experimentally feasible loading scheme using a bichromatic lattice potential, which approximates the fast-forward driving potential with high fidelity. PMID:25148323

  16. 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.

  17. 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.

  18. Ground-state and quenched-state properties of a one-dimensional interacting lattice gas in a random potential

    SciTech Connect

    Fonk, Y.; Hilhorst, H.J.

    1987-12-01

    The authors determine the zero-temperature properties of a one-dimensional lattice gas of particles that interact via a nearest neighbor exclusion potential and are subject to a random external field. The model is a special limiting case of the random field Ising chain. We calculate (1) the energy and density of the ground state as well as the local energy-density correlation and (2) the pair correlation function. The latter calculation gives access to all higher order correlations. The structure factor is shown to be a squared Lorentzian. The authors also compare the ground state to the quenched state obtained by sequentially filling the lowest available energy levels.

  19. Rotonlike Fulde-Ferrell Collective Excitations of an Imbalanced Fermi Gas in a Two-Dimensional Optical Lattice

    SciTech Connect

    Koinov, Zlatko; Mendoza, Rafael; Fortes, Mauricio

    2011-03-11

    We address the question of whether superfluidity can survive in the case of fermion pairing between different species with mismatched Fermi surfaces using as an example a population-imbalanced mixture of {sup 6}Li atomic Fermi gas loaded in a two-dimensional optical lattice at nonzero temperatures. The collective mode is calculated from the Bethe-Salpeter equations in the general random phase approximation assuming a Fulde-Ferrell order parameter. The numerical solution shows that, in addition to low-energy (Goldstone) mode, two rotonlike minima exist, and therefore, the superfluidity can survive in this imbalanced system.

  20. Reentrant Phenomenon in the Quantum Phase Transitions of a Gas of Bosons Trapped in an Optical Lattice

    NASA Astrophysics Data System (ADS)

    Kleinert, H.; Schmidt, S.; Pelster, A.

    2004-10-01

    We calculate the location of the quantum phase transitions of a Bose gas trapped in an optical lattice as a function of effective scattering length aeff and temperature T. Knowledge of recent high-loop results on the shift of the critical temperature at weak couplings is used to locate a nose in the phase diagram above the free Bose-Einstein critical temperature T(0)c, thus predicting the existence of a reentrant transition above T(0)c, where a condensate should form when increasing aeff. At zero temperature, the transition to the normal phase produces the experimentally observed Mott insulator.

  1. Role of quantum fluctuations in the dissipative dynamics of a 1D Bose gas in an optical lattice

    NASA Astrophysics Data System (ADS)

    Rey, Ana Maria; Gea-Banacloche, Julio; Pupillo, Guido; Williams, Carl J.; Clark, Charles W.

    2005-03-01

    We will present a theoretical treatment[1] of the surprisingly large damping observed recently in a experiment done at NIST [2] where the transport properties of a harmonically trapped 1D Bose gas in a periodic (optical lattice) potential were studied by observing small amplitude dipole oscillations. In the absence of the lattice these oscillations are expected to be undamped (generalized Kohn's theorem), however, large damping of the dipole mode was observed in the experiment for very weak optical lattices and very small cloud displacements. We will show that the observed damping can be derived from a model whose main ingredients are (a) a large noncondensate fraction that arises as a direct consequence of the enhanced effective on-site interaction due to the tight transverse confinement, (b) the fact that a non-negligible part of it occupies high-momentum states and is therefore affected by dynamical instabilities, and (c) the interaction of the condensate atoms with the random field created by these noncondensate atoms when their equilibrium state is perturbed. We find good agreement between the model and the experimental results. [1] Julio Gea-Banacloche et al. cond-mat/0410677. [2] C. D. Fertig, K. et al.cond-mat/0410491.

  2. 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. PMID:26931910

  3. 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

    2012-03-15

    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. PMID:22422263

  4. Lattice Boltzmann simulation of water isotope fractionation during ice crystal growth in clouds

    NASA Astrophysics Data System (ADS)

    Lu, Guoping; DePaolo, Donald J.

