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Sample records for full-qcd lattice simulations

  1. 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

  2. The {Lambda}(1405) in Full QCD

    SciTech Connect

    Menadue, Benjamin J.; Kamleh, Waseem; Leinweber, Derek B.; Mahbub, M. Selim

    2011-12-14

    At 1405.1 MeV, the lowest-lying negative-parity state of the {Lambda} baryon lies surprising low. Indeed, this is lower than the lowest negative-parity state of the nucleon, even though the {Lambda}(1405) possesses a valence strange quark. However, previous Lattice QCD studies have been unable to identify such a low-lying state. Using the PACS-CS (2+1)-flavour full-QCD ensembles, available through the ILDG, we utilise a variational analysis with source and sink smearing to isolate this elusive state. We find three low-lying odd-parity states, and for the first time reproduce the correct level ordering with respect to the nearby scattering thresholds.

  3. Full QCD in external chromomagnetic field

    NASA Astrophysics Data System (ADS)

    Cosmai, Leonardo

    2006-12-01

    We investigate the deconfining phase transition in full QCD with two flavors of staggered fermions in presence of a constant abelian chromomagnetic field. We find that the deconfinement tempera- ture decreases and eventually goes to zero by increasing the strength of the chromomagnetic field. Moreover our results suggest that the chiral transition coincides with the deconfinement transition and therefore even the chiral critical temperature depends on the applied chromomagnetic field. We also find that the chiral condensate increases with the strength of the chromomagnetic field.

  4. Full QCD calculation of neutron electric dipole moment with the external electric field method

    SciTech Connect

    Shintani, E.; Aoki, S.; Kuramashi, Y.

    2008-07-01

    We have calculated the neutron electric dipole moment (EDM) in the presence of the CP violating {theta} term in lattice QCD with two-flavor dynamical clover quarks, using the external electric field method. Accumulating a large number of statistics by the averages over 16 different source points and over forward and backward nucleon propagators, we have obtained nonzero signals of neutron and proton EDM beyond 1 standard deviation at each quark mass in full QCD. We have investigated the quark mass dependence of nucleon EDM in full QCD, and have found that nucleon EDM in full QCD does not decrease toward the chiral limit, as opposed to the theoretical expectation. We briefly discuss possible reasons for this behavior.

  5. 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.

  6. 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

  7. 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.

  8. 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.

  9. 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.

  10. 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

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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)

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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).

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. Charmed spectroscopy from a nonperturbatively determined relativistic heavy quark action in full QCD

    SciTech Connect

    Huey-Wen Lin

    2006-07-28

    We present a preliminary calculation of the charmed meson spectrum using the 2+1 flavor domain wall fermion lattice configurations currently being generated by the RBC and UKQCD collaborations. The calculation is performed using the 3-parameter, relativistic heavy quark action with nonperturbatively determined coefficients. We will also demonstrate a step-scaling procedure for determining these coefficients nonperturbatively using a series of quenched, gauge field ensembles generated for three different lattice spacings.

  8. 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.

  9. 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.

  10. 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

  11. 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.

  12. 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.

  13. A study of the N to Delta transition form factors in full QCD

    SciTech Connect

    Constantia Alexandrou; Robert Edwards; Giannis Koutsou; Theodoros Leontiou; Hartmut Neff; John W. Negele; Wolfram Schroers; Antonios Tsapalis

    2005-07-01

    The N to Delta transition form factors GM1, GE2 and GC2 are evaluated using dynamical MILC configurations and valence domain wall fermions at three values of quark mass corresponding to pion mass 606 MeV, 502 MeV and 364 MeV on lattices of spatial size 20{sup 3} and 28{sup 3}. The unquenched results are compared to those obtained at similar pion mass in the quenched theory.

  14. 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.

  15. 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.

  16. 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

  17. 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.

  18. 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.

  19. fK /f{pi} in Full QCD with Domain Wall Valence Quarks

    SciTech Connect

    Silas Beane; Paulo Bedaque; Konstantinos Orginos; Martin Savage

    2007-05-01

    We compute the ratio of pseudoscalar decay constants f{sub K}/f{sub {pi}} using domain-wall valence quarks and rooted improved Kogut-Susskind sea quarks. By employing continuum chiral perturbation theory, we extract the Gasser-Leutwyler low-energy constant L{sub 5}, and extrapolate f{sub K}/f{sub {pi}} to the physical point. We find: f{sub K}/f{sub {pi}} = 1.218 {+-} 0.002{sub -0.024}{sup +0.011} where the first error is statistical and the second error is an estimate of the systematic due to chiral extrapolation and fitting procedures. This value agrees within the uncertainties with the determination by the MILC collaboration, calculated using Kogut-Susskind valence quarks, indicating that systematic errors arising from the choice of lattice valence quark are small.

  20. 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

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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

  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. 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.

  9. 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.

  10. 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.

  11. 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

  12. 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

  13. 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

  14. 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

  15. 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

  16. 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.

  17. 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.

  18. 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

  19. 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).

  20. Lattice Boltzmann Method for Spacecraft Propellant Slosh Simulation

    NASA Technical Reports Server (NTRS)

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

    2015-01-01

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

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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

  11. 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.

  12. 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.

  13. 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

  14. 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.

  15. 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

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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

  3. 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.

  4. Better than $l/Mflops sustained: a scalable PC-based parallel computer for lattice QCD

    NASA Astrophysics Data System (ADS)

    Fodor, Zoltán; Katz, Sándor D.; Papp, Gábor

    2003-05-01

    We study the feasibility of a PC-based parallel computer for medium to large scale lattice QCD simulations. The Eötvös Univ., Inst. Theor. Phys. cluster consists of 137 Intel P4-1.7GHz nodes with 512 MB RDRAM. The 32-bit, single precision sustained performance for dynamical QCD without communication is 1510 Mflops/node with Wilson and 970 Mflops/node with staggered fermions. This gives a total performance of 208 Gflops for Wilson and 133 Gflops for staggered QCD, respectively (for 64-bit applications the performance is approximately halved). The novel feature of our system is its communication architecture. In order to have a scalable, cost-effective machine we use Gigabit Ethernet cards for nearest-neighbor communications in a two-dimensional mesh. This type of communication is cost effective (only 30% of the hardware costs is spent on the communication). According to our benchmark measurements this type of communication results in around 40% communication time fraction for lattices upto 48 3·96 in full QCD simulations. The price/sustained-performance ratio for full QCD is better than l/Mflops for Wilson (and around 1.5/Mflops for staggered) quarks for practically any lattice size, which can fit in our parallel computer. The communication software is freely available upon request for non-profit organizations.

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  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. 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.

  11. 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.

  12. 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)

  13. 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.

  14. 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.

  15. QCD at nonzero chemical potential: Recent progress on the lattice

    NASA Astrophysics Data System (ADS)

    Aarts, Gert; Attanasio, Felipe; Jäger, Benjamin; Seiler, Erhard; Sexty, Dénes; Stamatescu, Ion-Olimpiu

    2016-01-01

    We summarise recent progress in simulating QCD at nonzero baryon density using complex Langevin dynamics. After a brief outline of the main idea, we discuss gauge cooling as a means to control the evolution. Subsequently we present a status report for heavy dense QCD and its phase structure, full QCD with staggered quarks, and full QCD with Wilson quarks, both directly and using the hopping parameter expansion to all orders.

  16. 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.

  17. 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

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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

  15. 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

  16. 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.

  17. 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.

  18. 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

  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. 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.

  3. 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

  4. 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

  5. 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.

  6. 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.

  7. 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.

  8. 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

  9. 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.

  10. 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.

  11. 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

  12. 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

  13. 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

  14. 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

  15. 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.

  16. 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.

  17. 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}.

  18. 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

  19. 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.

  20. 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

  1. 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.

  2. 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.

  3. 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.

  4. 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

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  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. 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.

  17. 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

  18. 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.

  19. 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

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. 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

  14. 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.

  15. 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.

  16. 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.

  17. 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

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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

  7. 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

  8. 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.

  9. 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.

  10. 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

  11. 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.

  12. 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.

  13. 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

  14. 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.

  15. 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

  16. 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.

  17. 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.

  18. 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

  19. 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

  20. 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.

  1. 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.

  2. 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

  3. 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

  4. Excited and exotic charmonium spectroscopy from lattice QCD

    SciTech Connect

    Liu, L; Peardon, M J; Ryan, S M; Thomas, C; Vilaseca, P; Dudek, J; Edwards, R; Joo, B; Richards, D G

    2012-12-01

    We study the charmonium spectrum in full QCD on anisotropic lattices generated by Hadron Spectrum Collaboration. We adopt a large basis of interpolating operators to extract the excited charmonium states using the variational method. A detailed spectrum of excited charmonium mesons in many J{sup PC} channels is obtained. Some exotic hybrid states ( with J{sup PC} = 0{sup +-} , 1{sup -+} , 2{sup +-}) are also studied

  5. 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

  6. 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.

  7. 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

  8. 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.

  9. 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.

  10. 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.

  11. 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

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. 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

  17. 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

  18. 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.

  19. 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.

  20. 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.

  1. 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

  2. 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

  3. 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.

  4. 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.

  5. 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.

  6. 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

  7. 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.

  8. 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

  9. 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

  10. 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.

  11. 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

  12. 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

  13. 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

  14. 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.

  15. 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.

  16. 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

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. 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

  2. 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.

  3. 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

  4. 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.

  5. 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).

  6. 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.

  7. 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.

  8. 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.

  9. 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

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  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. Nucleon Structure from Dynamical Lattice QCD

    SciTech Connect

    Huey-Wen Lin

    2007-06-01

    We present lattice QCD numerical calculations of hadronic structure functions and form factors from full-QCD lattices, with a chirally symmetric fermion action, domain-wall fermions, for the sea and valence quarks. The lattice spacing is about 0.12 fm with physical volume approximately (2 fm)3 for RBC 2-flavor ensembles and (3 fm)3 for RBC/UKQCD 2+1-flavor dynamical ones. The lightest sea quark mass is about 1/2 the strange quark mass for the former ensembles and 1/4 for the latter ones. Our calculations include: isovector vector- and axial-charge form factors and the first few moments of the polarized and unpolarized structure functions of the nucleon. Nonperturbative renormalization in RI/MOM scheme is applied.

  18. Nucleon Structure from Dynamical Lattice QCD

    SciTech Connect

    Lin, H.-W.

    2007-06-13

    We present lattice QCD numerical calculations of hadronic structure functions and form factors from full-QCD lattices, with a chirally symmetric fermion action, domain-wall fermions, for the sea and valence quarks. The lattice spacing is about 0.12 fm with physical volume approximately (2 fm)3 for RBC 2-flavor ensembles and (3 fm)3 for RBC/UKQCD 2+1-flavor dynamical ones. The lightest sea quark mass is about 1/2 the strange quark mass for the former ensembles and 1/4 for the latter ones. Our calculations include: isovector vector- and axial-charge form factors and the first few moments of the polarized and unpolarized structure functions of the nucleon. Nonperturbative renormalization in RI/MOM scheme is applied.

  19. 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

  20. 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.

  1. 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].

  2. 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.

  3. 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

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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

  10. 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

  11. 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

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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

  18. 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.

  19. 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.

  20. 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.

  1. 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

  2. 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

  3. 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

  4. 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.

  5. 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.

  6. LATTICE QCD AT FINITE TEMPERATURE AND DENSITY.

    SciTech Connect

    BLUM,T.; CREUTZ,M.; PETRECZKY,P.

    2004-02-24

    With the operation of the RHIC heavy ion program, the theoretical understanding of QCD at finite temperature and density has become increasingly important. Though QCD at finite temperature has been extensively studied using lattice Monte-Carlo simulations over the past twenty years, most physical questions relevant for RHIC (and future) heavy ion experiments remain open. In lattice QCD at finite temperature and density there have been at least two major advances in recent years. First, for the first time calculations of real time quantities, like meson spectral functions have become available. Second, the lattice study of the QCD phase diagram and equation of state have been extended to finite baryon density by several groups. Both issues were extensively discussed in the course of the workshop. A real highlight was the study of the QCD phase diagram in (T, {mu})-plane by Z. Fodor and S. Katz and the determination of the critical end-point for the physical value of the pion mass. This was the first time such lattice calculations at, the physical pion mass have been performed. Results by Z Fodor and S. Katz were obtained using a multi-parameter re-weighting method. Other determinations of the critical end point were also presented, in particular using a Taylor expansion around {mu} = 0 (Bielefeld group, Ejiri et al.) and using analytic continuation from imaginary chemical potential (Ph. de Forcrand and O. Philipsen). The result based on Taylor expansion agrees within errors with the new prediction of Z. Fodor and S. Katz, while methods based on analytic continuation still predict a higher value for the critical baryon density. Most of the thermodynamics studies in full QCD (including those presented at this workshop) have been performed using quite coarse lattices, a = 0.2-0.3 fm. Therefore one may worry about cutoff effects in different thermodynamic quantities, like the transition temperature T{sub tr}. At the workshop U. Heller presented a study of the transition

  7. 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.

  8. 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.

  9. Lattice Boltzmann simulations of the permeability and capillary adsorption of cement model microstructures

    SciTech Connect

    Zalzale, M.; McDonald, P.J.

    2012-12-15

    The lattice Boltzmann method is used to investigate the permeability of microstructures of cement pastes generated using the numerical models CEMHYD3D (Bentz, 1997) and {mu}IC (Bishnoi and Scrivener, 2009). Results are reported as a function of paste water-to-cement ratio and degree of hydration. The permeability decreases with increasing hydration and decreasing water-to-cement ratio in agreement with experiment. However the permeability is larger than the experimental data recorded using beam bending methods (Vichit-Vadakan and Scherer, 2002). Notwithstanding, the lattice Boltzmann results compare favourably with alternate numerical methods of permeability calculation for cement model microstructures. In addition, we show early results for the liquid/vapour capillary adsorption and desorption isotherms in the same model {mu}IC structures. The broad features of the experimental capillary porosity isotherm are reproduced, although further work is required to adequately parameterise the model.

  10. Measuring topological charge in monte carlo simulation of SU( N) lattice gauge theories

    NASA Astrophysics Data System (ADS)

    Moriarty, K. J. M.; Teper, M.

    1986-09-01

    We describe a numerical method for measuring topological charge in SU( N) lattice gauge theories, and we outline the implementation of this method on a CDC CYBER 205. We estimate the CPU requirements of a usefully accurate calculation of the low and high temperature properties of the SU(3) topological susceptibility, Xt , which controls the mass splitting between the η particle and the pseudoscalar octet of Goldstone bosons.

  11. Lattice QCD simulations on big cats, sea monsters and clock towers

    NASA Astrophysics Data System (ADS)

    Joó, Bálint; USQCD Collaboration; Hadron Spectrum Collaboration

    2009-07-01

    We present details of lattice QCD computations we are performing on the Cray XT series of computers, from BigBen - an XT3 hosted at the Pittsburgh Supercomputing Center (PSC) - through Jaguar (XT4) and Kraken (XT5) - which are hosted at the National Center for Computational Science (NCCS) and the National Institute of Computational Science (NICS), respectively, at Oak Ridge National Laboratory (ORNL). We discuss algorithmic tuning to make the computation more efficient and present some recent results.

  12. Multiphase fluid simulations through porous rock using Shan-Chen type lattice Boltzmann method

    NASA Astrophysics Data System (ADS)

    Qohar, Ulin Nuha Abdul; Latief, Fourier Dzar Eljabbar; Fauzi, Umar

    2015-09-01

    Fluid flow with multiphase components is one of the daily problems that interesting to learn and widely used in various fields, one of them in rock physics. Euler approach and Lagrange approach, the two models are applied to study the fluid flow, which often known as the microscopic and macroscopic approaches. Lattice Boltzmann Method combines the advantages and appropriate of both approaches, that is used as a more efficient model approach, also known as mesoscopic. The LB method has been used to model the two-phase fluid flow with different viscosities using the Shan-Chen model, this model explain the interaction between two different fluid phases. Validated numerical models compiled using two ways, namely analytical models and physical models. Based on this research, numerical models are designed to meet the analytical model with an error on the lattice at the edge of the lattice. When compared with physical models, numerical models have qualitatively suitability. Based on the results of the validation of numerical models, modeling is done to the image of porous rock which gives the results of multiphase fluid flow profile inside the pore. Moreover, the results obtained indicate that there are effective pores that fluid can not be drained.

  13. 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.

  14. Simulation of Sound Waves Using the Lattice Boltzmann Method for Fluid Flow: Benchmark Cases for Outdoor Sound Propagation

    PubMed Central

    Salomons, Erik M.; Lohman, Walter J. A.; Zhou, Han

    2016-01-01

    Propagation of sound waves in air can be considered as a special case of fluid dynamics. Consequently, the lattice Boltzmann method (LBM) for fluid flow can be used for simulating sound propagation. In this article application of the LBM to sound propagation is illustrated for various cases: free-field propagation, propagation over porous and non-porous ground, propagation over a noise barrier, and propagation in an atmosphere with wind. LBM results are compared with solutions of the equations of acoustics. It is found that the LBM works well for sound waves, but dissipation of sound waves with the LBM is generally much larger than real dissipation of sound waves in air. To circumvent this problem it is proposed here to use the LBM for assessing the excess sound level, i.e. the difference between the sound level and the free-field sound level. The effect of dissipation on the excess sound level is much smaller than the effect on the sound level, so the LBM can be used to estimate the excess sound level for a non-dissipative atmosphere, which is a useful quantity in atmospheric acoustics. To reduce dissipation in an LBM simulation two approaches are considered: i) reduction of the kinematic viscosity and ii) reduction of the lattice spacing. PMID:26789631

  15. Simulation of Sound Waves Using the Lattice Boltzmann Method for Fluid Flow: Benchmark Cases for Outdoor Sound Propagation.

    PubMed

    Salomons, Erik M; Lohman, Walter J A; Zhou, Han

    2016-01-01

    Propagation of sound waves in air can be considered as a special case of fluid dynamics. Consequently, the lattice Boltzmann method (LBM) for fluid flow can be used for simulating sound propagation. In this article application of the LBM to sound propagation is illustrated for various cases: free-field propagation, propagation over porous and non-porous ground, propagation over a noise barrier, and propagation in an atmosphere with wind. LBM results are compared with solutions of the equations of acoustics. It is found that the LBM works well for sound waves, but dissipation of sound waves with the LBM is generally much larger than real dissipation of sound waves in air. To circumvent this problem it is proposed here to use the LBM for assessing the excess sound level, i.e. the difference between the sound level and the free-field sound level. The effect of dissipation on the excess sound level is much smaller than the effect on the sound level, so the LBM can be used to estimate the excess sound level for a non-dissipative atmosphere, which is a useful quantity in atmospheric acoustics. To reduce dissipation in an LBM simulation two approaches are considered: i) reduction of the kinematic viscosity and ii) reduction of the lattice spacing. PMID:26789631

  16. Lattice Boltzmann simulation of self-driven bubble transport in a micro-channel with a virtual check valve

    NASA Astrophysics Data System (ADS)

    Chen, Rou; Diao, Wei; Cheng, Yongguang; Zhu, Likun; Yu, Huidan (Whitney)

    2014-11-01

    An innovative self-circulation, self-regulation mechanism has recently been proposed to experimentally generate gaseous species from liquid reactants with little or zero parasitic power consumption. When a bubble grows at a location close to a virtual check valve, expansion of the left meniscus of the bubble is hindered due to its capability to provide a higher capillary pressure than the right meniscus does. We perform numerical simulation of bubble transport in a channel with a virtual check valve using lattice Boltzmann method to provide benchmarks for the experiments. A stable discretized lattice Boltzmann equation is employed to simulate incompressible bubble-liquid flows with density ratio above 1000. Polynomial wall free energy boundary condition is introduced and examined for static cases with a bubble sitting on solid surfaces for a triple contact among bubble, liquid, and solid surface. In this work, we focus on the effects of channel ratio between with and without check valve on the dynamics of bubble-driven liquid circulation. This work is supported by NSF Collabrotive Research (1264739).