    2016-05-01

    We describe a lattice Boltzmann (LB) method for simulating water isotope fractionation during diffusion-limited ice crystal growth by vapor deposition from water-oversaturated air. These conditions apply to the growth of snow crystals in clouds where the vapor composition is controlled by the presence of both ice crystals and water droplets. Modeling of water condensation with the LB method has the advantage of allowing concentration fields to evolve based on local conditions so that the controls on grain shapes of the condensed phase can be studied simultaneously with the controls on isotopic composition and growth rate. Water isotope fractionation during snow crystal growth involves kinetic effects due to diffusion of water vapor in air, which requires careful consideration of the boundary conditions at the ice-vapor interface. The boundary condition is relatively simple for water isotopes because the molecular exchange rate for water at the interface is large compared to the crystal growth rate. Our results for the bulk crystal isotopic composition are consistent with simpler models using analytical solutions for radial geometry. However, the model results are sufficiently different for oxygen isotopes that they could affect the interpretation of D-excess values of snow and ice. The extent of vapor oversaturation plays a major role in determining the water isotope fractionation as well as the degree of dendritic growth. Departures from isotopic equilibrium increase at colder temperatures as diffusivity decreases. Dendritic crystals are isotopically heterogeneous. Isotopic variations within individual snow crystals could yield information on the microphysics of ice condensation as well as on the accommodation or sticking coefficient of water associated with vapor deposition. Our results are ultimately a first step in implementing LB models for kinetically controlled condensation or precipitation reactions, but needs to be extended also to cases where the

  5. Fine-Lattice Discretization for Fluid Simulations: Convergence of Critical Parameters.

    NASA Astrophysics Data System (ADS)

    Kim, Young C.

    2005-03-01

    In simulating continuum fluids with long-range interactions, such as plasmas and electrolytes, that undergo phase separation and criticality, it is computationally advantageous to confine the particles to the sites of a lattice of fine spacing, a0, relative to their size, a.^1,2 But, how does the discretization parameter, ζ≡a/a0 (typically,^ 1 >=5) affect the values of the critical temperature and density, etc.? A heuristic argument,^2 essentially exact in d=1 and 2 dimensions, shows that for models with hard-core potentials, both Tc(ζ) and ρc(ζ) converge to their continuum limits as 1/(d+1)/^2 for d<=3 when ζ->∞. However, the behavior of the error for d>=2 (related to a classical problem in number theory) is highly erratic. Exact results for d=1 illuminate the issues and reveal that optimal choices for ζ can improve the rate of convergence by factors of 1/ζ.^2 For d>=2, the convergence of the second virial coefficients to their continuum values exhibit similar erratic behavior which transfers to Tc and ρc. This can be used in to enhance extrapolation to ζ->∞. Data for the hard-core or restricted primitive model electrolyte have thereby been used to establish that (contrary to recent suggestions) the criticality is of Ising-type --- as against classical, XY, etc.1. Y. C. Kim and M. E. Fisher, Phys. Rev. Lett. 92, 185703 (2004).2. S. Moghaddam, Y. C. Kim and M. E. Fisher, J. Phys. Chem. B (2005) [in press].

  6. 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.

  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. PMID:27078453

  8. Lattice rotation caused by wedge indentation of a single crystal: Dislocation dynamics compared to crystal plasticity simulations

    NASA Astrophysics Data System (ADS)

    Zhang, Yunhe; Gao, Yanfei; Nicola, Lucia

    2014-08-01

    A number of recent experimental efforts such as electron back scattering technique and three-dimensional X-ray structural microscopy have revealed the intriguing formation of sectors of lattice rotation fields under indentation. In the case of wedge indentation, the in-plane rotation changes sign from one sector to another. Although the lattice rotation fields can be used to compute the geometrically necessary dislocation (GND) densities, it remains unclear how these sectors can be related to the hardness and therefore to the indentation size effects, i.e., the increase of indentation hardness with the decrease of indentation depth. Crystal plasticity simulations in this work reproduce the experimental findings at large indentation depth. On the contrary, discrete dislocation plasticity can only capture the sectors found experimentally when there is a high obstacle density and large obstacle strength. Obstacle density and strength, however, have little effect on the hardness. In other words, there is no one-to-one correspondence between the lattice rotation patterns and the indentation size effects. The presence of obstacles favors the dislocation arrangements that lead to the experimentally found rotation sectors. Using the similarity solutions of indentation fields and the solution of localized deformation fields near a stationary crack, a simple model is developed that explains the dislocation pattern evolution, its relationship to the lattice misorientations, and more importantly its dependence on obstacles.

  9. Local-states method for the calculation of free energies in Monte Carlo simulations of lattice models

    NASA Astrophysics Data System (ADS)

    Schlijper, A. G.; van Bergen, A. R. D.; Smit, B.

    1990-01-01

    We present and demonstrate an accurate, reliable, and computationally cheap method for the calculation of free energies in Monte Carlo simulations of lattice models. Even in the critical region it yields good results with comparatively short simulation runs. The method combines upper and lower bounds on the thermodynamic limit entropy density to yield not only an accurate estimate of the free energy but a bound on the possible error as well. The method is demonstrated on the two- and three-dimensional Ising models and the three-dimensional, three-states Potts model.

  10. 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.

  11. Optical simulation of three-dimensional x-ray diffraction using two-dimensional lattices and a Fabry-Perot etalon

    NASA Astrophysics Data System (ADS)

    Sommer, W.

    2013-03-01

    The basic experimental setup of a Fabry-Perot etalon between a collimating and a focusing lens is modified by introducing 2D rectangular lattices between the etalon and the collimating lens. Consequently, the irradiance of the interference fringes on a screen in the focal plane of the focusing lens changes and is modified by the diffraction pattern of the 2D lattice. The constructive interference directions resulting from both the etalon and the diffraction by the 2D lattice have to correlate in order to obtain maximum irradiance. Considering this experiment in a didactical context and analysing how a 2D rectangular lattice is seen through the etalon, the investigation provides us with the concept of an optical space containing a row of virtual 2D lattices. Due to the partially reflecting plane surfaces of the etalon, different virtual images of the 2D lattice form a 3D lattice with a tetragonal or orthorhombic structure. As an optical interface, the simple setup with a 2D lattice and an etalon models a 3D lattice. Using a laser, the diffraction pattern of a 2D lattice and etalon can be used to optically simulate 3D x-ray diffraction. The experiments can be included wherever undergraduate or graduate students have to follow up Laue's formulation of x-ray diffraction.

  12. Ionic conductivity in a quantum lattice gas model with three-particle interactions

    NASA Astrophysics Data System (ADS)

    Barry, J. H.; Muttalib, K. A.; Tanaka, T.

    2012-12-01

    A system of mesoscopic ions with dominant three-particle interactions is modeled by a quantum lattice liquid on the planar kagomé lattice. The two-parameter Hamiltonian contains localized attractive triplet interactions as potential energy and nearest neighbor hopping-type terms as kinetic energy. The dynamic ionic conductivity σ(ω) is theoretically investigated for ‘weak hopping’ via a quantum many-body perturbation expansion of the thermal (Matsubara) Green function (current-current correlation). A simple analytic continuation and mapping of the thermal Green function provide the temporal Fourier transform of the physical retarded Green function in the Kubo formula. Substituting pertinent exact solutions for static multi-particle correlations known from previous work, Arrhenius relations are revealed in zeroth-order approximation for the dc ionic conductivity σdc along special trajectories in density-temperature space. The Arrhenius plots directly yield static activation energies along the latter loci. Experimental possibilities relating to σdc are discussed in the presence of equilibrium aggregation. This article is part of ‘Lattice models and integrability’, a special issue of Journal of Physics A: Mathematical and Theoretical in honour of F Y Wu's 80th birthday.

  13. Application of particle and lattice codes to simulation of hydraulic fracturing

    NASA Astrophysics Data System (ADS)

    Damjanac, Branko; Detournay, Christine; Cundall, Peter A.

    2016-04-01

    With the development of unconventional oil and gas reservoirs over the last 15 years, the understanding and capability to model the propagation of hydraulic fractures in inhomogeneous and naturally fractured reservoirs has become very important for the petroleum industry (but also for some other industries like mining and geothermal). Particle-based models provide advantages over other models and solutions for the simulation of fracturing of rock masses that cannot be assumed to be continuous and homogeneous. It has been demonstrated (Potyondy and Cundall Int J Rock Mech Min Sci Geomech Abstr 41:1329-1364, 2004) that particle models based on a simple force criterion for fracture propagation match theoretical solutions and scale effects derived using the principles of linear elastic fracture mechanics (LEFM). The challenge is how to apply these models effectively (i.e., with acceptable models sizes and computer run times) to the coupled hydro-mechanical problems of relevant time and length scales for practical field applications (i.e., reservoir scale and hours of injection time). A formulation of a fully coupled hydro-mechanical particle-based model and its application to the simulation of hydraulic treatment of unconventional reservoirs are presented. Model validation by comparing with available analytical asymptotic solutions (penny-shape crack) and some examples of field application (e.g., interaction with DFN) are also included.