  17. Lattice Boltzmann simulation of solute transport in heterogeneous porous media with conduits to estimate macroscopic continuous time random walk model parameters

    SciTech Connect

    Anwar, S.; Cortis, A.; Sukop, M.

    2008-10-20

    Lattice Boltzmann models simulate solute transport in porous media traversed by conduits. Resulting solute breakthrough curves are fitted with Continuous Time Random Walk models. Porous media are simulated by damping flow inertia and, when the damping is large enough, a Darcy's Law solution instead of the Navier-Stokes solution normally provided by the lattice Boltzmann model is obtained. Anisotropic dispersion is incorporated using a direction-dependent relaxation time. Our particular interest is to simulate transport processes outside the applicability of the standard Advection-Dispersion Equation (ADE) including eddy mixing in conduits. The ADE fails to adequately fit any of these breakthrough curves.

  18. Population-based local search for protein folding simulation in the MJ energy model and cubic lattices.

    PubMed

    Kapsokalivas, L; Gan, X; Albrecht, A A; Steinhöfel, K

    2009-08-01

    We present experimental results on benchmark problems in 3D cubic lattice structures with the Miyazawa-Jernigan energy function for two local search procedures that utilise the pull-move set: (i) population-based local search (PLS) that traverses the energy landscape with greedy steps towards (potential) local minima followed by upward steps up to a certain level of the objective function; (ii) simulated annealing with a logarithmic cooling schedule (LSA). The parameter settings for PLS are derived from short LSA-runs executed in pre-processing and the procedure utilises tabu lists generated for each member of the population. In terms of the total number of energy function evaluations both methods perform equally well, however, PLS has the potential of being parallelised with an expected speed-up in the region of the population size. Furthermore, both methods require a significant smaller number of function evaluations when compared to Monte Carlo simulations with kink-jump moves. PMID:19647489

  19. CLASSICAL AREAS OF PHENOMENOLOGY: Lattice Boltzmann simulation of behaviour of particles moving in blood vessels under the rolling massage

    NASA Astrophysics Data System (ADS)

    Yi, Hou-Hui; Yang, Xiao-Feng; Wang, Cai-Feng; Li, Hua-Bing

    2009-07-01

    The rolling massage is one of the most important manipulations in Chinese massage, which is expected to eliminate many diseases. Here, the effect of the rolling massage on a pair of particles moving in blood vessels under rolling massage manipulation is studied by the lattice Boltzmann simulation. The simulated results show that the motion of each particle is considerably modified by the rolling massage, and it depends on the relative rolling velocity, the rolling depth, and the distance between particle position and rolling position. Both particles' translational average velocities increase almost linearly as the rolling velocity increases, and obey the same law. The increment of the average relative angular velocity for the leading particle is smaller than that of the trailing one. The result is helpful for understanding the mechanism of the massage and to further develop the rolling techniques.

  20. Pore-scale simulation of liquid CO2 displacement of water using a two-phase lattice Boltzmann model

    SciTech Connect

    Liu, Haihu; Valocchi, Albert J.; Werth, Charles J.; Kang, Oinjun; Oostrom, Martinus

    2014-11-01

    A lattice Boltzmann color-fluid model, which was recently proposed by Liu et al. [H. Liu, A.J. Valocchi, and Q. Kang. Three-dimensional lattice Boltzmann model for immiscible two-phase flow simulations. Phys. Rev. E, 85:046309, 2012.] based on a concept of continuum surface force, is improved to simulate immiscible two-phase flows in porous media. The new improvements allow the model to account for different kinematic viscosities of both fluids and to model fluid-solid interactions. The capability and accuracy of this model is first validated by two benchmark tests: a layered two-phase flow with a viscosity ratio, and a dynamic capillary intrusion. This model is then used to simulate liquid CO2 (LCO2) displacing water in a dual-permeability pore network. The extent and behavior of LCO2 preferential flow (i.e., fingering) is found to depend on the capillary number (Ca), and three different displacement patterns observed in previous micromodel experiments are reproduced. The predicted variation of LCO2 saturation with Ca, as well as variation of specific interfacial length with LCO2 saturation, are both in good agreement with the experimental observations. To understand the effect of heterogeneity on pore-scale displacement, we also simulate LCO2 displacing water in a randomly heterogeneous pore network, which has the same size and porosity as the dual-permeability pore network. In comparison to the dual-permeability case, the transition from capillary fingering to viscous fingering occurs at a higher Ca, and LCO2 saturation is higher at low Ca but lower at high Ca. In either pore network, the LCO2-water specific interfacial length is found to obey a power-law dependence on LCO2 saturation.

  1. Numerical simulation of two- and three-dimensional two-phase fluid motion by lattice Boltzmann method

    NASA Astrophysics Data System (ADS)

    Takada, Naoki; Misawa, Masaki; Tomiyama, Akio; Fujiwara, Shinya

    2000-07-01

    This study describes the numerical simulations of two-phase fluid motions under gravity by the lattice Boltzmann method (LBM), in which the fluid motions result from collision and translation of mesoscopic particles and the interface interaction in multiphase fluids can be reproduced in a self-organizing way. Our aims are to examine the applicability of LBM to the numerical analysis of bubble motions in comparison with the two-dimensional results by the Volume Of Fluid (VOF) method based on the Navier-Stokes and the liquid-volume convective equations, and to develop the three-dimensional binary fluids model, consisting of two sets of distribution functions to represent the total fluid density and the density difference, which introduces the repulsive interaction consistent with a free energy function between fluid particles. We included the buoyancy terms due to the density difference between two phases in the lattice Boltzmann equations, and simulated the motions of single bubble and two bubbles rising in a duct, calculating the surface tension from the Laplace's law represented by the non-dimensional numbers, Eotvos and Morton numbers. In the two-dimensional simulations, the results by LBM agree with those by the VOF method. The three-dimensional simulation of two bubble interaction shows that the upper bubble takes a shape of skirt as the lower bubble approaches due to the wake formation, and they coalesce into a single bubble eventually. These results prove the validity of the buoyancy model proposed here and the applicability of LBM to the quantitative numerical analysis of two-phase fluid motions.

  2. A lattice Boltzmann model with an amending function for simulating nonlinear partial differential equations

    NASA Astrophysics Data System (ADS)

    Chen, Lin-Jie; Ma, Chang-Feng

    2010-01-01

    This paper proposes a lattice Boltzmann model with an amending function for one-dimensional nonlinear partial differential equations (NPDEs) in the form ut + αuux + βunux + γuxx + δuxxx + ζuxxxx = 0. This model is different from existing models because it lets the time step be equivalent to the square of the space step and derives higher accuracy and nonlinear terms in NPDEs. With the Chapman-Enskog expansion, the governing evolution equation is recovered correctly from the continuous Boltzmann equation. The numerical results agree well with the analytical solutions.

  3. Volumetric Lattice Boltzmann Simulation for Fluid dynamics and Turbulence in Practical Syringes

    NASA Astrophysics Data System (ADS)

    Lima, Everton; Deep, Debanjan; Yu, Huidan (Whitney)

    2012-11-01

    We conduct numerical experiments to study fluid dynamics and turbulence in syringes using volumetric lattice Boltzmann method (VLBM) that is developed for dealing with arbitrary moving boundaries. Several common used medical syringes are used to predict the efficiency and safety of syringes experiencing low flow infusion rates. It is found that smaller size syringes reach a steady flow rate much sooner than larger ones, which are in quantitative agreement with experimental results. The relation between the syringe size and its steady flow rate is revealed. At low flow rates, corner vortices are observed. We explore conditions that lead to turbulent flow aiming to aid safer syringe application in nursing practices.

  4. Cold-atom quantum simulator for SU(2) Yang-Mills lattice gauge theory.

    PubMed

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

    2013-03-22

    Non-Abelian gauge theories play an important role in the standard model of particle physics, and unfold a partially unexplored world of exciting physical phenomena. In this Letter, we suggest a realization of a non-Abelian lattice gauge theory-SU(2) Yang-Mills in (1 + 1) dimensions, using ultracold atoms. Remarkably, and in contrast to previous proposals, in our model gauge invariance is a direct consequence of angular momentum conservation and thus is fundamental and robust. Our proposal may serve as well as a starting point for higher-dimensional realizations. PMID:25166817

  5. Multiple-relaxation-time color-gradient lattice Boltzmann model for simulating two-phase flows with high density ratio.

    PubMed

    Ba, Yan; Liu, Haihu; Li, Qing; Kang, Qinjun; Sun, Jinju

    2016-08-01

    In this paper we propose a color-gradient lattice Boltzmann (LB) model for simulating two-phase flows with high density ratio and high Reynolds number. The model applies a multirelaxation-time (MRT) collision operator to enhance the stability of the simulation. A source term, which is derived by the Chapman-Enskog analysis, is added into the MRT LB equation so that the Navier-Stokes equations can be exactly recovered. Also, a form of the equilibrium density distribution function is used to simplify the source term. To validate the proposed model, steady flows of a static droplet and the layered channel flow are first simulated with density ratios up to 1000. Small values of spurious velocities and interfacial tension errors are found in the static droplet test, and improved profiles of velocity are obtained by the present model in simulating channel flows. Then, two cases of unsteady flows, Rayleigh-Taylor instability and droplet splashing on a thin film, are simulated. In the former case, the density ratio of 3 and Reynolds numbers of 256 and 2048 are considered. The interface shapes and spike and bubble positions are in good agreement with the results of previous studies. In the latter case, the droplet spreading radius is found to obey the power law proposed in previous studies for the density ratio of 100 and Reynolds number up to 500. PMID:27627415

  6. Joint numerical microscale simulations of multiphase flow and NMR relaxation behavior in porous media using Lattice Boltzmann methods

    NASA Astrophysics Data System (ADS)

    Mohnke, O.; Stiebler, M.; Klitzsch, N.

    2014-09-01

    Nuclear magnetic resonance (NMR) relaxometry is a useful tool to estimate transport and storage properties of rocks and soils. However, as there is no unique relation between the NMR signal and these properties in rocks, a variety of empirical models on deriving hydraulic properties from NMR relaxometry data have been published. Complementary to laboratory measurements, this paper introduces a numerical framework to jointly simulate NMR relaxometry experiments and two-phase flow on the micrometer scale. Herein, the NMR diffusion equations were tied to an established Lattice Boltzmann algorithm used in computational fluid dynamics. The numerically simulated NMR data were validated for both surface-limited and diffusion-limited relaxation regimes using analytical solutions available for fully and partially water-saturated simple pore geometries. Subsequently, simulations were compiled using a complex pore space derived from three-dimensional computer tomography (CT) data of an unconsolidated sand and the results were compared to respective NMR T1 relaxometry data. The NMR transients simulated for different water saturations matched the measured data regarding initial amplitudes (i.e., porosity and saturation) and relaxation behavior (i.e., distribution of water-saturated pores). Thus, we provide a simulation tool that enables study of the influences of structural and physicochemical properties, such as pore connectivity and pore coupling, surface relaxivity, or diffusivity, on partially saturated porous media, e.g, rocks or soils, with NMR T1 relaxometry data.

  7. Multiple-relaxation-time color-gradient lattice Boltzmann model for simulating two-phase flows with high density ratio

    NASA Astrophysics Data System (ADS)

    Ba, Yan; Liu, Haihu; Li, Qing; Kang, Qinjun; Sun, Jinju

    2016-08-01

    In this paper we propose a color-gradient lattice Boltzmann (LB) model for simulating two-phase flows with high density ratio and high Reynolds number. The model applies a multirelaxation-time (MRT) collision operator to enhance the stability of the simulation. A source term, which is derived by the Chapman-Enskog analysis, is added into the MRT LB equation so that the Navier-Stokes equations can be exactly recovered. Also, a form of the equilibrium density distribution function is used to simplify the source term. To validate the proposed model, steady flows of a static droplet and the layered channel flow are first simulated with density ratios up to 1000. Small values of spurious velocities and interfacial tension errors are found in the static droplet test, and improved profiles of velocity are obtained by the present model in simulating channel flows. Then, two cases of unsteady flows, Rayleigh-Taylor instability and droplet splashing on a thin film, are simulated. In the former case, the density ratio of 3 and Reynolds numbers of 256 and 2048 are considered. The interface shapes and spike and bubble positions are in good agreement with the results of previous studies. In the latter case, the droplet spreading radius is found to obey the power law proposed in previous studies for the density ratio of 100 and Reynolds number up to 500.

  8. 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.

  9. The role of chromatin conformations in diffusional transport of chromatin-binding proteins: Cartesian lattice simulations

    NASA Astrophysics Data System (ADS)

    Wedemeier, Annika; Zhang, Ting; Merlitz, Holger; Wu, Chen-Xu; Langowski, Jörg

    2008-04-01

    In this paper, a lattice model for the diffusional transport of chromatin-binding particles in the interphase cell nucleus is proposed. Sliding effects are studied in dense networks of chromatin fibers created by three different methods: Randomly distributed, noninterconnected obstacles, a random walk chain model with an attractive step potential, and a self-avoiding random walk chain model with a hard repulsive core and attractive surroundings. By comparing a discrete and continuous version of the random walk chain model, we demonstrate that lattice discretization does not alter the diffusion of chromatin-binding particles. The influence of conformational properties of the fiber network on the particle sliding is investigated in detail while varying occupation volume, sliding probability, chain length, and persistence length. It is observed that adjacency of the monomers, the excluded volume effect incorporated in the self-avoiding random walk model, and the persistence length affect the chromatin-binding particle diffusion. It is demonstrated that sliding particles sense local chain structures. When plotting the diffusion coefficient as a function of the accessible volume for diffusing particles, the data fall onto master curves depending on the persistence length. However, once intersegment transfer is involved, chromatin-binding proteins no longer perceive local chain structures.

  10. 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.

  11. Choice of boundary condition for lattice-Boltzmann simulation of moderate-Reynolds-number flow in complex domains

    NASA Astrophysics Data System (ADS)

    Nash, Rupert W.; Carver, Hywel B.; Bernabeu, Miguel O.; Hetherington, James; Groen, Derek; Krüger, Timm; Coveney, Peter V.

    2014-02-01

    Modeling blood flow in larger vessels using lattice-Boltzmann methods comes with a challenging set of constraints: a complex geometry with walls and inlets and outlets at arbitrary orientations with respect to the lattice, intermediate Reynolds (Re) number, and unsteady flow. Simple bounce-back is one of the most commonly used, simplest, and most computationally efficient boundary conditions, but many others have been proposed. We implement three other methods applicable to complex geometries [Guo, Zheng, and Shi, Phys. Fluids 14, 2007 (2002), 10.1063/1.1471914; Bouzidi, Firdaouss, and Lallemand, Phys. Fluids 13, 3452 (2001), 10.1063/1.1399290; Junk and Yang, Phys. Rev. E 72, 066701 (2005), 10.1103/PhysRevE.72.066701] in our open-source application hemelb. We use these to simulate Poiseuille and Womersley flows in a cylindrical pipe with an arbitrary orientation at physiologically relevant Re number (1-300) and Womersley (4-12) numbers and steady flow in a curved pipe at relevant Dean number (100-200) and compare the accuracy to analytical solutions. We find that both the Bouzidi-Firdaouss-Lallemand (BFL) and Guo-Zheng-Shi (GZS) methods give second-order convergence in space while simple bounce-back degrades to first order. The BFL method appears to perform better than GZS in unsteady flows and is significantly less computationally expensive. The Junk-Yang method shows poor stability at larger Re number and so cannot be recommended here. The choice of collision operator (lattice Bhatnagar-Gross-Krook vs multiple relaxation time) and velocity set (D3Q15 vs D3Q19 vs D3Q27) does not significantly affect the accuracy in the problems studied.

  12. Choice of boundary condition for lattice-Boltzmann simulation of moderate-Reynolds-number flow in complex domains.

    PubMed

    Nash, Rupert W; Carver, Hywel B; Bernabeu, Miguel O; Hetherington, James; Groen, Derek; Krüger, Timm; Coveney, Peter V

    2014-02-01

    Modeling blood flow in larger vessels using lattice-Boltzmann methods comes with a challenging set of constraints: a complex geometry with walls and inlets and outlets at arbitrary orientations with respect to the lattice, intermediate Reynolds (Re) number, and unsteady flow. Simple bounce-back is one of the most commonly used, simplest, and most computationally efficient boundary conditions, but many others have been proposed. We implement three other methods applicable to complex geometries [Guo, Zheng, and Shi, Phys. Fluids 14, 2007 (2002); Bouzidi, Firdaouss, and Lallemand, Phys. Fluids 13, 3452 (2001); Junk and Yang, Phys. Rev. E 72, 066701 (2005)] in our open-source application hemelb. We use these to simulate Poiseuille and Womersley flows in a cylindrical pipe with an arbitrary orientation at physiologically relevant Re number (1-300) and Womersley (4-12) numbers and steady flow in a curved pipe at relevant Dean number (100-200) and compare the accuracy to analytical solutions. We find that both the Bouzidi-Firdaouss-Lallemand (BFL) and Guo-Zheng-Shi (GZS) methods give second-order convergence in space while simple bounce-back degrades to first order. The BFL method appears to perform better than GZS in unsteady flows and is significantly less computationally expensive. The Junk-Yang method shows poor stability at larger Re number and so cannot be recommended here. The choice of collision operator (lattice Bhatnagar-Gross-Krook vs multiple relaxation time) and velocity set (D3Q15 vs D3Q19 vs D3Q27) does not significantly affect the accuracy in the problems studied. PMID:25353601

  13. 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.

  14. 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.