  14. Gas nitriding of high vanadium steels—experiments and simulations

    NASA Astrophysics Data System (ADS)

    Larsson, Henrik; Ågren, John

    2004-09-01

    Four experimental high vanadium alloys were gas nitrided in an ammonia-nitrogen atmosphere. The microstructure and concentration gradients have been investigated by means of several techniques. The nitriding process has been tentatively simulated using the DICTRA software. A precise process simulation does not seem possible at present; the reason for this is discussed. Instead, bounds for the carbon and nitrogen concentration profiles were obtained by applying different simulation conditions.

  15. 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.

  16. 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. PMID:24074102

  17. On moving contact lines simulated by the single-component two-phase lattice-Boltzmann method.

    PubMed

    Huang, J-J; Wu, J

    2016-04-01

    We studied moving contact lines (MCLs) simulated by the single-component two-phase lattice-Boltzmann method (TP-LBM) based on the free-energy theory. In TP-LBM simulations CL moves by evaporation and condensation, and they do not involve an explicit slip length. How the CL motion compares with those by other methods using a slip model is not well understood yet. By comparing the results for a benchmark problem with established analytical solutions, we found an effective slip length proportional to the interface thickness in TP-LBM simulations. Besides, it was found that a recently proposed simple method originally in the framework of LBM for binary fluids can also be applied to TP-LBM to regulate the CL motion, and this method can greatly enhance its capability to simulate realistic two-phase flows with very small slip lengths. PMID:27118536

  18. Lattice Boltzmann simulation of the rise and dissolution of two-dimensional immiscible droplets

    NASA Astrophysics Data System (ADS)

    Chen, Cheng; Zhang, Dongxiao

    2009-10-01

    We used a coupled multiphase lattice Boltzmann (LB) model to simulate the dissolution of immiscible liquid droplets in another liquid during the rising process resulting from buoyancy. It was found that there existed a terminal rise velocity for each droplet, and there was a power law relationship between the Eötvös (Eo) number and the terminal Reynolds (Re) number. Our simulation results were in agreement with the empirical correlation derived for predicting bubble rise. When more than two identical droplets rose simultaneously in a close proximity, the average terminal rise velocity was lower than that of a single droplet with the same size because of the mutual resistant interactions. The droplet trajectories at the noncentral positions were not straight because of the nonzero net horizontal forces acting on the droplets. The Damkohler (Da) and Peclet (Pe) numbers were varied to investigate the coupling between droplet size, flow field, dissolution at the interface, and solute transport. For a given Pe, increasing Da led to a higher dissolution rate. For a given Da, increasing Pe led to a higher dissolution rate. For a large Da and a small Pe, the process near the interface was diffusion limited, and the advective flow relative to the droplet resulting from droplet rise was unable to move the accumulated solute away from the interface quickly. In this case, it was favorable to split the single droplet into as many small ones as possible in order to increase the interface area per unit mass and consequently enhance the whole dissolution process. For a small Da and a large Pe, the process was dissolution limited near the interface. The mass of accumulated solute near the interface was little, so the advective flow at the top side of the droplet was able to clean the solute quickly. In this case it was favorable to keep the droplet as a single one in order to obtain a high rise velocity and consequently enhance the whole dissolution process. By studying the

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

    NASA Astrophysics Data System (ADS)

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

    2012-06-01

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

  20. 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.

  1. 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

  2. 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.

  3. A highly optimized vectorized code for Monte Carlo simulations of Su(3) lattice gauge theories

    NASA Astrophysics Data System (ADS)

    Barkai, D.; Moriarty, K. J. M.; Rebbi, C.

    1984-04-01

    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 μs/link for 8 hits per iteration (40.9 μs for 10 hits) or 101.5 MFLOPS.

  4. Microbranching in mode-I fracture using large-scale simulations of amorphous and perturbed-lattice models

    NASA Astrophysics Data System (ADS)

    Heizler, Shay I.; Kessler, David A.

    2015-07-01

    We study the high-velocity regime mode-I fracture instability wherein small microbranches start to appear near the main crack, using large-scale simulations. Some of the features of those microbranches have been reproduced qualitatively in smaller-scale studies [using O (104) atoms] on both a model of an amorphous material (via the continuous random network model) and using perturbed-lattice models. In this study, larger-scale simulations [ O (106) atoms] were performed using multithreading computing on a GPU device, in order to achieve more physically realistic results. First, we find that the microbranching pattern appears to be converging with the lattice width. Second, the simulations reproduce the growth of the size of a microbranch as a function of the crack velocity, as well as the increase of the amplitude of the derivative of the electrical-resistance root-mean square with respect to the time as a function of the crack velocity. In addition, the simulations yield the correct branching angle of the microbranches, and the power law exponent governing the shape of the microbranches seems to be lower than unity, so that the side cracks turn over in the direction of propagation of the main crack as seen in experiment.