  15. Simulation of Ferrofluid Flow for Magnetic Drug Targeting Using the Lattice Boltzmann Method

    NASA Astrophysics Data System (ADS)

    Kandelousi, Mohsen Sheikholeslami; Ellahi, Rahmat

    2015-02-01

    Influence of a spatially varying magnetic field on Fe3O4-plasma nanofluid flow in a vessel as a targeted drug delivery system is investigated. Combined effects of ferrohydrodynamic (FHD) and magnetohydrodynamic (MHD) are considered in mathematic models. The lattice Boltzmann method is applied to solve the governing equations. Effects of active parameters, such as the Reynolds number and magnetic number on the flow characteristics, have been examined. Results indicate that the presence of the magnetic field affects considerably the flow field. Back flow occurs near the region where the magnetic source is located. Also, it can be found that the skin friction coefficient is a decreasing function of the Reynolds number and magnetic number.

  16. Stochastic inflation lattice simulations - Ultra-large scale structure of the universe

    NASA Technical Reports Server (NTRS)

    Salopek, D. S.

    1991-01-01

    Non-Gaussian fluctuations for structure formation may arise in inflation from the nonlinear interaction of long wavelength gravitational and scalar fields. Long wavelength fields have spatial gradients, a (exp -1), small compared to the Hubble radius, and they are described in terms of classical random fields that are fed by short wavelength quantum noise. Lattice Langevin calculations are given for a toy model with a scalar field interacting with an exponential potential where one can obtain exact analytic solutions of the Fokker-Planck equation. For single scalar field models that are consistent with current microwave background fluctuations, the fluctuations are Gaussian. However, for scales much larger than our observable Universe, one expects large metric fluctuations that are non-Gaussian. This example illuminates non-Gaussian models involving multiple scalar fields which are consistent with current microwave background limits.

  17. Review of strongly-coupled composite dark matter models and lattice simulations

    NASA Astrophysics Data System (ADS)

    Kribs, Graham D.; Neil, Ethan T.

    2016-08-01

    We review models of new physics in which dark matter arises as a composite bound state from a confining strongly-coupled non-Abelian gauge theory. We discuss several qualitatively distinct classes of composite candidates, including dark mesons, dark baryons, and dark glueballs. We highlight some of the promising strategies for direct detection, especially through dark moments, using the symmetries and properties of the composite description to identify the operators that dominate the interactions of dark matter with matter, as well as dark matter self-interactions. We briefly discuss the implications of these theories at colliders, especially the (potentially novel) phenomenology of dark mesons in various regimes of the models. Throughout the review, we highlight the use of lattice calculations in the study of these strongly-coupled theories, to obtain precise quantitative predictions and new insights into the dynamics.

  18. Modeling Particle-Laden Compressible Flows Using Lattice-Boltzmann Simulation

    NASA Astrophysics Data System (ADS)

    Ayala, Orlando; Thomas, John; Wang, Lian-Ping

    2012-11-01

    Combing the three-dimensional compressible Lattice-Boltzmann model with a fluid-particle interaction model, a robust computational framework for predicting fluid/solid momentum transfer within a particle-laden compressible flow field is developed. This tool is used to examine the effects of a moving shock front on the time-evolution of the displacement, velocity, and acceleration vectors of a single spherical particle initially at rest. These results are compared to analytical solutions obtained from the Navier-Stokes equations for compressible flows and a relationship between Mach number and drag coefficient is developed. Next, momentum transport through a system of particles is examined and the effects of particle-particle interactions on shock front propagation/attenuation are discussed. These results are used to understand fluid/solid momentum transfer within detonation shock waves.

  19. Replica-exchange Wang-Landau simulations of the H0P lattice protein model

    NASA Astrophysics Data System (ADS)

    Shi, Guangjie; Wüst, Thomas; Li, Ying Wai; Landau, David P.

    The hydrophobic-polar (HP) lattice protein model has been the subject of intensive investigation in an effort to aid our understanding of protein folding. However, the high ground state degeneracies caused by its simplification stands in contrast to the generally unique native states of natural proteins. Here we proposed a simple modification, by introducing a new type of ``neutral'' monomer, 0, i.e. neither hydrophobic nor polar, thus rendering the model more realistic without increasing the difficulties of sampling significantly. With the replica exchange Wang-Landau (REWL) scheme we investigated several widely studied HP proteins and their H0P counterparts. Dramatic differences in both ground state and thermodynamic properties have been found. For example, the H0P version of Crambin shows more clear two-step folding and 3 order of magnitudes less ground state degeneracy than its HP counterpart. Supported by NSF.

  20. Fluctuating hydrodynamics of nematics for models of liquid-crystal based biosensors via lattice Boltzmann simulations

    NASA Astrophysics Data System (ADS)

    Guzman, Orlando; Velez, Jose Antonio; Castañeda, David

    2008-03-01

    Experimental biosensors based on liquid crystals (LC) use nematics to detect the presence of specific analytes, via the optical textures exhibited by the LC at long times. Efforts to model the time evolution of these textures have relied on relaxational models, ignoring transport phenomena. In this work we include hydrodynamics into a model for these LC biosensors, using lattice Boltzmann (LB) methods and assess the effect on the lifetime of multidomain structures, characteristic of high concentrations of analyte. We apply Yeoman's et al. LB algorithm, which reproduces the hydrodynamic equations developed by Beris and Edwards for LCs. We also take into account thermal fluctuations, by adding random perturbations to the hydrodynamic modes. Following Adhikari et al., their amplitude is determined by the Fluctuation-Dissipation theorem and we excite both hydrodynamic and the sub-hydrodynamic modes (also called ghost modes). As a result, we analyze the influence of the fluctuations and hydrodynamics on the movement of topological defects.

  1. Simulation and optimization of current and lattice matching double-junction GaNAsP/Si solar cells

    NASA Astrophysics Data System (ADS)

    Nacer, S.; Aissat, A.

    2016-01-01

    This paper deals with theoretical investigation of the performance of current and lattice matched GaNxAsyP1-x-y/Si double-junction solar cells. The nitrogen and arsenic concentrations ensuring lattice matching to Si are determined. The band gap of GaNAsP is calculated using the band anti-crossing model. Calculations were performed under 1-sun AM1.5 using the one diode ideal model. Impact of minor carrier lifetime and surface recombination in the top sub-cell on the cell performances is analyzed. Optimum compositions of the top sub-cell have been identified (x = 4.5%, y = 11.5% and Eg = 1.68 eV). The simulation results predict, for the optimized GaNAsP/Si double-junction solar cell, a short circuit current Jsc = 20 mA/cm2, an open circuit voltage Voc = 1.95 V, and a conversion efficiency η = 37.5%.

  2. ELECTROMAGNETISM, OPTICS, ACOUSTICS, HEAT TRANSFER, CLASSICAL MECHANICS, AND FLUID DYNAMICS: Deformation and Motion of a Red Blood Cell in a Shear Flow Simulated by a Lattice Boltzmann Model

    NASA Astrophysics Data System (ADS)

    Shi, Juan; Qiu, Bing; Tan, Hui-Li

    2009-06-01

    A lattice Boltzmann model is presented to simulate the deformation and motions of a red blood cell (RBC) in a shear flow. The curvatures of the membrane of a static RBC with different chemical potential drops calculated by our model agree with those computed by a shooting method very well. Our simulation results show that in a shear flow, a biconcave RBC becomes highly flattened and undergoes tank-treading motion. With intrinsically parallel dynamics, this lattice Boltzmann method is expected to find wide applications to both single and multi-vesicles suspension as well as complex open membranes in various fluid flows for a wide range of Reynolds numbers.

  3. A Lattice-Boltzmann model to simulate diffractive nonlinear ultrasound beam propagation in a dissipative fluid medium

    NASA Astrophysics Data System (ADS)

    Abdi, Mohamad; Hajihasani, Mojtaba; Gharibzadeh, Shahriar; Tavakkoli, Jahan

    2012-12-01

    Ultrasound waves have been widely used in diagnostic and therapeutic medical applications. Accurate and effective simulation of ultrasound beam propagation and its interaction with tissue has been proved to be important. The nonlinear nature of the ultrasound beam propagation, especially in the therapeutic regime, plays an important role in the mechanisms of interaction with tissue. There are three main approaches in current computational fluid dynamics (CFD) methods to model and simulate nonlinear ultrasound beams: macroscopic, mesoscopic and microscopic approaches. In this work, a mesoscopic CFD method based on the Lattice-Boltzmann model (LBM) was investigated. In the developed method, the Boltzmann equation is evolved to simulate the flow of a Newtonian fluid with the collision model instead of solving the Navier-Stokes, continuity and state equations which are used in conventional CFD methods. The LBM has some prominent advantages over conventional CFD methods, including: (1) its parallel computational nature; (2) taking microscopic boundaries into account; and (3) capability of simulating in porous and inhomogeneous media. In our proposed method, the propagating medium is discretized with a square grid in 2 dimensions with 9 velocity vectors for each node. Using the developed model, the nonlinear distortion and shock front development of a finiteamplitude diffractive ultrasonic beam in a dissipative fluid medium was computed and validated against the published data. The results confirm that the LBM is an accurate and effective approach to model and simulate nonlinearity in finite-amplitude ultrasound beams with Mach numbers of up to 0.01 which, among others, falls within the range of therapeutic ultrasound regime such as high intensity focused ultrasound (HIFU) beams. A comparison between the HIFU nonlinear beam simulations using the proposed model and pseudospectral methods in a 2D geometry is presented.

  4. Lattice Boltzmann Method for simulation of magnetic field effect on hydrothermal behavior of nanofluid in a cubic cavity

    NASA Astrophysics Data System (ADS)

    Sheikholeslami, Mohsen; Bandpy, Mofid Gorji; Ashorynejad, Hamid Reza

    2015-08-01

    In this study, Lattice Boltzmann Method is applied in order to simulate the magnetic field effect on nanofluid flow and convective heat transfer in a cubic cavity. The enclosure is filled with ​Al2O3-water nanofluid. Koo-Kleinstreuer-Li correlation is applied to calculate the effective viscosity and thermal conductivity of nanofluid. The effects of active parameters such as Hartmann number, nanoparticle volume fraction and Rayleigh number on flow and heat transfer have been examined. Results indicate that enhancement in heat transfer has direct relationship with Hartmann number while it has inverse relationship with Rayleigh number. Nusselt number increases with increase of nanoparticle volume fraction and Rayleigh number while it decreases with increase of Hartmann number.

  5. Lattice Boltzmann simulation on liquid flow and mass transport in a bioreactor with cylinder bundle for hydrogen production

    NASA Astrophysics Data System (ADS)

    Liao, Qiang; Yang, Yan-Xia; Zhu, Xun; Wang, Hong; Ding, Yu-Dong

    2015-06-01

    The lattice Boltzmann method is adopted to simulate hydrodynamics and mass transfer accompanying with biochemical reaction in a channel with cylinder bundle, which is the scenario of biohydrogen production by photosynthetic bacteria in the biofilm attached on the surface of cylinder bundle in photobioreactor. The effects of cylinder spacing, Reynolds number and cylinder arrangement are investigated. The numerical results reveal that highest glucose concentration and the lowest hydrogen concentration are obtained at the front of the first row cylinders for all cases. The staggered arrangement leads to an increment in average drag coefficient, Sherwood number and consumption efficiency of substrate under a given condition, and the increment in Sherwood number reaches up to 30 %, while that in drag coefficient is around 1 %, moreover, the increment in consumption efficiency reaches the maximum value of 12 %. The results indicate that the staggered arrangement is beneficial to the mass transfer and biochemical reaction.

  6. Surface growth for molten silicon infiltration into carbon millimeter-sized channels: Lattice-Boltzmann simulations, experiments and models

    NASA Astrophysics Data System (ADS)

    Sergi, Danilo; Camarano, Antonio; Molina, José Miguel; Ortona, Alberto; Narciso, Javier

    2016-01-01

    The process of liquid silicon (Si) infiltration is investigated for channels with radii from 0.25[mm] to 0.75[mm] drilled in compact carbon (C) preforms. The advantage of this setup is that the study of the phenomenon results can be simplified. For comparison purposes, attempts are made in order to work out a framework for evaluating the accuracy of simulations. The approach relies on dimensionless numbers involving the properties of the surface reaction. It turns out that complex hydrodynamic behavior derived from second Newton law can be made consistent with Lattice-Boltzmann (LB) simulations. The experiments give clear evidence that the growth of silicon carbide (SiC) proceeds in two different stages and basic mechanisms are highlighted. LB simulations prove to be an effective tool for the description of the growing phase. Namely, essential experimental constraints can be implemented. As a result, the existing models are useful to gain more insight on the process of reactive infiltration into porous media in the first stage of penetration, i.e. up to pore closure because of surface growth. A way allowing one to implement the resistance from chemical reaction in Darcy law is also proposed.

  7. Consistent simulation of droplet evaporation based on the phase-field multiphase lattice Boltzmann method

    NASA Astrophysics Data System (ADS)

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

    2014-09-01

    In the present article, we extend and generalize our previous article [H. Safari, M. H. Rahimian, and M. Krafczyk, Phys. Rev. E 88, 013304 (2013), 10.1103/PhysRevE.88.013304] to include the gradient of the vapor concentration at the liquid-vapor interface as the driving force for vaporization allowing the evaporation from the phase interface to work for arbitrary temperatures. The lattice Boltzmann phase-field multiphase modeling approach with a suitable source term, accounting for the effect of the phase change on the velocity field, is used to solve the two-phase flow field. The modified convective Cahn-Hilliard equation is employed to reconstruct the dynamics of the interface topology. The coupling between the vapor concentration and temperature field at the interface is modeled by the well-known Clausius-Clapeyron correlation. Numerous validation tests including one-dimensional and two-dimensional cases are carried out to demonstrate the consistency of the presented model. Results show that the model is able to predict the flow features around and inside an evaporating droplet quantitatively in quiescent as well as convective environments.

  8. Effect of interfacial layer on water flow in nanochannels: Lattice Boltzmann simulations

    NASA Astrophysics Data System (ADS)

    Jin, Yakang; Liu, Xuefeng; Liu, Zilong; Lu, Shuangfang; Xue, Qingzhong

    2016-04-01

    A novel interfacial model was proposed to understand water flow mechanism in nanochannels. Based on our pore-throat nanochannel model, the effect of interfacial layer on water flow in nanochannels was quantitatively studied using Lattice Boltzmann method (LBM). It is found that both the permeability of nanochannel and water velocity in the nanochannel dramatically decrease with increasing the thickness of interfacial layer. The permeability of nanochannel with pore radius of 10 nm decreases by about three orders of magnitude when the thickness of interfacial layer is changed from 0 nm to 3 nm gradually. Furthermore, it has been demonstrated that the cross-section shape has a great effect on the water flow inside nanochannel and the effect of interfacial layer on the permeability of nanochannel has a close relationship with cross-section shape when the pore size is smaller than 12 nm. Besides, both pore-throat ratio and throat length can greatly affect water flow in nanochannels, and the influence of interfacial layer on water flow in nanochannels becomes more evident with increasing pore-throat ratio and throat length. Our theoretical results provide a simple and effective method to study the flow phenomena in nano-porous media, particularly to quantitatively study the interfacial layer effect in nano-porous media.

  9. Role of ions in thermal diffusion of DNA: Lattice Boltzmann based simulations

    NASA Astrophysics Data System (ADS)

    Hammack, Audrey; Rana, Daharsh; May, Karl; Bledsoe, Matthew; Kreft Pearce, Jennifer; Chen, Yeng-Long

    2008-11-01

    The Ludwig-Soret effect, the migrarion of a species as a consequence of a temperature gradient, has been a factor in the development of microfluidic laboratory instrumentation. In a system consisting of DNA in a buffered salt solution exposed to a temperature gradient in micro channels, it has previously been observed that DNA will migrate to the colder regions, yielding an irregular density profile. We present a computational model in order to quantify the motion of the particles and describe the causes of this migration. In this construct, the salt ions are modeled as charged point particles and DNA as charged beads connected by springs. The motions of particles is calculated by using a combination of Brownian dynamics and the lattice Boltzmann method. We observe that the salt are also affected by the temperature gradient, creating a density profile. By varying the number of ions, the charge of the ions and the length of the DNA chain, we observe that the accumulation of ions in the cold region enhances the migration of the DNA to those regions of the channel.

  10. Hydrodynamic instabilities of near-critical CO2 flow in microchannels: Lattice Boltzmann simulation

    NASA Astrophysics Data System (ADS)

    Holdych, D. J.; Georgiadis, J. G.; Buckius, R. O.

    2004-05-01

    Motivated by systematic CO2 evaporation experiments which recently became available (J. Pettersen, "Flow vaporization of CO2 in microchannel tubes," Doctor technicae thesis, Norwegian University of Science and Technology, 2002), the present work constitutes an exploratory investigation of isothermal flow of CO2 near its liquid-vapor critical point through a long 5 μm diameter microchannel. A modified van der Waals constitutive model—with properties closely approximating those of "real" near-critical CO2—is incorporated in a two-dimensional lattice Boltzmann hydrodynamics model by embedding a dimensionless parameter X, with X→1 denoting the "real" fluid. The hydrodynamic phenomena resulting by imposing a constant pressure gradient along a periodic channel are investigated by considering two regimes in tandem: (1) transition from bubbly to annular flow with a liquid film formed at the channel walls and (2) destabilization of the liquid film by the Kelvin-Helmholtz instability. Due to numerical constraints, intrinsic modeling errors are introduced and are shown to be associated with discrepancies in the relative vapor-liquid interfacial thickness, which is expressed by X. The effects of these errors are investigated both theoretically and numerically in the physical limit X→1. Numerically determined flow patterns compare qualitatively well with direct visualization results obtained by Pettersen. Overall, the characteristics of isothermal near-critical two-phase flow in microchannels can be reproduced by the appropriate modification of the thermophysical properties of CO2.

  11. Lattice-Boltzmann simulation of inertial particle-laden flow around an obstacle

    NASA Astrophysics Data System (ADS)

    Haddadi, Hamed; Shojaei-Zadeh, Shahab; Morris, Jeffrey F.

    2016-06-01

    The lattice-Boltzmann method is used to compute the flow of a particle suspension of dilute volume fraction ϕ ≤0.08 around obstacles. The work focuses on the interaction of particles with the obstacle and the flow behavior in and around the recirculating wake behind the obstacle. Motivated by microfluidic experiments of dilute suspension flow over obstacles of circular, square, and other shapes showing depletion of particles in the wake behind the obstacle, we focus on the entry and exit from the wake for isolated particles, small groups of particles, and a suspension of many particles. All work is at conditions well below the Reynolds number for the transition to unsteady flow and vortex shedding. The dynamics of an isolated particle inside the recirculating wake flow exhibits motion toward a limit cycle near the outer boundary of the wake. By increasing particle density above the fluid and increasing the size of the particle, we determine the upper limits of these variables yielding a limit cycle trajectory. Hydrodynamic interaction between particles in a many-particle suspension is shown to lead to exchange of particles between the wake zone and free stream.