  5. Microbranching in mode-I fracture using large-scale simulations of amorphous and perturbed-lattice models.

    PubMed

    Heizler, Shay I; Kessler, David A

    2015-07-01

    We study the high-velocity regime mode-I fracture instability wherein small microbranches start to appear near the main crack, using large-scale simulations. Some of the features of those microbranches have been reproduced qualitatively in smaller-scale studies [using O(10(4)) atoms] on both a model of an amorphous material (via the continuous random network model) and using perturbed-lattice models. In this study, larger-scale simulations [O(10(6)) atoms] were performed using multithreading computing on a GPU device, in order to achieve more physically realistic results. First, we find that the microbranching pattern appears to be converging with the lattice width. Second, the simulations reproduce the growth of the size of a microbranch as a function of the crack velocity, as well as the increase of the amplitude of the derivative of the electrical-resistance root-mean square with respect to the time as a function of the crack velocity. In addition, the simulations yield the correct branching angle of the microbranches, and the power law exponent governing the shape of the microbranches seems to be lower than unity, so that the side cracks turn over in the direction of propagation of the main crack as seen in experiment. PMID:26274182

  6. 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.

  7. 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.

  8. Simulation of two-phase fluid mixture flow in rectangular two-inlet cavity using lattice Boltzmann method

    NASA Astrophysics Data System (ADS)

    Qiu, Ruofan; Wang, Anlin; Gong, Qiwei; Jiang, Tao

    2014-12-01

    In this paper, two-phase fluid mixture flow in rectangular two-inlet cavity is studied using lattice Boltzmann method (LBM). To simulate two-phase fluids with large viscosity difference, the pseudo-potential model is improved. The improved model is verified for surface tension through Laplace's law and shown much better performance in simulating fluids with large viscosity difference than pseudo-potential model. The multiple-relaxation-time (MRT) scheme is used to enhance numerical stability. Then the two-phase fluid mixture flow with same and different viscosity in two-inlet cavity is simulated by present lattice Boltzmann (LB) model, pseudo-potential LB model and volume-of-fluid (VOF) method, respectively. The comparison of these numerical results shows that LB model is more suitable for such kind of flow than VOF method, since it can reflect repulsive forces and transitional region of two-phase fluids in dynamic process. Moreover, it also shows that present LB model has better dynamic stability than pseudo-potential model. Furthermore, simulations of the two-phase fluid mixture flow with different fluid viscosities, inlet velocities, inlet heights and outlet positions using present LB model are presented, exhibiting their effect to contact area of fluids.

  9. Boundary condition for lattice Boltzmann modeling of microscale gas flows with curved walls in the slip regime.

    PubMed

    Tao, Shi; Guo, Zhaoli

    2015-04-01

    The lattice Boltzmann method (LBM) has been widely used to simulate microgaseous flows in recent years. However, it is still a challenging task for LBM to model that kind of microscale flow involving complex geometries, owing to the use of uniform Cartesian lattices in space. In this work, a boundary condition for microflows in the slip regime is developed for LBM in which the shape of a solid wall is well considered. The proposed treatment is a combination of the Maxwellian diffuse reflection scheme and the simple bounce-back method. A portion of each part is determined by the relative position between the boundary node and curved walls, which is the key point that distinguishes this method from some previous schemes where the smooth curved surface was assumed to be zigzag lines. The present curved boundary condition is implemented with the multiple-relaxation-times model and verified for several established cases, including the plane microchannel flow (aligned and inclined), microcylindrical Couette flow, and the flow over an inclined microscale airfoil. The numerical results agree well with those predicted by the direct simulation Monte Carlo method. PMID:25974610

  10. Boundary condition for lattice Boltzmann modeling of microscale gas flows with curved walls in the slip regime

    NASA Astrophysics Data System (ADS)

    Tao, Shi; Guo, Zhaoli

    2015-04-01

    The lattice Boltzmann method (LBM) has been widely used to simulate microgaseous flows in recent years. However, it is still a challenging task for LBM to model that kind of microscale flow involving complex geometries, owing to the use of uniform Cartesian lattices in space. In this work, a boundary condition for microflows in the slip regime is developed for LBM in which the shape of a solid wall is well considered. The proposed treatment is a combination of the Maxwellian diffuse reflection scheme and the simple bounce-back method. A portion of each part is determined by the relative position between the boundary node and curved walls, which is the key point that distinguishes this method from some previous schemes where the smooth curved surface was assumed to be zigzag lines. The present curved boundary condition is implemented with the multiple-relaxation-times model and verified for several established cases, including the plane microchannel flow (aligned and inclined), microcylindrical Couette flow, and the flow over an inclined microscale airfoil. The numerical results agree well with those predicted by the direct simulation Monte Carlo method.