  12. Development of magneto-thermal lattice Boltzmann heat and fluid flow simulation

    NASA Astrophysics Data System (ADS)

    Kaneda, Masayuki; Kano, Hironori; Suga, Kazuhiko

    2015-09-01

    In this study, magneto-thermal lattice Boltzmann model is developed and heat transfer enhancement is investigated for a porous media heat exchanger. First, two models of thermal LBM are discussed in terms of its precision and applicability to magneto-thermal LBM including tolerance range of computational parameter. The implemented magneto-thermal LBM is then validated by convection in a cubic enclosure comparing with finite difference computation. The incompressibility limit of magneto-thermal LBM is additionally discussed. Finally, the effect of magnetic field on a flow through heated porous media is numerically investigated. It is found that, the magneto-thermal force is effective at the stagnant region inside the porous media to enhance the heat transfer. In a macroscopic view, the heat transfer enhancement is found in overall region. The effect becomes remarkable at low Reynolds number flow. Since its effect is aligned on a curve of Nusselt-Reynolds relation, the magnetic effect obviously found to assist the main flow.

  13. Random walk on lattices: Graph-theoretic approach to simulating long-range diffusion-attachment growth models

    NASA Astrophysics Data System (ADS)

    Limkumnerd, Surachate

    2014-03-01

    Interest in thin-film fabrication for industrial applications have driven both theoretical and computational aspects of modeling its growth. One of the earliest attempts toward understanding the morphological structure of a film's surface is through a class of solid-on-solid limited-mobility growth models such as the Family, Wolf-Villain, or Das Sarma-Tamborenea models, which have produced fascinating surface roughening behaviors. These models, however, restrict the motion of an incidence atom to be within the neighborhood of its landing site, which renders them inept for simulating long-distance surface diffusion such as that observed in thin-film growth using a molecular-beam epitaxy technique. Naive extension of these models by repeatedly applying the local diffusion rules for each hop to simulate large diffusion length can be computationally very costly when certain statistical aspects are demanded. We present a graph-theoretic approach to simulating a long-range diffusion-attachment growth model. Using the Markovian assumption and given a local diffusion bias, we derive the transition probabilities for a random walker to traverse from one lattice site to the others after a large, possibly infinite, number of steps. Only computation with linear-time complexity is required for the surface morphology calculation without other probabilistic measures. The formalism is applied, as illustrations, to simulate surface growth on a two-dimensional flat substrate and around a screw dislocation under the modified Wolf-Villain diffusion rule. A rectangular spiral ridge is observed in the latter case with a smooth front feature similar to that obtained from simulations using the well-known multiple registration technique. An algorithm for computing the inverse of a class of substochastic matrices is derived as a corollary.

  14. Finite-volume versus streaming-based lattice Boltzmann algorithm for fluid-dynamics simulations: A one-to-one accuracy and performance study.

    PubMed

    Shrestha, Kalyan; Mompean, Gilmar; Calzavarini, Enrico

    2016-02-01

    A finite-volume (FV) discretization method for the lattice Boltzmann (LB) equation, which combines high accuracy with limited computational cost is presented. In order to assess the performance of the FV method we carry out a systematic comparison, focused on accuracy and computational performances, with the standard streaming lattice Boltzmann equation algorithm. In particular we aim at clarifying whether and in which conditions the proposed algorithm, and more generally any FV algorithm, can be taken as the method of choice in fluid-dynamics LB simulations. For this reason the comparative analysis is further extended to the case of realistic flows, in particular thermally driven flows in turbulent conditions. We report the successful simulation of high-Rayleigh number convective flow performed by a lattice Boltzmann FV-based algorithm with wall grid refinement. PMID:26986438

  15. Finite-volume versus streaming-based lattice Boltzmann algorithm for fluid-dynamics simulations: A one-to-one accuracy and performance study

    NASA Astrophysics Data System (ADS)

    Shrestha, Kalyan; Mompean, Gilmar; Calzavarini, Enrico

    2016-02-01

    A finite-volume (FV) discretization method for the lattice Boltzmann (LB) equation, which combines high accuracy with limited computational cost is presented. In order to assess the performance of the FV method we carry out a systematic comparison, focused on accuracy and computational performances, with the standard streaming lattice Boltzmann equation algorithm. In particular we aim at clarifying whether and in which conditions the proposed algorithm, and more generally any FV algorithm, can be taken as the method of choice in fluid-dynamics LB simulations. For this reason the comparative analysis is further extended to the case of realistic flows, in particular thermally driven flows in turbulent conditions. We report the successful simulation of high-Rayleigh number convective flow performed by a lattice Boltzmann FV-based algorithm with wall grid refinement.

  16. On Simulations of High-Density Ratio Flows Using Color-Gradient Multiphase Lattice Boltzmann Models

    NASA Astrophysics Data System (ADS)

    Huang, Haibo; Huang, Jun-Jie; Lu, Xi-Yun; Sukop, Michael C.

    2013-04-01

    Originally, the color-gradient model proposed by Rothman and Keller (R-K) was unable to simulate immiscible two-phase flows with different densities. Later, a revised version of the R-K model was proposed by Grunau et al. [D. Grunau, S. Chen and K. Eggert, Phys. Fluids A: Fluid Dyn. 5, 2557 (1993).] and claimed it was able to simulate two-phase flows with high-density contrast. Some studies investigate high-density contrast two-phase flows using this revised R-K model but they are mainly focused on the stationary spherical droplet and bubble cases. Through theoretical analysis of the model, we found that in the recovered Navier-Stokes (N-S) equations which are derived from the R-K model, there are unwanted extra terms. These terms disappear for simulations of two-phase flows with identical densities, so the correct N-S equations are fully recovered. Hence, the R-K model is able to give accurate results for flows with identical densities. However, the unwanted terms may affect the accuracy of simulations significantly when the densities of the two fluids are different. For the simulations of spherical bubbles and droplets immersed in another fluid (where the densities of the two fluids are different), the extra terms may not be important and hence, in terms of surface tension, accurate results can be obtained. However, generally speaking, the unwanted term may be significant in many flows and the R-K model is unable to obtain the correct results due to the effect of the extra terms. Through numerical simulations of parallel two-phase flows in a channel, we confirm that the R-K model is not appropriate for general two-phase flows with different densities. A scheme to eliminate the unwanted terms is also proposed and the scheme works well for cases of density ratios less than 10.

  17. Towards Direct Numerical Simulation of mass and energy fluxes at the soil-atmospheric interface with advanced Lattice Boltzmann methods

    NASA Astrophysics Data System (ADS)

    Wang, Ying; Krafczyk, Manfred; Geier, Martin; Schönherr, Martin

    2014-05-01

    The quantification of soil evaporation and of soil water content dynamics near the soil surface are critical in the physics of land-surface processes on many scales and are dominated by multi-component and multi-phase mass and energy fluxes between the ground and the atmosphere. Although it is widely recognized that both liquid and gaseous water movement are fundamental factors in the quantification of soil heat flux and surface evaporation, their computation has only started to be taken into account using simplified macroscopic models. As the flow field over the soil can be safely considered as turbulent, it would be natural to study the detailed transient flow dynamics by means of Large Eddy Simulation (LES [1]) where the three-dimensional flow field is resolved down to the laminar sub-layer. Yet this requires very fine resolved meshes allowing a grid resolution of at least one order of magnitude below the typical grain diameter of the soil under consideration. In order to gain reliable turbulence statistics, up to several hundred eddy turnover times have to be simulated which adds up to several seconds of real time. Yet, the time scale of the receding saturated water front dynamics in the soil is on the order of hours. Thus we are faced with the task of solving a transient turbulent flow problem including the advection-diffusion of water vapour over the soil-atmospheric interface represented by a realistic tomographic reconstruction of a real porous medium taken from laboratory probes. Our flow solver is based on the Lattice Boltzmann method (LBM) [2] which has been extended by a Cumulant approach similar to the one described in [3,4] to minimize the spurious coupling between the degrees of freedom in previous LBM approaches and can be used as an implicit LES turbulence model due to its low numerical dissipation and increased stability at high Reynolds numbers. The kernel has been integrated into the research code Virtualfluids [5] and delivers up to 30% of the

  18. Simulations of the fusion of necklace-ring pattern in the complex Ginzburg-Landau equation by lattice Boltzmann method

    NASA Astrophysics Data System (ADS)

    Zhang, Jianying; Yan, Guangwu

    2016-04-01

    A lattice Boltzmann model for solving the (2+1) dimensional cubic-quintic complex Ginzburg-Landau equation (CQCGLE) is proposed. Different from the classic lattice Boltzmann models, this lattice Boltzmann model is based on uniformly distributed lattice points in a two-dimensional space, and the evolution of the model is about a spatial axis rather than time. The algorithm provides advantages similar to the lattice Boltzmann method in that it is easily adapted to complex Ginzburg-Landau equations. Numerical results reproduce the phenomena of the fusion of necklace-ring pattern and the effect of non-linearity on the soliton in the CQCGLE.

  19. Ultrafast electron diffraction pattern simulations using GPU technology. Applications to lattice vibrations.

    PubMed

    Eggeman, A S; London, A; Midgley, P A

    2013-11-01

    Graphical processing units (GPUs) offer a cost-effective and powerful means to enhance the processing power of computers. Here we show how GPUs can greatly increase the speed of electron diffraction pattern simulations by the implementation of a novel method to generate the phase grating used in multislice calculations. The increase in speed is especially apparent when using large supercell arrays and we illustrate the benefits of fast encoding the transmission function representing the atomic potentials through the simulation of thermal diffuse scattering in silicon brought about by specific vibrational modes. PMID:23770032

  20. 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

  1. Goal-oriented sensitivity analysis for lattice kinetic Monte Carlo simulations.

    PubMed

    Arampatzis, Georgios; Katsoulakis, Markos A

    2014-03-28

    In this paper we propose a new class of coupling methods for the sensitivity analysis of high dimensional stochastic systems and in particular for lattice Kinetic Monte Carlo (KMC). Sensitivity analysis for stochastic systems is typically based on approximating continuous derivatives with respect to model parameters by the mean value of samples from a finite difference scheme. Instead of using independent samples the proposed algorithm reduces the variance of the estimator by developing a strongly correlated-"coupled"- stochastic process for both the perturbed and unperturbed stochastic processes, defined in a common state space. The novelty of our construction is that the new coupled process depends on the targeted observables, e.g., coverage, Hamiltonian, spatial correlations, surface roughness, etc., hence we refer to the proposed method as goal-oriented sensitivity analysis. In particular, the rates of the coupled Continuous Time Markov Chain are obtained as solutions to a goal-oriented optimization problem, depending on the observable of interest, by considering the minimization functional of the corresponding variance. We show that this functional can be used as a diagnostic tool for the design and evaluation of different classes of couplings. Furthermore, the resulting KMC sensitivity algorithm has an easy implementation that is based on the Bortz-Kalos-Lebowitz algorithm's philosophy, where events are divided in classes depending on level sets of the observable of interest. Finally, we demonstrate in several examples including adsorption, desorption, and diffusion Kinetic Monte Carlo that for the same confidence interval and observable, the proposed goal-oriented algorithm can be two orders of magnitude faster than existing coupling algorithms for spatial KMC such as the Common Random Number approach. We also provide a complete implementation of the proposed sensitivity analysis algorithms, including various spatial KMC examples, in a supplementary MATLAB

  2. Goal-oriented sensitivity analysis for lattice kinetic Monte Carlo simulations

    NASA Astrophysics Data System (ADS)

    Arampatzis, Georgios; Katsoulakis, Markos A.

    2014-03-01

    In this paper we propose a new class of coupling methods for the sensitivity analysis of high dimensional stochastic systems and in particular for lattice Kinetic Monte Carlo (KMC). Sensitivity analysis for stochastic systems is typically based on approximating continuous derivatives with respect to model parameters by the mean value of samples from a finite difference scheme. Instead of using independent samples the proposed algorithm reduces the variance of the estimator by developing a strongly correlated-"coupled"- stochastic process for both the perturbed and unperturbed stochastic processes, defined in a common state space. The novelty of our construction is that the new coupled process depends on the targeted observables, e.g., coverage, Hamiltonian, spatial correlations, surface roughness, etc., hence we refer to the proposed method as goal-oriented sensitivity analysis. In particular, the rates of the coupled Continuous Time Markov Chain are obtained as solutions to a goal-oriented optimization problem, depending on the observable of interest, by considering the minimization functional of the corresponding variance. We show that this functional can be used as a diagnostic tool for the design and evaluation of different classes of couplings. Furthermore, the resulting KMC sensitivity algorithm has an easy implementation that is based on the Bortz-Kalos-Lebowitz algorithm's philosophy, where events are divided in classes depending on level sets of the observable of interest. Finally, we demonstrate in several examples including adsorption, desorption, and diffusion Kinetic Monte Carlo that for the same confidence interval and observable, the proposed goal-oriented algorithm can be two orders of magnitude faster than existing coupling algorithms for spatial KMC such as the Common Random Number approach. We also provide a complete implementation of the proposed sensitivity analysis algorithms, including various spatial KMC examples, in a supplementary MATLAB

  3. Goal-oriented sensitivity analysis for lattice kinetic Monte Carlo simulations

    SciTech Connect

    Arampatzis, Georgios; Katsoulakis, Markos A.

    2014-03-28

    In this paper we propose a new class of coupling methods for the sensitivity analysis of high dimensional stochastic systems and in particular for lattice Kinetic Monte Carlo (KMC). Sensitivity analysis for stochastic systems is typically based on approximating continuous derivatives with respect to model parameters by the mean value of samples from a finite difference scheme. Instead of using independent samples the proposed algorithm reduces the variance of the estimator by developing a strongly correlated-“coupled”- stochastic process for both the perturbed and unperturbed stochastic processes, defined in a common state space. The novelty of our construction is that the new coupled process depends on the targeted observables, e.g., coverage, Hamiltonian, spatial correlations, surface roughness, etc., hence we refer to the proposed method as goal-oriented sensitivity analysis. In particular, the rates of the coupled Continuous Time Markov Chain are obtained as solutions to a goal-oriented optimization problem, depending on the observable of interest, by considering the minimization functional of the corresponding variance. We show that this functional can be used as a diagnostic tool for the design and evaluation of different classes of couplings. Furthermore, the resulting KMC sensitivity algorithm has an easy implementation that is based on the Bortz–Kalos–Lebowitz algorithm's philosophy, where events are divided in classes depending on level sets of the observable of interest. Finally, we demonstrate in several examples including adsorption, desorption, and diffusion Kinetic Monte Carlo that for the same confidence interval and observable, the proposed goal-oriented algorithm can be two orders of magnitude faster than existing coupling algorithms for spatial KMC such as the Common Random Number approach. We also provide a complete implementation of the proposed sensitivity analysis algorithms, including various spatial KMC examples, in a supplementary

  4. Learning about the Unit Cell and Crystal Lattice with Computerized Simulations and Games: A Pilot Study

    ERIC Educational Resources Information Center

    Luealamai, Sutha; Panijpan, Bhinyo

    2012-01-01

    The authors have developed a computer-based learning module on the unit cell of various types of crystal. The module has two components: the virtual unit cell (VUC) part and the subsequent unit cell hunter part. The VUC is a virtual reality simulation for students to actively arrive at the unit cell from exploring, from a broad view, the crystal…

  5. Large eddy simulation of a high speed train geometry under cross-wind with an adaptive lattice Boltzmann method

    NASA Astrophysics Data System (ADS)

    Deiterding, Ralf; Fragner, Moritz M.

    2015-11-01

    Numerical investigations in order to determine the forces induced by side wind onto a train geometry are generally not sufficiently accurate to be used as a predictive tool for regulatory safety assessment. Especially for larger yaw angles, the turbulent cross-wind flow is characterized by highly instationary behavior, driven primarily by vortex shedding on the roof and underside geometric details, i.e., the bogie and wheel systems. While industry-typical Reynolds-averaged turbulence models are not well suited for this scenario, better results are obtained when large eddy simulation (LES) techniques are applied. Here, we employ a recently self-developed weakly compressible lattice Boltzmann method (LBM) with Smagorinsky LES model on hierarchically adaptive block-structured Cartesian meshes. Using a train front-car of 1:25 scale at yaw angle 30° and Re = 250 , 000 as main test case, we compare the LBM results with incompressible large eddy and detached eddy simulations on unstructured boundary-layer type meshes using the OpenFOAM package. It is found that time averaged force and moment predictions from our LBM code compare better to available wind tunnel data, while mesh adaptation and explicit nature of the LBM approach reduce the computational costs considerably.

  6. Numerical simulation the pollutants transport in the Lake base on remote sensing image with Lattice Boltzmann Method

    NASA Astrophysics Data System (ADS)

    Qiao, Y.

    2013-12-01

    As China's economic development, water pollution incidents happened frequently. For example, the cyanobacterial bloom events repeatedly occur in Taihu Lake. In this research, we investigate the pollutants solute transport start at different points, such as the eutrophication substances Nitrogen and Phosphorus et al, with the Lattice Boltzmann Method (LBM) performed on real pore geometries. The LBM has emerged as a powerful tool for simulating the behaviour of multi-component fluid systems in complex pore networks. We will build a quick response simulation system, which is base on the high resolution GIS figure, using the LBM numerical method.When the start two deferent points at the Meiliang Bay nearby the Wuxi City, it is shown that the pollutants solute can't transport out of the bay to influence the Taihu Lake and the diffusion areas are similar. On the other hand, when the start point at central region of the Taihu Lake, it is found that the pollutants solute covered the almost whole area of the lake and the cyanobacterial bloom with good condition. In the same way, if the cyanobacterial bloom transport in the central area, then it will pollute the whole Taihu Lake. Therefore, when we monitor and deal with the eutrophication substances, we need to focus on the central area of lake.

  7. Unsteady Flow Simulation of a Sweeping Jet Actuator Using a Lattice-Boltzmann Method

    NASA Technical Reports Server (NTRS)

    Duda, B.; Wessels, M.; Fares, E.; Vatsa, V.

    2016-01-01

    Active flow control technology is increasingly used in aerospace applications to control flow separation and to improve aerodynamic performance. In this paper, PowerFLOW is used to simulate the flow through a sweeping jet actuator at two different pressure ratios. The lower pressure ratio leads to a high subsonic flow, whereas the high pressure ratio produces a choked flow condition. Comparison of numerical results with experimental data is shown, which includes qualitatively good agreement of pressure histories and spectra. PIV measurements are also available but the simulation overestimates mean and fluctuation quantities outside the actuator. If supply pressure is matched at one point inside the mixing chamber a good qualitative agreement is achieved at all other monitor points.

  8. Lattice simulation method to model diffusion and NMR spectra in porous materials.

    PubMed

    Merlet, Céline; Forse, Alexander C; Griffin, John M; Frenkel, Daan; Grey, Clare P

    2015-03-01

    A coarse-grained simulation method to predict nuclear magnetic resonance (NMR) spectra of ions diffusing in porous carbons is proposed. The coarse-grained model uses input from molecular dynamics simulations such as the free-energy profile for ionic adsorption, and density-functional theory calculations are used to predict the NMR chemical shift of the diffusing ions. The approach is used to compute NMR spectra of ions in slit pores with pore widths ranging from 2 to 10 nm. As diffusion inside pores is fast, the NMR spectrum of an ion trapped in a single mesopore will be a sharp peak with a pore size dependent chemical shift. To account for the experimentally observed NMR line shapes, our simulations must model the relatively slow exchange between different pores. We show that the computed NMR line shapes depend on both the pore size distribution and the spatial arrangement of the pores. The technique presented in this work provides a tool to extract information about the spatial distribution of pore sizes from NMR spectra. Such information is difficult to obtain from other characterisation techniques. PMID:25747093

  9. Simulations of molecular diffusion in lattices of cells: insights for NMR of red blood cells.

    PubMed Central

    Regan, David G; Kuchel, Philip W

    2002-01-01

    The pulsed field-gradient spin-echo (PGSE) nuclear magnetic resonance (NMR) experiment, conducted on a suspension of red blood cells (RBC) in a strong magnetic field yields a q-space plot consisting of a series of maxima and minima. This is mathematically analogous to a classical optical diffraction pattern. The method provides a noninvasive and novel means of characterizing cell suspensions that is sensitive to changes in cell shape and packing density. The positions of the features in a q-space plot characterize the rate of exchange across the membrane, cell dimensions, and packing density. A diffusion tensor, containing information regarding the diffusion anisotropy of the system, can also be derived from the PGSE NMR data. In this study, we carried out Monte Carlo simulations of diffusion in suspensions of "virtual" cells that had either biconcave disc (as in RBC) or oblate spheroid geometry. The simulations were performed in a PGSE NMR context thus enabling predictions of q-space and diffusion tensor data. The simulated data were compared with those from real PGSE NMR diffusion experiments on RBC suspensions that had a range of hematocrit values. Methods that facilitate the processing of q-space data were also developed. PMID:12080109

  10. Lattice thermal conductivity of ultra high temperature ceramics ZrB{sub 2} and HfB{sub 2} from atomistic simulations

    SciTech Connect

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

    2011-10-15

    Atomistic Green-Kubo simulations are performed to evaluate the lattice thermal conductivity for single crystals of the ultra high temperature ceramics ZrB{sub 2} and HfB{sub 2}. 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. Results for temperatures from 300K to 1000K are presented.

  11. Simulation of forced convection in a channel with nanofluid by the lattice Boltzmann method

    PubMed Central

    2013-01-01

    This paper presents a numerical study of the thermal performance of fins mounted on the bottom wall of a horizontal channel and cooled with either pure water or an Al2O3-water nanofluid. The bottom wall of the channel is heated at a constant temperature and cooled by mixed convection of laminar flow at a relatively low temperature. The results of the numerical simulation indicate that the heat transfer rate of fins is significantly affected by the Reynolds number (Re) and the thermal conductivity of the fins. The influence of the solid volume fraction on the increase of heat transfer is more noticeable at higher values of the Re. PMID:23594696

  12. 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.

  13. CROSS-DISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY: Lattice Dynamical Simulation of Guest-Host Interaction in N2 Clathrate Hydrate

    NASA Astrophysics Data System (ADS)

    Liu, Zheng-Bo; Dong, Shun-Le; Wang, Lin

    2008-07-01

    We perform the lattice dynamical simulation studies of hydrate host lattice interacting with Xe, Ar, and N2 atoms/molecules. The calculated results show that the well-defined peaks (2.0meV and 3.8meV) and another peak (6.2meV) are assigned to the vibrations of N2 molecules in large and small cages, respectively It is confirmed that the double N2 molecule occupancies of large cage lead to filling of the mode gap between the small cage and the large cage.

  14. 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

  15. 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.

  16. Rotation of Lipids in Membranes: Molecular Dynamics Simulation, 31P Spin-Lattice Relaxation, and Rigid-Body Dynamics

    PubMed Central

    Klauda, Jeffery B.; Roberts, Mary F.; Redfield, Alfred G.; Brooks, Bernard R.; Pastor, Richard W.

    2008-01-01

    Molecular dynamics simulations and 31P-NMR spin-lattice (\\documentclass[10pt]{article} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{pmc} \\usepackage[Euler]{upgreek} \\pagestyle{empty} \\oddsidemargin -1.0in \\begin{document} \\begin{equation*}R_{1}\\end{equation*}\\end{document}) relaxation rates from 0.022 to 21.1 T of fluid phase dipalmitoylphosphatidylcholine bilayers are compared. Agreement between experiment and direct prediction from simulation indicates that the dominant slow relaxation (correlation) times of the dipolar and chemical shift anisotropy spin-lattice relaxation are ∼10 ns and 3 ns, respectively. Overall reorientation of the lipid body, consisting of the phosphorus, glycerol, and acyl chains, is well described within a rigid-body model. Wobble, with \\documentclass[10pt]{article} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{pmc} \\usepackage[Euler]{upgreek} \\pagestyle{empty} \\oddsidemargin -1.0in \\begin{document} \\begin{equation*}D_{{\\bot}}=\\end{equation*}\\end{document} 1–2 × 108 s−1, is the primary component of the 10 ns relaxation; this timescale is consistent with the tumbling of a lipid-sized cylinder in a medium with the viscosity of liquid hexadecane. The value for \\documentclass[10pt]{article} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{pmc} \\usepackage[Euler]{upgreek} \\pagestyle{empty} \\oddsidemargin -1.0in \\begin{document} \\begin{equation*}D_{{\\Vert}},\\end{equation*}\\end{document} the diffusion constant for rotation about the long axis of the lipid body, is difficult to determine precisely because of averaging by fast motions and wobble; it is tentatively estimated to be 1 × 107 s−1. The resulting D‖/D⊥

  17. Lattice expansion by intrinsic defects in uranium by molecular dynamics simulation

    NASA Astrophysics Data System (ADS)

    Li, Yangzhong; Chernatynskiy, Aleksandr; Kennedy, J. Rory; Sinnott, Susan B.; Phillpot, Simon R.

    2016-07-01

    A re-formulated and re-parameterized interatomic potential for uranium metal in the Charge-Optimized Many-Body (COMB) formalism is presented. Most physical properties of the orthorhombic α and bcc γ phases are accurately reproduced. In particular, this potential can reproduce the negative thermal expansion of the b axis in α-U while keeping this phase as the most stable phase at low temperatures, in accord with experiment. Most of the volume expansion in α-U by intrinsic defects is shown to come from the b axis, due to the formation of prismatic loops normal to this direction. Glide dislocation loops forming stacking faults are also observed. Structures of both loop types are analyzed. An expansion simulation is conducted and the results are verified by using the Norgett-Robinson-Torrens model. Rather than forming extended defect structures as in α-U, the γ phase forms only isolated defects and thus results in a much smaller and isotropic expansion.

  18. Lattice Boltzmann simulations of supercritical CO2-water drainage displacement in porous media: CO2 saturation and displacement mechanism.

    PubMed

    Yamabe, Hirotatsu; Tsuji, Takeshi; Liang, Yunfeng; Matsuoka, Toshifumi

    2015-01-01

    CO2 geosequestration in deep aquifers requires the displacement of water (wetting phase) from the porous media by supercritical CO2 (nonwetting phase). However, the interfacial instabilities, such as viscous and capillary fingerings, develop during the drainage displacement. Moreover, the burstlike Haines jump often occurs under conditions of low capillary number. To study these interfacial instabilities, we performed lattice Boltzmann simulations of CO2-water drainage displacement in a 3D synthetic granular rock model at a fixed viscosity ratio and at various capillary numbers. The capillary numbers are varied by changing injection pressure, which induces changes in flow velocity. It was observed that the viscous fingering was dominant at high injection pressures, whereas the crossover of viscous and capillary fingerings was observed, accompanied by Haines jumps, at low injection pressures. The Haines jumps flowing forward caused a significant drop of CO2 saturation, whereas Haines jumps flowing backward caused an increase of CO2 saturation (per injection depth). We demonstrated that the pore-scale Haines jumps remarkably influenced the flow path and therefore equilibrium CO2 saturation in crossover domain, which is in turn related to the storage efficiency in the field-scale geosequestration. The results can improve our understandings of the storage efficiency by the effects of pore-scale displacement phenomena. PMID:25427299

  19. 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.

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

    PubMed

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

    2015-12-01

    In microfluidics, two important factors responsible for the differences between the characteristics of the flow and heat transfer in microchannels and conventional channels are rarefaction and surface roughness which are studied in the present work. An incompressible gas flow in a microchannel is simulated two dimensionally using the lattice Boltzmann method. The flow is in the slip regime and surface roughness is modeled by both regular and Gaussian random distribution of rectangular modules. The effects of relative surface roughness height and Knudsen number on gaseous flow and heat transfer are studied. It was shown that as the relative roughness height increases, the Poiseuille number increases and the Nusselt number has a decreasing or increasing trend, depending on the degree of rarefaction. A comparison between the flow and heat transfer characteristics in regular and random distribution of surface roughness demonstrates that in regular roughness, circular flows are more pronounced; Poiseuille number is higher and Nusselt number is lower than that of its equivalent random roughness. PMID:26764830

  1. 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.

  2. 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.

  3. Optical lattice quantum simulator for quantum electrodynamics in strong external fields: spontaneous pair creation and the Sauter-Schwinger effect

    NASA Astrophysics Data System (ADS)

    Szpak, N.; Schützhold, R.

    2012-03-01

    The spontaneous creation of electron-positron pairs out of the vacuum due to a strong electric field is a spectacular manifestation of the relativistic energy-momentum relation for the Dirac fermions. This fundamental prediction of quantum electrodynamics has not yet been confirmed experimentally, as the generation of a sufficiently strong electric field extending over a large enough space-time volume still presents a challenge. Surprisingly, distant areas of physics may help us to circumvent this difficulty. In condensed matter and solid state physics (areas commonly considered as low-energy physics), one usually deals with quasi-particles instead of real electrons and positrons. Since their mass gap can often be freely tuned, it is much easier to create these light quasi-particles by an analogue of the Sauter-Schwinger effect. This motivates our proposal for a quantum simulator in which excitations of ultra-cold atoms moving in a bichromatic optical lattice represent particles and antiparticles (holes) satisfying a discretized version of the Dirac equation together with fermionic anti-commutation relations. Using the language of second quantization, we are able to construct an analogue of the spontaneous pair creation which can be realized in an (almost) table-top experiment.

  4. 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

  5. Quantum simulation of exotic PT -invariant topological nodal loop bands with ultracold atoms in an optical lattice

    NASA Astrophysics Data System (ADS)

    Zhang, Dan-Wei; Zhao, Y. X.; Liu, Rui-Bin; Xue, Zheng-Yuan; Zhu, Shi-Liang; Wang, Z. D.

    2016-04-01

    Since the well-known PT symmetry has its fundamental significance and implication in physics, where PT denotes a joint operation of space inversion P and time reversal T , it is important and intriguing to explore exotic PT -invariant topological metals and to physically realize them. Here we develop a theory for a different type of topological metals that are described by a two-band model of PT -invariant topological nodal loop states in a three-dimensional Brillouin zone, with the topological stability being revealed through the PT -symmetry-protected nontrivial Z2 topological charge even in the absence of both P and T symmetries. Moreover, the gapless boundary modes are demonstrated to originate from the nontrivial topological charge of the bulk nodal loop. Based on these exact results, we propose an experimental scheme to realize and to detect tunable PT -invariant topological nodal loop states with ultracold atoms in an optical lattice, in which atoms with two hyperfine spin states are loaded in a spin-dependent three-dimensional optical lattice and two pairs of Raman lasers are used to create out-of-plane spin-flip hopping with site-dependent phase. It is shown that such a realistic cold-atom setup can yield topological nodal loop states, having a tunable band-touching ring with the twofold degeneracy in the bulk spectrum and nontrivial surface states. The nodal loop states are actually protected by the combined PT symmetry and are characterized by a Z2-type invariant (or topological charge), i.e., a quantized Berry phase. Remarkably, we demonstrate with numerical simulations that (i) the characteristic nodal ring can be detected by measuring the atomic transfer fractions in a Bloch-Zener oscillation; (ii) the topological invariant may be measured based on the time-of-flight imaging; and (iii) the surface states may be probed through Bragg spectroscopy. The present proposal for realizing topological nodal loop states in cold-atom systems may provide a unique

  6. Numerical Simulation of Boiling Two-Phase Flow in Tight-Lattice Rod Bundle by 3-Dimensional Two-Fluid Model Code ACE-3D

    NASA Astrophysics Data System (ADS)

    Yoshida, Hiroyuki; Misawa, Takeharu; Takase, Kazuyuki

    Two-fluid model can simulate two-phase flow by computational cost less than detailed two-phase flow simulation method such as interface tracking method or particle interaction method. Therefore, two-fluid model is useful for thermal hydraulic analysis in large-scale domain such as a rod bundle. Japan Atomic Energy Agency (JAEA) develops three dimensional two-fluid model analysis code ACE-3D that adopts boundary fitted coordinate system in order to simulate complex shape flow channel. In this paper, boiling two-phase flow analysis in a tight-lattice rod bundle was performed by ACE-3D code. The parallel computation using 126 CPUs was applied to this analysis. In the results, the void fraction, which distributes in outermost region of rod bundle, is lower than that in center region of rod bundle. The tendency of void fraction distribution agreed with the measurement results by neutron radiography qualitatively. To evaluate effects of two-phase flow model used in ACE-3D code, numerical simulation of boiling two-phase in tight-lattice rod bundle with no lift force model was also performed. From the comparison of calculated results, it was concluded that the effects of lift force model were not so large for overall void fraction distribution of tight-lattice rod bundle. However, the lift force model is important for local void fraction distribution of fuel bundles.

  7. Curvature estimation from a volume-of-fluid indicator function for the simulation of surface tension and wetting with a free-surface lattice Boltzmann method

    NASA Astrophysics Data System (ADS)

    Bogner, Simon; Rüde, Ulrich; Harting, Jens

    2016-04-01

    The free surface lattice Boltzmann method (FSLBM) is a combination of the hydrodynamic lattice Boltzmann method with a volume-of-fluid (VOF) interface capturing technique for the simulation of incompressible free surface flows. Capillary effects are modeled by extracting the curvature of the interface from the VOF indicator function and imposing a pressure jump at the free boundary. However, obtaining accurate curvature estimates from a VOF description can introduce significant errors. This article reports numerical results for three different surface tension models in standard test cases and compares the according errors in the velocity field (spurious currents). Furthermore, the FSLBM is shown to be suited to simulate wetting effects at solid boundaries. To this end, a new method is developed to represent wetting boundary conditions in a least-squares curvature reconstruction technique. The main limitations of the current FSLBM are analyzed and are found to be caused by its simplified advection scheme. Possible improvements are suggested.

  8. Two-dimensional lattice-Boltzmann simulation of size exclusion effects during colloidal transport in pore-scale flow channels

    SciTech Connect

    H. Basagaoglu; Meakin, P.; S. Succi; Redden, George D; T.R. Ginn

    2008-05-01

    Experimental investigations indicate that colloidal particles are transported more rapidly than soluble tracers through porous and fractured media. The prevailing in- terpretation is that colloids are confined to larger pores, larger channels or regions within channels where flow is more rapid. A lattice-Boltzmann modeling approach was used to analyze how size-dependent exclusion from low velocity fields in chan- nels can lead to accelerated transport of an inert non-Brownian colloidal particle in low-Reynolds number flows in two-dimensional smooth-walled and rough-walled channels. The simulations were based on pore-scale particle-fluid hydrodynamics without direct interactions between the particle surface and the channel surface. For the smooth-walled channel, the particle consistently drifted towards the center- line and traveled faster than the average fluid velocity. In rough-walled channels, differences between the velocity of the particle and the average velocity of the fluid displayed stronger variations than in the smooth-walled channel. Surface roughness increased the residence time of the particle in the flow channel and modified its trajectories differently in each flow regime. The final position (at the channel exit) and the average velocity of the particle in the rough-walled flow channel were sen- sitive to the release location of the particle, the flow strength, and the magnitude of the surface roughness in the channel. Under all flow conditions investigated, a large particle had a longer residence time in rough-walled flow channels, but drifted Preprint submitted to Elsevier Science 19 September 2006 toward the centerline more strongly than a smaller particle as it approached the channel walls.

  9. Lattice QCD for parallel computers

    NASA Astrophysics Data System (ADS)

    Quadling, Henley Sean

    Lattice QCD is an important tool in the investigation of Quantum Chromodynamics (QCD). This is particularly true at lower energies where traditional perturbative techniques fail, and where other non-perturbative theoretical efforts are not entirely satisfactory. Important features of QCD such as confinement and the masses of the low lying hadronic states have been demonstrated and calculated in lattice QCD simulations. In calculations such as these, non-lattice techniques in QCD have failed. However, despite the incredible advances in computer technology, a full solution of lattice QCD may still be in the too-distant future. Much effort is being expended in the search for ways to reduce the computational burden so that an adequate solution of lattice QCD is possible in the near future. There has been considerable progress in recent years, especially in the research of improved lattice actions. In this thesis, a new approach to lattice QCD algorithms is introduced, which results in very significant efficiency improvements. The new approach is explained in detail, evaluated and verified by comparing physics results with current lattice QCD simulations. The new sub-lattice layout methodology has been specifically designed for current and future hardware. Together with concurrent research into improved lattice actions and more efficient numerical algorithms, the very significant efficiency improvements demonstrated in this thesis can play an important role in allowing lattice QCD researchers access to much more realistic simulations. The techniques presented in this thesis also allow ambitious QCD simulations to be performed on cheap clusters of commodity computers.

  10. Pore-scale analysis of Newtonian flow in the explicit geometry of vertebral trabecular bones using lattice Boltzmann simulation.

    PubMed

    Zeiser, T; Bashoor-Zadeh, M; Darabi, A; Baroud, G

    2008-02-01

    The geometric and transport properties of trabecular bone are of particular interest for medical engineers active in orthopaedic applications and more specifically in hard tissue implantations. This article resorts to computational methods to provide some understanding of the geometric and transport properties of vertebral trabecular bone. A fuzzy distance transform algorithm was used for geometric analysis on the pore scale, and a lattice Boltzmann method (LBM) for the simulation of flow on the same scale. The transport properties of bone including the pressure drop, elongation, and shear component of dissipated energy, and the tortuosity of the bone geometry were extracted from the results of the LBM flow simulations. Whenever suitable, dimensionless numbers were used for the analysis of the data. The average pore size and distribution of the bone were found to be 746 microm and between 75 and 2940 microm, respectively. The permeability of the flow in the cavities of the specific bone sample was found to be 5.05 x 10(-8) m2 for the superior-inferior direction which was by a factor of 1.5-1.7 higher than the permeability in the other two anatomical directions (anterior-posterior). These findings are consistent with experimental results found 3 years prior independently. Tortuosity values approached 1.05 for the superior-inferior direction, and 1.13 and 1.11 for the other two perpendicular directions. The low tortuosities result mainly from the large bone porosity of 0.92. The flow on the pore scale seems to be shear dominated but 30 per cent of the energy dissipation was because of elongational effects. The converging and diverging geometry of the bone explains the significant elongation and deformation of the fluid elements. The transition from creeping flow (the Darcy regime), which is of interest to vertebral augmentation and this study, to the laminar region with significant inertia effects took place at a Reynolds number of about 1-10, as usual for porous

  11. 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

  12. Evaluation of the use of color-set geometry during lattice physics constants generation for boiling water reactor simulation

    SciTech Connect

    Evans, S.; Ivanov, K.