  11. Superfluid fermi gas in optical lattices: self-trapping, stable, moving solitons and breathers.

    PubMed

    Xue, Ju-Kui; Zhang, Ai-Xia

    2008-10-31

    We predict the existence of self-trapping, stable, moving solitons and breathers of Fermi wave packets along the Bose-Einstein condensation (BEC)-BCS crossover in one dimension (1D), 2D, and 3D optical lattices. The dynamical phase diagrams for self-trapping, solitons, and breathers of the Fermi matter waves along the BEC-BCS crossover are presented analytically and verified numerically by directly solving a discrete nonlinear Schrödinger equation. We find that the phase diagrams vary greatly along the BEC-BCS crossover; the dynamics of Fermi wave packet are different from that of Bose wave packet. PMID:18999797

  12. Lattice Boltzmann Simulation of Water Isotope Fractionation During Growth of Ice Crystals in Clouds

    NASA Astrophysics Data System (ADS)

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

    2006-12-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2007-12-01

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

  14. 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. PMID:25353924

  15. Reassessing the single relaxation time Lattice Boltzmann method for the simulation of Darcy’s flows

    NASA Astrophysics Data System (ADS)

    Prestininzi, Pietro; Montessori, Andrea; La Rocca, Michele; Succi, Sauro

    2016-09-01

    It is shown that the single relaxation time (SRT) version of the Lattice Boltzmann (LB) equation permits to compute the permeability of Darcy’s flows in porous media within a few percent accuracy. This stands in contrast with previous claims of inaccuracy, which we relate to the lack of recognition of the physical dependence of the permeability on the Knudsen number.

  16. 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.

  17. Simulation of gas particle flow in a HVOF torch

    SciTech Connect

    Chang, C.H.; Moore, R.L.

    1995-12-31

    A transient two-dimensional numerical simulation of Inconel spraying in an HVOF torch barrel has been performed. The gas flow is treated as a continuum multicomponent chemically reacting flow, while particles are modeled using a stochastic particle spray model, fully coupled to the gas flow. The calculated results agree well with experimental data, and show important statistical aspects of particle flow in the torch.

  18. New approach in direct-simulation of gas mixtures

    NASA Technical Reports Server (NTRS)

    Chung, Chan-Hong; De Witt, Kenneth J.; Jeng, Duen-Ren

    1991-01-01

    Results are reported for an investigation of a new direct-simulation Monte Carlo method by which energy transfer and chemical reactions are calculated. The new method, which reduces to the variable cross-section hard sphere model as a special case, allows different viscosity-temperature exponents for each species in a gas mixture when combined with a modified Larsen-Borgnakke phenomenological model. This removes the most serious limitation of the usefulness of the model for engineering simulations. The necessary kinetic theory for the application of the new method to mixtures of monatomic or polyatomic gases is presented, including gas mixtures involving chemical reactions. Calculations are made for the relaxation of a diatomic gas mixture, a plane shock wave in a gas mixture, and a chemically reacting gas flow along the stagnation streamline in front of a hypersonic vehicle. Calculated results show that the introduction of different molecular interactions for each species in a gas mixture produces significant differences in comparison with a common molecular interaction for all species in the mixture. This effect should not be neglected for accurate DSMC simulations in an engineering context.

  19. Gas adsorption and accumulation on hydrophobic surfaces: Molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Luo, Qing-Qun; Yang, Jie-Ming

    2015-09-01

    Molecular dynamics simulations show that the gas dissolved in water can be adsorbed at a hydrophobic interface and accumulates thereon. Initially, a water depletion layer appears on the hydrophobic interface. Gas molecules then enter the depletion layer and form a high-density gas-enriched layer. Finally, the gas-enriched layer accumulates to form a nanobubble. The radian of the nanobubble increases with time until equilibrium is reached. The equilibrium state arises through a Brenner-Lohse dynamic equilibrium mechanism, whereby the diffusive outflux is compensated by an influx near the contact line. Additionally, supersaturated gas also accumulates unsteadily in bulk water, since it can diffuse back into the water and is gradually adsorbed by a solid substrate. Project supported by the National Natural Science Foundation of China (Grant No. 21376161).

  20. 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