    2013-07-01

    Current methods for BWR nuclear design and analysis consist of using lattice physics neutron transport methods to generate the two-group homogenized cross-sections that are then used in a nodal diffusion theory code. The lattice transport solutions are performed for a single assembly with reflective boundary conditions, which is a practical approximation. A method is developed to account for assembly exposure distributions (environment) in the core within the lattice transport calculations with the use of color-sets (2x2) geometry. The loading pattern is examined and an appropriate number of characteristic color-set cells are selected for analysis. Treatment of the co-resident exposed fuel within this method is also presented. The calculation process was followed for a recent BWR cycle design with comparisons being performed on both a lattice and core-wide basis to evaluate the proposed method. The lattice based comparisons show noticeable differences in the pin power distribution predictions, which require further investigation to see how this translates into core performance calculations. The core-wide comparisons show minor differences and are generally in a good agreement, which is expected with this small perturbation. A slight improvement was noticed in the reduction of the power distribution uncertainty. However, given the additional amount of work and computer run time increase, further evaluation, especially of core pin power predictions, is needed to consider this method for production level design and safety analysis calculations. (authors)

  13. Immersed boundary-lattice Boltzmann method for simulation of muco-ciliary transport: effect of mucus depth at various amounts of cilia beat frequency

    NASA Astrophysics Data System (ADS)

    Shahmardan, M. M.; Sedaghat, M. H.; Norouzi, M.; Nazari, M.

    2015-12-01

    Numerical simulation based on immersed boundary-lattice Boltzmann method has been employed to study 2D muco-ciliary transport problem. The periciliary liquid (PCL) and mucus layers in this study are considered as the Newtonian and viscoelastic fluid respectively. An Oldroyd-B model is used as the constitutive equations of mucus layer. To simulate accurate effects of the cilia and PCL-mucus interface on the fluid, immersed boundary method is used. Numerical simulations have been performed to investigate the effects of mucus depth on the muco-ciliary clearance at various values of cilia beat frequencies. Our results show that, by increasing mucus depth, which results from air pollution and smoking, mean mucus velocity decreases. But it can be completely modified by increasing cilia beat frequency and the cilia beat frequency has great effect on the muco-ciliary clearance.

  14. Monte Carlo simulation of the classical two-dimensional one component plasma. [thermodynamic properties and lattice dynamics in the liquid and solid phases

    NASA Technical Reports Server (NTRS)

    Gann, R. C.; Chakravarty, S.; Chester, G. V.

    1978-01-01

    Monte Carlo simulation, lattice dynamics in the harmonic approximation, and solution of the hypernetted chain equation were used to study the classical two-dimensional one component plasma. The system consists of a single species of charged particles immersed in a uniform neutralizing background. The particles interact via a l/r potential, where r is the two dimensional separation. Equations of state were calculated for both the liquid and solid phases. Results of calculation of the thermodynamic functions and one and two particle correlation functions are presented.

  15. Lattice QCD

    SciTech Connect

    Bornyakov, V.G.

    2005-06-01

    Possibilities that are provided by a lattice regularization of QCD for studying nonperturbative properties of QCD are discussed. A review of some recent results obtained from computer calculations in lattice QCD is given. In particular, the results for the QCD vacuum structure, the hadron mass spectrum, and the strong coupling constant are considered.

  16. Investigating the magnetovolume effect in isotropic body-centered-cubic iron using spin-lattice dynamics simulations

    SciTech Connect

    Chui, C. P.; Zhou, Yan

    2014-08-15

    The understanding of the magnetovolume effect lacks explicit consideration of spin-lattice coupling at the atomic level, despite abundant theoretical and experimental studies throughout the years. This research gap is filled by the recently developed spin-lattice dynamics technique implemented in this study, which investigates the magnetovolume effect of isotropic body-centered-cubic (BCC) iron, a topic that has previously been subject to macroscopic analysis only. This approach demonstrates the magnetic anomaly followed by the volumetric changes associated with the effect, each characterized by the corresponding field-induced inflection temperature. The temperature of the heat capacity peaks is useful in determining the temperature for retarding the atomic volume increase. Moreover, this work shows the correlation between the effects of temperature and field strength in determining the equilibrium atomic volume of a ferromagnetic material under a magnetic field.

  17. A Lattice Boltzmann-Immersed Boundary method to simulate the fluid interaction with moving and slender flexible objects

    NASA Astrophysics Data System (ADS)

    Favier, Julien; Revell, Alistair; Pinelli, Alfredo

    2014-03-01

    A numerical approach based on the Lattice Boltzmann and Immersed Boundary methods is proposed to tackle the problem of the interaction of moving and/or deformable slender solids with an incompressible fluid flow. The method makes use of a Cartesian uniform lattice that encompasses both the fluid and the solid domains. The deforming/moving elements are tracked through a series of Lagrangian markers that are embedded in the computational domain. Differently from classical projection methods applied to advance in time the incompressible Navier-Stokes equations, the baseline Lattice Boltzmann fluid solver is free from pressure corrector step, which is known to affect the accuracy of the boundary conditions. Also, in contrast to other immersed boundary methods proposed in the literature, the proposed algorithm does not require the introduction of any empirical parameter. In the case of rigid bodies, the position of the markers delimiting the surface of an object is updated by tracking both the position of the centre of mass of the object and its rotation using Newton's laws and the conservation of angular momentum. The dynamics of a flexible slender structure is determined as a function of the forces exerted by the fluid, its flexural rigidity and the tension necessary to enforce the filament inextensibility. For both rigid and deformable bodies, the instantaneous no-slip and impermeability conditions on the solid boundary are imposed via external and localised body forces which are consistently introduced into the Lattice Boltzmann equation. The validation test-cases for rigid bodies include the case of an impulsively started plate and the sedimentation of particles under gravity in a fluid initially at rest. For the case of deformable slender structures we consider the beating of both a single filament and a pair filaments induced by the interaction with an incoming uniformly streaming flow.

  18. Bottom-Hadron Mass Splittings from Static-Quark Action on 2+1-Flavor Lattices

    SciTech Connect

    Huey-Wen Lin, Saul D. Cohen, Nilmani Mathur, Kostas Orginos

    2009-09-01

    We calculate bottom-baryon mass splittings using full QCD with 2+1 flavors of dynamical Kogut-Susskind sea quarks and domain-wall valence quarks along with a static heavy quark on a lattice of spatial volume of $(\\sim 2.5\\mbox{ fm})^3$ with lattice spacing of about 0.124~fm over a range of pion masses as low as 291~MeV. We calculate the mass splittings of bottom hadrons with respect to $B_d$ and $\\Lambda_b$. Our results are in agreement with experimental observations and other lattice calculations, within our statistical and systematic errors. In particular, we find the mass of the $\\Omega_b$ to be consistent with the recent CDF measurement. We also predict the mass for the as yet unobserved $\\Xi^\\prime_b$ to be 5955(27)~MeV.

  19. Comparison of the Shan-Chen and Color-Fluid Models in Lattice Boltzmann Simulation of Two-Phase Flow in Porous Media

    NASA Astrophysics Data System (ADS)

    Chen, Y.; Valocchi, A. J.; Kohanpur, A. H.; Freiburg, J. T.

    2015-12-01

    Direct numerical simulation of multiphase flow in porous media is an important tool for understanding pore-scale processes affecting transport and fate of supercritical CO2 in saline reservoirs. The lattice Boltzmann method, based on microscopic models and mesoscopic kinetic equations, is particularly well suited for fluid flow simulations involving interfacial dynamics and complex boundaries. In this study, we compare the Shan-Chen and color-fluid model in lattice Boltzmann simulation of multiphase flow in porous media. The original models were proposed two decades ago, and suffer from significant spurious currents as well as other numerical limitations. Therefore, the latest developments of the two models are employed, which allows consideration of density and viscosity contrasts relevant to geological sequestration in saline reservoirs. Previous studies of the comparison of the two models were mostly done in simple geometries, and demonstrated that the Shan-Chen model suffered from more serious numerical errors than the color-fluid model, although the latter is more computationally demanding. The real impact on multiphase flow in porous media has not been studied in detail. In this investigation, we employ realistic fluid parameters and perform numerical simulations in geometries based on micro-CT images of rock cores. The fluid displacement patterns and the relative permeability obtained by simulations will be used to evaluate the two models. The computational cost of the two models will also be presented for comparison. This work was supported as part of the Center for Geologic Storage of CO2, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science.

  20. Optical Abelian lattice gauge theories

    SciTech Connect

    Tagliacozzo, L.; Celi, A.; Zamora, A.; Lewenstein, M.

    2013-03-15

    We discuss a general framework for the realization of a family of Abelian lattice gauge theories, i.e., link models or gauge magnets, in optical lattices. We analyze the properties of these models that make them suitable for quantum simulations. Within this class, we study in detail the phases of a U(1)-invariant lattice gauge theory in 2+1 dimensions, originally proposed by P. Orland. By using exact diagonalization, we extract the low-energy states for small lattices, up to 4 Multiplication-Sign 4. We confirm that the model has two phases, with the confined entangled one characterized by strings wrapping around the whole lattice. We explain how to study larger lattices by using either tensor network techniques or digital quantum simulations with Rydberg atoms loaded in optical lattices, where we discuss in detail a protocol for the preparation of the ground-state. We propose two key experimental tests that can be used as smoking gun of the proper implementation of a gauge theory in optical lattices. These tests consist in verifying the absence of spontaneous (gauge) symmetry breaking of the ground-state and the presence of charge confinement. We also comment on the relation between standard compact U(1) lattice gauge theory and the model considered in this paper. - Highlights: Black-Right-Pointing-Pointer We study the quantum simulation of dynamical gauge theories in optical lattices. Black-Right-Pointing-Pointer We focus on digital simulation of abelian lattice gauge theory. Black-Right-Pointing-Pointer We rediscover and discuss the puzzling phase diagram of gauge magnets. Black-Right-Pointing-Pointer We detail the protocol for time evolution and ground-state preparation in any phase. Black-Right-Pointing-Pointer We provide two experimental tests to validate gauge theory quantum simulators.

  1. Lattice Thermal Conductivity of Ultra High Temperature Ceramics (UHTC) ZrB2 and HfB2 from Atomistic Simulations

    NASA Technical Reports Server (NTRS)

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

    2011-01-01

    Ultra high temperature ceramics (UHTC) including ZrB2 and HfB2 are candidate materials for applications in extreme environments because of their high melting point, good mechanical properties and reasonable oxidation resistance. Unlike many ceramics, these materials have high thermal conductivity which can be advantageous, for example, to reduce thermal shock. Recently, we developed Tersoff style interatomic 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. Results at room temperature and at elevated temperatures will be reported.

  2. Nucleon to delta electromagnetic transition form factors in lattice QCD

    SciTech Connect

    Alexandrou, C.; Koutsou, G.; Neff, H.; Negele, J. W.; Schroers, W.; Tsapalis, A.

    2008-04-15

    The electromagnetic nucleon to {delta} transition form factors are evaluated using two degenerate flavors of dynamical Wilson fermions and using dynamical sea staggered fermions with domain-wall valence quarks. The two subdominant quadrupole form factors are evaluated for the first time in full QCD to sufficient accuracy to exclude a zero value, which is taken as a signal for deformation in the nucleon-{delta} system. For the Coulomb quadrupole form factor the unquenched results begin to deviate from the quenched results at low q{sup 2} indicating that dynamical lattice results are closer to experiment. This can be taken as a first confirmation of the expected importance of pion cloud contributions on this quantity.

  3. Advances in lattice gauge theory

    SciTech Connect

    Duke, D.W.; Owens, J.F.

    1985-01-01

    This book presents papers on advances in lattice gauge theory. Topics covered include fermion Monte Carlo algorithms, portrait of a proton, critical behavior in QCD, the standard Higgs-model on the lattice, analytic calculation of mass gaps, and simulation of discrete Euclidean quantum gravity.

  4. Statistical mechanical lattice models of endohedral and exohedral xenon adsorption in carbon nanotubes and comparison with Monte-Carlo simulations

    NASA Astrophysics Data System (ADS)

    Dunne, Lawrence J.; Manos, George; Rekabi, Mahdi

    2009-01-01

    Adsorption of xenon in carbon nanotubes has been investigated by Kuznetsova et al. [A. Kuznetsova, J.T. Yates Jr., J. Liu, R.E. Smalley, J. Chem. Phys. 112 (2000) 9590] and Simonyan et al. [V. Simonyan, J.K. Johnson, A Kuznetsova, J.T. Yates Jr., J. Chem. Phys. 114 (2001) 4180] where endohedral adsorption isotherms show a step-like structure. A matrix method is used for calculation of the statistical mechanics of a lattice model of xenon endohedral adsorption which reproduces the isotherm structure while exohedral adsorption is treated by mean-field theory.

  5. 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.

  6. Coupled Rapid Cell and Lattice Boltzmann Models to Simulate Hydrodynamics of Bacterial Transport in Response to Chemoattractant Gradients in Confined Domains

    NASA Astrophysics Data System (ADS)

    McKay, Cameron; Nguyen, Hoa; Basagaoglu, Hakan; Carpenter, Alexander; Succi, Sauro; Healy, Frank

    2015-11-01

    The Rapid Cell (RC) model was developed to simulate motility and adaptation dynamics of flagellar bacterial chemotaxis in environments with spatiotemporal variations in chemoattractant gradients. RC is best suited to motility studies in unbounded domains within non-fluid environments; this limits its use as a simulation tool. In this study, we eliminate these constraints by dynamically coupling RC with the colloidal lattice-Boltzmann (LB) model, a versatile tool for simulating transport of particles (e.g., surrogate bacteria) of distinct shapes and finite sizes in transient flow fields in geometrically complex microchannels. This was accomplished by tracking positions of chemoreceptor clusters on the particle surface that vary with particle angular and translational velocities, and by including additional forces and torques due to particles tumbling and to running motions in particle force-balance and torque-balance equations. The coupled RC-LB model successfully simulated transport of multiple particles in confined domains with single- or multi-attractant sources in a variety of settings. The coupled RC-LB model represents a first step toward development of a new modeling capability to simulate chemotaxis-driven bacterial transport in a network of geometrically irregular flow channels typically observed in tumor vasculature in the context of targeted drug delivery.

  7. Lattice Cubes

    ERIC Educational Resources Information Center

    Parris, Richard

    2011-01-01

    Given a segment that joins two lattice points in R[superscript 3], when is it possible to form a lattice cube that uses this segment as one of its twelve edges? A necessary and sufficient condition is that the length of the segment be an integer. This paper presents an algorithm for finding such a cube when the prime factors of the length are…

  8. Three-dimensional fluid flow simulation into a rectangular channel with partitions using the lattice-Boltzmann method

    NASA Astrophysics Data System (ADS)

    Boutra, Abdelkader; Ragui, Karim; Bennacer, Rachid; Benkahla, Youb K.

    2016-05-01

    In this paper, we investigate numerically the 3D dimensional laminar flow of an incompressible Newtonian fluid into a rectangular channel, including several blocks mounted on the lower and upper walls. To do so, a numerical code based on the lattice Boltzmann method is utilized and it has been validated after comparison between the present results and those of the literature. The adiabatic partitions are arranged in three different manners: in the first one; and by using two blocks, these latter are mounted the one against the other. In the second, the bottom block is disposed next to the flow entry. Whereas, in the third; three parallel (or alternative) blocks are taking place the one close to the other at an equal distance. Regarding the Reynolds number and the partitions' distance effects on the fluid flow inside the channel, our phenomenon is widely analyzed throughout streamlines and velocity profiles, with special attention to the partitions' arrangement and the global drop pressure. It is to denote that the three dimensions D3Q19 model is adopted in this work, based on a cubic lattice, where each pattern of the latter is characterized by nineteen discrete speeds. Contribution to the topical issue "Materials for Energy Harvesting, Conversion and Storage (ICOME 2015) - Elected submissions", edited by Jean-Michel Nunzi, Rachid Bennacer and Mohammed El Ganaoui

  9. Monte Carlo simulations of polymers with nearest- and next nearest-neighbor interactions on square and cubic lattices

    NASA Astrophysics Data System (ADS)

    Rodrigues, Nathann T.; Oliveira, Tiago J.

    2014-10-01

    We study a generalized interacting self-avoiding walk (ISAW) model with nearest- and next nearest-neighbor (NN and NNN) interactions on square and cubic lattices. In both dimensions, the phase diagrams show coil and globule phases separated by continuous transition lines. Along these lines, we calculate the metric νt, crossover ϕt and entropic γt exponents, all of them in good agreement with the exact values of the Θ universality class. Therefore, the introduction of NNN interactions does not change the class of the ISAW model, which still exists even for repulsive forces. The growth parameters μt are shown to change monotonically with temperature along the Θ-lines. In the square lattice, the Θ-line has an almost linear behavior, which was not found in the cubic one. Although the region of repulsive NNN interactions, with attractive NN ones, leads to stiff polymers, no evidence of a transition to a crystalline phase was found.

  10. Residual meson-meson interaction from lattice gauge simulation in a simple QED{sub 2+1} model

    SciTech Connect

    J. Canosa; H. Fiebig

    1995-08-01

    The residual interaction for a meson-meson system is computed utilizing the cumulant, or cluster, expansion of the momentum-space time correlation matrix. The cumulant expansion serves to define asymptotic, or free, meson-meson operators. The definition of an effective interaction is then based on a comparison of the full (interacting) and the free (noninteracting) time correlation matrices. The proposed method, which may straight forwardly be transcribed to other hadron-hadron systems, here is applied to a simple 2+1 dimensional U(1) lattice gauge model tuned such that it is confining. Fermions are treated in the staggered scheme. The effective interaction exhibits a repulsive core and attraction at intermediate relative distances. These findings are consistent with an earlier study of the same model utilizing L{umlt u}scher's method where scattering phase shifts are obtained directly.

  11. 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.

  12. Fully relativistic lattice Boltzmann algorithm

    SciTech Connect

    Romatschke, P.; Mendoza, M.; Succi, S.

    2011-09-15

    Starting from the Maxwell-Juettner equilibrium distribution, we develop a relativistic lattice Boltzmann (LB) algorithm capable of handling ultrarelativistic systems with flat, but expanding, spacetimes. The algorithm is validated through simulations of a quark-gluon plasma, yielding excellent agreement with hydrodynamic simulations. The present scheme opens the possibility of transferring the recognized computational advantages of lattice kinetic theory to the context of both weakly and ultrarelativistic systems.

  13. Lattice Boltzmann Stokesian dynamics.

    PubMed

    Ding, E J

    2015-11-01

    Lattice Boltzmann Stokesian dynamics (LBSD) is presented for simulation of particle suspension in Stokes flows. This method is developed from Stokesian dynamics (SD) with resistance and mobility matrices calculated using the time-independent lattice Boltzmann algorithm (TILBA). TILBA is distinguished from the traditional lattice Boltzmann method (LBM) in that a background matrix is generated prior to the calculation. The background matrix, once generated, can be reused for calculations for different scenarios, thus the computational cost for each such subsequent calculation is significantly reduced. The LBSD inherits the merits of the SD where both near- and far-field interactions are considered. It also inherits the merits of the LBM that the computational cost is almost independent of the particle shape. PMID:26651812

  14. Lattice Boltzmann Stokesian dynamics

    NASA Astrophysics Data System (ADS)

    Ding, E. J.

    2015-11-01

    Lattice Boltzmann Stokesian dynamics (LBSD) is presented for simulation of particle suspension in Stokes flows. This method is developed from Stokesian dynamics (SD) with resistance and mobility matrices calculated using the time-independent lattice Boltzmann algorithm (TILBA). TILBA is distinguished from the traditional lattice Boltzmann method (LBM) in that a background matrix is generated prior to the calculation. The background matrix, once generated, can be reused for calculations for different scenarios, thus the computational cost for each such subsequent calculation is significantly reduced. The LBSD inherits the merits of the SD where both near- and far-field interactions are considered. It also inherits the merits of the LBM that the computational cost is almost independent of the particle shape.

  15. FUNDAMENTAL AREAS OF PHENOMENOLOGY (INCLUDING APPLICATIONS): Lattice Boltzmann Simulation of the Cross Flow Over a Cantilevered and Longitudinally Vibrating Circular Cylinder

    NASA Astrophysics Data System (ADS)

    Xia, Yong; Lu, De-Tang; Liu, Yang; Xu, You-Sheng

    2009-03-01

    The multiple-relaxation-time lattice Boltzmann method (MRT-LBM) is implemented to numerically simulate the cross flow over a longitudinal vibrating circular cylinder. This research is carried out on a three-dimensional (3D) finite cantilevered cylinder to investigate the effect of forced vibration on the wake characteristics and the 3D effect of a cantilevered cylinder. To meet the accuracy of this method, the present calculation is carried out at a low Reynolds number Re = 100, as well as to make the vibration obvious, we make the vibration strong enough. The calculation results indicate that the vibration has significant influence on the wake characteristics. When the vibrating is big enough, our early works show that the 2D vortex shedding would be locked up by vibration. Contrarily, this phenomenon would not appear in the present 3D case because of the end effect of the cantilevered cylinder.

  16. Solvent–amino acid interaction energies in three-dimensional-lattice Monte Carlo simulations of a model 27-mer protein: Folding thermodynamics and kinetics

    PubMed Central

    Leonhard, Kai; Prausnitz, John M.; Radke, Clayton J.

    2004-01-01

    Amino acid residue–solvent interactions are required for lattice Monte Carlo simulations of model proteins in water. In this study, we propose an interaction-energy scale that is based on the interaction scale by Miyazawa and Jernigan. It permits systematic variation of the amino acid–solvent interactions by introducing a contrast parameter for the hydrophobicity, Cs, and a mean attraction parameter for the amino acids, ω. Changes in the interaction energies strongly affect many protein properties. We present an optimized energy parameter set for best representing realistic behavior typical for many proteins (fast folding and high cooperativity for single chains). Our optimal parameters feature a much weaker hydrophobicity contrast and mean attraction than does the original interaction scale. The proposed interaction scale is designed for calculating the behavior of proteins in bulk and at interfaces as a function of solvent characteristics, as well as protein size and sequence. PMID:14739322

  17. Large-eddy simulations of 3D Taylor-Green vortex: comparison of Smoothed Particle Hydrodynamics, Lattice Boltzmann and Finite Volume methods

    NASA Astrophysics Data System (ADS)

    Kajzer, A.; Pozorski, J.; Szewc, K.

    2014-08-01

    In the paper we present Large-eddy simulation (LES) results of 3D Taylor- Green vortex obtained by the three different computational approaches: Smoothed Particle Hydrodynamics (SPH), Lattice Boltzmann Method (LBM) and Finite Volume Method (FVM). The Smagorinsky model was chosen as a subgrid-scale closure in LES for all considered methods and a selection of spatial resolutions have been investigated. The SPH and LBM computations have been carried out with the use of the in-house codes executed on GPU and compared, for validation purposes, with the FVM results obtained using the open-source CFD software OpenFOAM. A comparative study in terms of one-point statistics and turbulent energy spectra shows a good agreement of LES results for all methods. An analysis of the GPU code efficiency and implementation difficulties has been made. It is shown that both SPH and LBM may offer a significant advantage over mesh-based CFD methods.

  18. Lattice Boltzmann Simulation of Mixed Convection Heat Transfer in a Driven Cavity with Non-uniform Heating of the Bottom Wall

    NASA Astrophysics Data System (ADS)

    Soufiene, Bettaibi; Ezeddine, Sediki; Frédéric, Kuznik; Sauro, Succi

    2015-01-01

    The goal of this article is to study numerically the mixed convection in a differentially heated lid-driven cavity with non-uniform heating of the bottom wall. The velocity field is solved by a hybrid scheme with multiple relaxation time Lattice Boltzmann (MRT-LBM) model, while the temperature field is obtained by resolution of the energy balance equation using the finite difference method (FDM). First, the model is checked and validated using data from the literature. Validation of the present results with those available in the literature shows a good agreement. A good efficiency in time simulation is confirmed. Thereafter, the model has been applied to mixed convection in a driven cavity with non-uniform heating wall at the fixed Grashof number Gr = 106. It is found that, the heat transfer is weakened as the Richardson number is augmented. For Gr = 106, we note the appearance of secondary vortices at different positions of the cavity corners.

  19. Direct Comparisons among Fast Off-Lattice Monte Carlo Simulations, Integral Equation Theories, and Gaussian Fluctuation Theory for Disordered Symmetric Diblock Copolymers

    NASA Astrophysics Data System (ADS)

    Yang, Delian; Zong, Jing; Wang, Qiang

    2012-02-01

    Based on the same model system of symmetric diblock copolymers as discrete Gaussian chains with soft, finite-range repulsions as commonly used in dissipative-particle dynamics simulations, we directly compare, without any parameter-fitting, the thermodynamic and structural properties of the disordered phase obtained from fast off-lattice Monte Carlo (FOMC) simulations^1, reference interaction site model (RISM) and polymer reference interaction site model (PRISM) theories, and Gaussian fluctuation theory. The disordered phase ranges from homopolymer melts (i.e., where the Flory-Huggins parameter χ=0) all the way to the order-disorder transition point determined in FOMC simulations, and the compared quantities include the internal energy, entropy, Helmholtz free energy, excess pressure, constant-volume heat capacity, chain/block dimensions, and various structure factors and correlation functions in the system. Our comparisons unambiguously and quantitatively reveal the consequences of various theoretical approximations and the validity of these theories in describing the fluctuations/correlations in disordered diblock copolymers. [1] Q. Wang and Y. Yin, J. Chem. Phys., 130, 104903 (2009).

  20. Interaction-dependent photon-assisted tunneling in optical lattices: a quantum simulator of strongly-correlated electrons and dynamical Gauge fields

    NASA Astrophysics Data System (ADS)

    Bermudez, Alejandro; Porras, Diego

    2015-10-01

    We introduce a scheme that combines photon-assisted tunneling (PAT) by a moving optical lattice with strong Hubbard interactions, and allows for the quantum simulation of paradigmatic quantum many-body models. We show that, in a certain regime, this quantum simulator yields an effective Hubbard Hamiltonian with tunable bond-charge interactions, a model studied in the context of strongly-correlated electrons. In a different regime, we show how to exploit a correlated destruction of tunneling to explore Nagaoka ferromagnetism at finite Hubbard repulsion. By changing the photon-assisted tunneling parameters, we can also obtain a t-J model with independently controllable tunneling t, super-exchange interaction J, and even a Heisenberg-Ising anisotropy. Hence, the full phase diagram of this paradigmatic model becomes accessible to cold-atom experiments, departing from the region t\\gg J allowed by standard single-band Hubbard Hamiltonians in the strong-repulsion limit. We finally show that, by generalizing the PAT scheme, the quantum simulator yields models of dynamical Gauge fields, where atoms of a given electronic state dress the tunneling of the atoms with a different internal state, leading to Peierls phases that mimic a dynamical magnetic field.

  1. Simulation of copper-water nanofluid in a microchannel in slip flow regime using the lattice Boltzmann method with heat flux boundary condition

    NASA Astrophysics Data System (ADS)

    D'Orazio, A.; Nikkhah, Z.; Karimipour, A.

    2015-11-01

    Laminar forced convection heat transfer of water-Cu nanofluids in a microchannel is studied using the double population Thermal Lattice Boltzmann method (TLBM). The entering flow is at a lower temperature compared to the microchannel walls. The middle section of the microchannel is heated with a constant and uniform heat flux, simulated by means of the counter slip thermal energy boundary condition. Simulations are performed for nanoparticle volume fractions equal to 0.00%, 0.02% and 0.04% and slip coefficient equal to 0.001, 0.01 and 0.1. Reynolds number is equal to 1, 10 and 50.The model predictions are found to be in good agreement with earlier studies. Streamlines, isotherms, longitudinal variations of Nusselt number and slip velocity as well as velocity and temperature profiles for different cross sections are presented. The results indicate that LBM can be used to simulate forced convection for the nanofluid micro flows. They show that the microchannel performs better heat transfers at higher values of the Reynolds number. For all values of the Reynolds considered in this study, the average Nusselt number increases slightly as the solid volume fraction increases and the slip coefficient increases. The rate of this increase is more significant at higher values of the Reynolds number.

  2. Introduction to lattice gauge theory

    NASA Astrophysics Data System (ADS)

    Gupta, R.

    The lattice formulation of Quantum Field Theory (QFT) can be exploited in many ways. We can derive the lattice Feynman rules and carry out weak coupling perturbation expansions. The lattice then serves as a manifestly gauge invariant regularization scheme, albeit one that is more complicated than standard continuum schemes. Strong coupling expansions: these give us useful qualitative information, but unfortunately no hard numbers. The lattice theory is amenable to numerical simulations by which one calculates the long distance properties of a strongly interacting theory from first principles. The observables are measured as a function of the bare coupling g and a gauge invariant cut-off approx. = 1/alpha, where alpha is the lattice spacing. The continuum (physical) behavior is recovered in the limit alpha yields 0, at which point the lattice artifacts go to zero. This is the more powerful use of lattice formulation, so in these lectures the author focuses on setting up the theory for the purpose of numerical simulations to get hard numbers. The numerical techniques used in Lattice Gauge Theories have their roots in statistical mechanics, so it is important to develop an intuition for the interconnection between quantum mechanics and statistical mechanics.

  3. Inflection points of microcanonical entropy: Monte Carlo simulation of q state Potts model on a finite square lattice

    SciTech Connect

    Praveen, E. Satyanarayana, S. V. M.

    2014-04-24

    Traditional definition of phase transition involves an infinitely large system in thermodynamic limit. Finite systems such as biological proteins exhibit cooperative behavior similar to phase transitions. We employ recently discovered analysis of inflection points of microcanonical entropy to estimate the transition temperature of the phase transition in q state Potts model on a finite two dimensional square lattice for q=3 (second order) and q=8 (first order). The difference of energy density of states (DOS) Δ ln g(E) = ln g(E+ ΔE) −ln g(E) exhibits a point of inflexion at a value corresponding to inverse transition temperature. This feature is common to systems exhibiting both first as well as second order transitions. While the difference of DOS registers a monotonic variation around the point of inflexion for systems exhibiting second order transition, it has an S-shape with a minimum and maximum around the point of inflexion for the case of first order transition.

  4. Numerical simulation of natural convection in a square enclosure filled with nanofluid using the two-phase Lattice Boltzmann method.

    PubMed

    Qi, Cong; He, Yurong; Yan, Shengnan; Tian, Fenglin; Hu, Yanwei

    2013-01-01

    Considering interaction forces (gravity and buoyancy force, drag force, interaction potential force, and Brownian force) between nanoparticles and a base fluid, a two-phase Lattice Boltzmann model for natural convection of nanofluid is developed in this work. It is applied to investigate the natural convection in a square enclosure (the left wall is kept at a high constant temperature (TH), and the top wall is kept at a low constant temperature (TC)) filled with Al2O3/H2O nanofluid. This model is validated by comparing numerical results with published results, and a satisfactory agreement is shown between them. The effects of different nanoparticle fractions and Rayleigh numbers on natural convection heat transfer of nanofluid are investigated. It is found that the average Nusselt number of the enclosure increases with increasing nanoparticle volume fraction and increases more rapidly at a high Rayleigh number. Also, the effects of forces on nanoparticle volume fraction distribution in the square enclosure are studied in this paper. It is found that the driving force of the temperature difference has the biggest effect on nanoparticle volume fraction distribution. In addition, the effects of interaction forces on flow and heat transfer are investigated. It is found that Brownian force, interaction potential force, and gravity-buoyancy force have positive effects on the enhancement of natural convective heat transfer, while drag force has a negative effect. PMID:23374509

  5. 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}

  6. Lattice Boltzmann simulations for the vortex tori pattern in the three-dimensional cubic-quintic complex Ginzburg-Landau equation

    NASA Astrophysics Data System (ADS)

    Zhang, Jianying; Yan, Guangwu; Wang, Moran

    2016-02-01

    A lattice Boltzmann model for solving the three-dimensional cubic-quintic complex Ginzburg-Landau equation (CQCGLE) is proposed. Differently from the classic lattice Boltzmann models, this lattice Boltzmann model is based on uniformly distributed lattice points in a three-dimensional space, and the evolution of the model is about a spatial axis rather than time. The algorithm provides advantages similar to the lattice Boltzmann method in that it is easily adapted to complex Ginzburg-Landau equations. Examples show that the model accurately reproduces the vortex tori pattern in the CQCGLE.

  7. Coupled lattice Boltzmann method for simulating electrokinetic flows: A localized scheme for the Nernst-Plank model

    NASA Astrophysics Data System (ADS)

    Yoshida, Hiroaki; Kinjo, Tomoyuki; Washizu, Hitoshi

    2014-10-01

    We present a coupled lattice Boltzmann method (LBM) to solve a set of model equations for electrokinetic flows in micro-/nano-channels. The model consists of the Poisson equation for the electrical potential, the Nernst-Planck equation for the ion concentration, and the Navier-Stokes equation for the flows of the electrolyte solution. In the proposed LBM, the electrochemical migration and the convection of the electrolyte solution contributing to the ion flux are incorporated into the collision operator, which maintains the locality of the algorithm inherent to the original LBM. Furthermore, the Neumann-type boundary condition at the solid/liquid interface is then correctly imposed. In order to validate the present LBM, we consider an electro-osmotic flow in a slit between two charged infinite parallel plates, and the results of LBM computation are compared to the analytical solutions. Good agreement is obtained in the parameter range considered herein, including the case in which the nonlinearity of the Poisson equation due to the large potential variation manifests itself. We also apply the method to a two-dimensional problem of a finite-length microchannel with an entry and an exit. The steady state, as well as the transient behavior, of the electro-osmotic flow induced in the microchannel is investigated. It is shown that, although no external pressure difference is imposed, the presence of the entry and exit results in the occurrence of the local pressure gradient that causes a flow resistance reducing the magnitude of the electro-osmotic flow.

  8. Numerical Simulation of Natural Convection of a Nanofluid in an Inclined Heated Enclosure Using Two-Phase Lattice Boltzmann Method: Accurate Effects of Thermophoresis and Brownian Forces

    NASA Astrophysics Data System (ADS)

    Ahmed, Mahmoud; Eslamian, Morteza

    2015-07-01

    Laminar natural convection in differentially heated ( β = 0°, where β is the inclination angle), inclined ( β = 30° and 60°), and bottom-heated ( β = 90°) square enclosures filled with a nanofluid is investigated, using a two-phase lattice Boltzmann simulation approach. The effects of the inclination angle on Nu number and convection heat transfer coefficient are studied. The effects of thermophoresis and Brownian forces which create a relative drift or slip velocity between the particles and the base fluid are included in the simulation. The effect of thermophoresis is considered using an accurate and quantitative formula proposed by the authors. Some of the existing results on natural convection are erroneous due to using wrong thermophoresis models or simply ignoring the effect. Here we show that thermophoresis has a considerable effect on heat transfer augmentation in laminar natural convection. Our non-homogenous modeling approach shows that heat transfer in nanofluids is a function of the inclination angle and Ra number. It also reveals some details of flow behavior which cannot be captured by single-phase models. The minimum heat transfer rate is associated with β = 90° (bottom-heated) and the maximum heat transfer rate occurs in an inclination angle which varies with the Ra number.

  9. Cross-Permeability of the Semisolid Region in Directional Solidification: A Combined Phase-Field and Lattice-Boltzmann Simulation Approach

    NASA Astrophysics Data System (ADS)

    Böttger, B.; Haberstroh, C.; Giesselmann, N.

    2016-01-01

    Based on the results of microstructure simulations, fluid flow through the semisolid region during directional solidification of the technical Ni-base alloy 718 has been studied. Three-dimensional microstructures at different positions in the semisolid region were obtained by using a multicomponent multiphase-field model that was online coupled to a commercial thermodynamic database. For the range of five different primary dendrite distances λ 1 between 50 µm and 250 µm, the flow velocity and the permeability perpendicular to the dendrite growth direction was evaluated by using a proprietary Lattice-Boltzmann model. The commercial CFD software ANSYS FLUENT was alternatively applied for reference. Consistent values of the average flow velocity along the dendrites were obtained for both methods. From the results of the fluid flow simulations, the cross-permeability was evaluated as a function of temperature and fraction liquid for each of the five different primary dendrite distances λ 1. The obtained permeability values can be approximated by a single analytical function of the fraction liquid and λ 1 and are discussed and compared with known relations from the literature.

  10. Free flight simulations of a dragonfly-like flapping wing-body model by the immersed boundary-lattice Boltzmann method

    NASA Astrophysics Data System (ADS)

    Inamuro, Takaji; Minami, Keisuke; Suzuki, Kosuke

    2014-11-01

    Free flights of the dragonfly-like flapping wing-body model are numerically investigated by using the immersed boundary-lattice Boltzmann method (IB-LBM). First, we simulate free flights of the model without the pitching rotation for various values of the phase lag angle ϕ between the forewing and the hindwing motions. We find that the wing-body model goes forward in spite of ϕ, and the model with ϕ = 0° and 90° goes upward against gravity. The model with ϕ =180° goes almost horizontally, and the model with ϕ =270° goes downward. Secondly, we simulate free flights with the pitching rotation for various values of the phase lag angle ϕ. It is found that in spite of ϕ the wing-body model turns gradually in the nose-up direction and goes back and down as the pitching angle Θc increases. That is, the wing-body model cannot make a stable forward flight without control. Finally, we show a way to control the pitching motion by changing the lead-lag angle γ (t) . We propose a simple proportional controller of γ (t) which makes stable flights within Θc = +/-5° and works well even for a large disturbance. The authors acknowledge the HPCI System Research Project (Project ID: hp120112).

  11. Atomic simulation of mechanical behavior of Mg in a super-lattice of nanocrystalline Mg and amorphous Mg-Al alloy

    SciTech Connect

    Song, H. Y.; An, M. R.; Li, Y. L. Deng, Q.

    2014-12-07

    The mechanical properties of a super-lattice architecture composed of nanocrystalline Mg and Mg-Al amorphous alloy are investigated using molecular dynamics simulation. The results indicate that deformation mechanism of nanocrystalline Mg is obviously affected by the amorphous boundary spacing and temperature. The strength of the material increases with the decrease of amorphous boundary spacing, presenting a Hall-Petch effect at both 10 K and 300 K. A stress platform and following stiffness softening, as well as a linear strengthening in the plastic stage, are observed when the amorphous boundary spacing below 8.792 nm at 10 K. The implying reason may be that the amorphous boundary acts as the dislocations emission and absorption source. However, the second stress peak is not observed for the models at 300 K. Instead, the flow stress in plastic stage is a nearly constant value. The simulation demonstrates the emergence of the new grain, accompanied by the deformation twins and stacking faults associated with the plastic behaviors at 300 K. The general conclusions derived from this work may provide a guideline for the design of high-performance hexagonal close-packed metals.

  12. Numerical Simulation of Natural Convection of a Nanofluid in an Inclined Heated Enclosure Using Two-Phase Lattice Boltzmann Method: Accurate Effects of Thermophoresis and Brownian Forces.

    PubMed

    Ahmed, Mahmoud; Eslamian, Morteza

    2015-12-01

    Laminar natural convection in differentially heated (β = 0°, where β is the inclination angle), inclined (β = 30° and 60°), and bottom-heated (β = 90°) square enclosures filled with a nanofluid is investigated, using a two-phase lattice Boltzmann simulation approach. The effects of the inclination angle on Nu number and convection heat transfer coefficient are studied. The effects of thermophoresis and Brownian forces which create a relative drift or slip velocity between the particles and the base fluid are included in the simulation. The effect of thermophoresis is considered using an accurate and quantitative formula proposed by the authors. Some of the existing results on natural convection are erroneous due to using wrong thermophoresis models or simply ignoring the effect. Here we show that thermophoresis has a considerable effect on heat transfer augmentation in laminar natural convection. Our non-homogenous modeling approach shows that heat transfer in nanofluids is a function of the inclination angle and Ra number. It also reveals some details of flow behavior which cannot be captured by single-phase models. The minimum heat transfer rate is associated with β = 90° (bottom-heated) and the maximum heat transfer rate occurs in an inclination angle which varies with the Ra number. PMID:26183389

  13. Lattice Thermal Conductivity of Ultra High Temperature Ceramics (UHTC) ZrB2 and HfB2 from Atomistic Simulations

    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.

  14. Crystallographic Lattice Boltzmann Method.

    PubMed

    Namburi, Manjusha; Krithivasan, Siddharth; Ansumali, Santosh

    2016-01-01

    Current approaches to Direct Numerical Simulation (DNS) are computationally quite expensive for most realistic scientific and engineering applications of Fluid Dynamics such as automobiles or atmospheric flows. The Lattice Boltzmann Method (LBM), with its simplified kinetic descriptions, has emerged as an important tool for simulating hydrodynamics. In a heterogeneous computing environment, it is often preferred due to its flexibility and better parallel scaling. However, direct simulation of realistic applications, without the use of turbulence models, remains a distant dream even with highly efficient methods such as LBM. In LBM, a fictitious lattice with suitable isotropy in the velocity space is considered to recover Navier-Stokes hydrodynamics in macroscopic limit. The same lattice is mapped onto a cartesian grid for spatial discretization of the kinetic equation. In this paper, we present an inverted argument of the LBM, by making spatial discretization as the central theme. We argue that the optimal spatial discretization for LBM is a Body Centered Cubic (BCC) arrangement of grid points. We illustrate an order-of-magnitude gain in efficiency for LBM and thus a significant progress towards feasibility of DNS for realistic flows. PMID:27251098

  15. Crystallographic Lattice Boltzmann Method

    PubMed Central

    Namburi, Manjusha; Krithivasan, Siddharth; Ansumali, Santosh

    2016-01-01

    Current approaches to Direct Numerical Simulation (DNS) are computationally quite expensive for most realistic scientific and engineering applications of Fluid Dynamics such as automobiles or atmospheric flows. The Lattice Boltzmann Method (LBM), with its simplified kinetic descriptions, has emerged as an important tool for simulating hydrodynamics. In a heterogeneous computing environment, it is often preferred due to its flexibility and better parallel scaling. However, direct simulation of realistic applications, without the use of turbulence models, remains a distant dream even with highly efficient methods such as LBM. In LBM, a fictitious lattice with suitable isotropy in the velocity space is considered to recover Navier-Stokes hydrodynamics in macroscopic limit. The same lattice is mapped onto a cartesian grid for spatial discretization of the kinetic equation. In this paper, we present an inverted argument of the LBM, by making spatial discretization as the central theme. We argue that the optimal spatial discretization for LBM is a Body Centered Cubic (BCC) arrangement of grid points. We illustrate an order-of-magnitude gain in efficiency for LBM and thus a significant progress towards feasibility of DNS for realistic flows. PMID:27251098

  16. Crystallographic Lattice Boltzmann Method

    NASA Astrophysics Data System (ADS)

    Namburi, Manjusha; Krithivasan, Siddharth; Ansumali, Santosh

    2016-06-01

    Current approaches to Direct Numerical Simulation (DNS) are computationally quite expensive for most realistic scientific and engineering applications of Fluid Dynamics such as automobiles or atmospheric flows. The Lattice Boltzmann Method (LBM), with its simplified kinetic descriptions, has emerged as an important tool for simulating hydrodynamics. In a heterogeneous computing environment, it is often preferred due to its flexibility and better parallel scaling. However, direct simulation of realistic applications, without the use of turbulence models, remains a distant dream even with highly efficient methods such as LBM. In LBM, a fictitious lattice with suitable isotropy in the velocity space is considered to recover Navier-Stokes hydrodynamics in macroscopic limit. The same lattice is mapped onto a cartesian grid for spatial discretization of the kinetic equation. In this paper, we present an inverted argument of the LBM, by making spatial discretization as the central theme. We argue that the optimal spatial discretization for LBM is a Body Centered Cubic (BCC) arrangement of grid points. We illustrate an order-of-magnitude gain in efficiency for LBM and thus a significant progress towards feasibility of DNS for realistic flows.

  17. Lattice QCD clusters at Fermilab

    SciTech Connect

    Holmgren, D.; Mackenzie, Paul B.; Singh, Anitoj; Simone, Jim; /Fermilab

    2004-12-01

    As part of the DOE SciDAC ''National Infrastructure for Lattice Gauge Computing'' project, Fermilab builds and operates production clusters for lattice QCD simulations. This paper will describe these clusters. The design of lattice QCD clusters requires careful attention to balancing memory bandwidth, floating point throughput, and network performance. We will discuss our investigations of various commodity processors, including Pentium 4E, Xeon, Opteron, and PPC970. We will also discuss our early experiences with the emerging Infiniband and PCI Express architectures. Finally, we will present our predictions and plans for future clusters.

  18. CLUSTEREASY: A program for lattice simulations of scalar fields in an expanding universe on parallel computing clusters

    NASA Astrophysics Data System (ADS)

    Felder, Gary

    2008-10-01

    We describe an MPI C++ program that we have written and made available for calculating the evolution of interacting scalar fields in an expanding universe on parallel clusters. The program is a parallel programming extension of the simulation program LATTICEEASY. The ability to run these simulations on parallel clusters, however, greatly extends the range of scales and times that can be simulated. The program is particularly useful for the study of reheating and thermalization after inflation. The program and its full documentation are available on the Web at http://www.science.smith.edu/departments/Physics/fstaff/gfelder/latticeeasy/. In this paper we provide a brief overview of what the program does and what it is useful for. Catalogue identifier: AEBJ_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEBJ_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 7469 No. of bytes in distributed program, including test data, etc.: 613 334 Distribution format: tar.gz Programming language: C++/MPI Computer: Cluster. Must have the library FFTW installed Operating system: Any RAM: Typically 4 MB to 1 GB per processor Classification: 1.9 External routines: A single-precision version of the FFTW library (http://www.fftw.org/) must be available on the target machine. Nature of problem: After inflation the universe consisted of interacting fields in a high energy, nonthermal state [1]. The evolution of these fields cannot be described with standard approximation techniques such as linearization, kinetic theory, or Hartree expansion, and must thus be simulated numerically. Fortunately, the fields rapidly acquire large occupation numbers over a range of frequencies, so their evolution can be accurately modeled with classical field theory [2]. The specific fields and

  19. Lattice QCD in rotating frames.

    PubMed

    Yamamoto, Arata; Hirono, Yuji

    2013-08-23

    We formulate lattice QCD in rotating frames to study the physics of QCD matter under rotation. We construct the lattice QCD action with the rotational metric and apply it to the Monte Carlo simulation. As the first application, we calculate the angular momenta of gluons and quarks in the rotating QCD vacuum. This new framework is useful to analyze various rotation-related phenomena in QCD. PMID:24010426

  20. Berry Phase in Lattice QCD.

    PubMed

    Yamamoto, Arata

    2016-07-29

    We propose the lattice QCD calculation of the Berry phase, which is defined by the ground state of a single fermion. We perform the ground-state projection of a single-fermion propagator, construct the Berry link variable on a momentum-space lattice, and calculate the Berry phase. As the first application, the first Chern number of the (2+1)-dimensional Wilson fermion is calculated by the Monte Carlo simulation. PMID:27517766

  1. Status of lattice field theory calculations

    SciTech Connect

    Sharpe, S.R.

    1990-01-01

    This report briefly discusses the following topics: overview of all present calculation; reliability criteria for quenched calculation; quenched versus full QCD, and difficulties facing full QCD; results for the quenched pion wavefunction''; results for the quenched hadron spectrum; results for quenched B{sub K}; A new method for calculating the surface tension; the non-pertubative upper bound on the Higgs mass; and toward the TERAFLOP machine.

  2. Statistics of lattice animals

    NASA Astrophysics Data System (ADS)

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

    2005-07-01

    The scaling behavior of randomly branched polymers in a good solvent is studied in two to nine dimensions, modeled by lattice animals on simple hypercubic lattices. For the simulations, we use a biased sequential sampling algorithm with re-sampling, similar to the pruned-enriched Rosenbluth method (PERM) used extensively for linear polymers. We obtain high statistics of animals with up to several thousand sites in all dimension 2⩽d⩽9. The partition sum (number of different animals) and gyration radii are estimated. 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 the superuniversality of the cross-over exponent at the adsorption transition predicted by Janssen and Lyssy.

  3. Lattice Boltzmann morphodynamic model

    NASA Astrophysics Data System (ADS)

    Zhou, Jian Guo

    2014-08-01

    Morphological change due to sediment transport is a common natural phenomenon in real flows. It involves complex processes of erosion and deposition such as those along beaches and in river beds, imposing a strong strain on human beings. Studying and understanding morphodynamic evolution are essential to protect living environment. Although there are conventional numerical methods like finite difference method and finite volume method for forecast of morphological change by solving flow and morphodynamic equations, the methods are too complex/inefficient to be applied to a real large scale problem. To overcome this, a lattice Boltzmann method is developed to simulate morphological evolution under flows. It provides an alternative way of studying morphodynamics at the full advantages of the lattice Boltzmann methodology. The model is verified by applications to the evolution of one and two dimensional sand dunes under shallow water flows.

  4. Introduction to lattice QCD

    SciTech Connect

    Gupta, R.

    1998-12-31

    The goal of the lectures on lattice QCD (LQCD) is to provide an overview of both the technical issues and the progress made so far in obtaining phenomenologically useful numbers. The lectures consist of three parts. The author`s charter is to provide an introduction to LQCD and outline the scope of LQCD calculations. In the second set of lectures, Guido Martinelli will discuss the progress they have made so far in obtaining results, and their impact on Standard Model phenomenology. Finally, Martin Luescher will discuss the topical subjects of chiral symmetry, improved formulation of lattice QCD, and the impact these improvements will have on the quality of results expected from the next generation of simulations.

  5. Free flight simulations of a dragonfly-like flapping wing-body model using the immersed boundary-lattice Boltzmann method

    NASA Astrophysics Data System (ADS)

    Minami, Keisuke; Suzuki, Kosuke; Inamuro, Takaji

    2015-02-01

    Free flights of the dragonfly-like flapping wing-body model are numerically investigated using the immersed boundary-lattice Boltzmann method. The governing parameters of the problem are the Reynolds number Re, the Froude number Fr, and the non-dimensional mass m, and we set the parameters at Re = 200, Fr = 15, and m = 51. First, we simulate free flights of the model without the pitching rotation for various values of the phase lag angle ϕ between the forewing and the hindwing motions. We find that the wing-body model goes forward in spite of ϕ, and the model with φ = 0{}^\\circ and 90{}^\\circ goes upward against gravity. The model with φ =180{}^\\circ goes almost horizontally, and the model with φ =270{}^\\circ goes downward. That is, the moving direction of the model depends on the phase lag angle ϕ. Secondly, we simulate free flights with the pitching rotation for various values of the phase lag angle ϕ. It is found that in spite of ϕ the wing-body model turns gradually in the nose-up direction and goes back and down as the pitching angle {{\\Theta }c} increases. That is, the wing-body model cannot make a stable forward flight without control. Finally, we show a way to control the pitching motion by changing the lead-lag angle γ (t). We propose a simple proportional controller of γ (t) which makes stable flights within {{\\Theta }c}=+/- 5{}^\\circ and works well even for a large disturbance.

  6. Bosonic edge states in gapped honeycomb lattices

    NASA Astrophysics Data System (ADS)

    Guo, Huaiming; Niu, Yuekun; Chen, Shu; Feng, Shiping

    2016-03-01

    By quantum Monte Carlo simulations of bosons in gapped honeycomb lattices, we show the existence of bosonic edge states. For a single layer honeycomb lattice, bosonic edge states can be controlled to appear, cross the gap, and merge into bulk states by an on-site potential applied on the outermost sites of the boundary. On a bilayer honeycomb lattice, A bosonic edge state traversing the gap at half filling is demonstrated. The topological origin of the bosonic edge states is discussed with pseudo Berry curvature. The results will simulate experimental studies of these exotic bosonic edge states with ultracold bosons trapped in honeycomb optical lattices.

  7. Simulation of two-phase liquid-vapor flows using a high-order compact finite-difference lattice Boltzmann method.

    PubMed

    Hejranfar, Kazem; Ezzatneshan, Eslam

    2015-11-01

    A high-order compact finite-difference lattice Boltzmann method (CFDLBM) is extended and applied to accurately simulate two-phase liquid-vapor flows with high density ratios. Herein, the He-Shan-Doolen-type lattice Boltzmann multiphase model is used and the spatial derivatives in the resulting equations are discretized by using the fourth-order compact finite-difference scheme and the temporal term is discretized with the fourth-order Runge-Kutta scheme to provide an accurate and efficient two-phase flow solver. A high-order spectral-type low-pass compact nonlinear filter is used to regularize the numerical solution and remove spurious waves generated by flow nonlinearities in smooth regions and at the same time to remove the numerical oscillations in the interfacial region between the two phases. Three discontinuity-detecting sensors for properly switching between a second-order and a higher-order filter are applied and assessed. It is shown that the filtering technique used can be conveniently adopted to reduce the spurious numerical effects and improve the numerical stability of the CFDLBM implemented. A sensitivity study is also conducted to evaluate the effects of grid size and the filtering procedure implemented on the accuracy and performance of the solution. The accuracy and efficiency of the proposed solution procedure based on the compact finite-difference LBM are examined by solving different two-phase systems. Five test cases considered herein for validating the results of the two-phase flows are an equilibrium state of a planar interface in a liquid-vapor system, a droplet suspended in the gaseous phase, a liquid droplet located between two parallel wettable surfaces, the coalescence of two droplets, and a phase separation in a liquid-vapor system at different conditions. Numerical results are also presented for the coexistence curve and the verification of the Laplace law. Results obtained are in good agreement with the analytical solutions and also

  8. Simulation of two-phase liquid-vapor flows using a high-order compact finite-difference lattice Boltzmann method

    NASA Astrophysics Data System (ADS)

    Hejranfar, Kazem; Ezzatneshan, Eslam

    2015-11-01

    A high-order compact finite-difference lattice Boltzmann method (CFDLBM) is extended and applied to accurately simulate two-phase liquid-vapor flows with high density ratios. Herein, the He-Shan-Doolen-type lattice Boltzmann multiphase model is used and the spatial derivatives in the resulting equations are discretized by using the fourth-order compact finite-difference scheme and the temporal term is discretized with the fourth-order Runge-Kutta scheme to provide an accurate and efficient two-phase flow solver. A high-order spectral-type low-pass compact nonlinear filter is used to regularize the numerical solution and remove spurious waves generated by flow nonlinearities in smooth regions and at the same time to remove the numerical oscillations in the interfacial region between the two phases. Three discontinuity-detecting sensors for properly switching between a second-order and a higher-order filter are applied and assessed. It is shown that the filtering technique used can be conveniently adopted to reduce the spurious numerical effects and improve the numerical stability of the CFDLBM implemented. A sensitivity study is also conducted to evaluate the effects of grid size and the filtering procedure implemented on the accuracy and performance of the solution. The accuracy and efficiency of the proposed solution procedure based on the compact finite-difference LBM are examined by solving different two-phase systems. Five test cases considered herein for validating the results of the two-phase flows are an equilibrium state of a planar interface in a liquid-vapor system, a droplet suspended in the gaseous phase, a liquid droplet located between two parallel wettable surfaces, the coalescence of two droplets, and a phase separation in a liquid-vapor system at different conditions. Numerical results are also presented for the coexistence curve and the verification of the Laplace law. Results obtained are in good agreement with the analytical solutions and also

  9. Nicholas Metropolis Award for Outstanding Doctoral Thesis Work in Computational Physics: Quantum many-body physics of ultracold molecules in optical lattices: models and simulation methods

    NASA Astrophysics Data System (ADS)

    Wall, Michael

    2014-03-01

    Experimental progress in generating and manipulating synthetic quantum systems, such as ultracold atoms and molecules in optical lattices, has revolutionized our understanding of quantum many-body phenomena and posed new challenges for modern numerical techniques. Ultracold molecules, in particular, feature long-range dipole-dipole interactions and a complex and selectively accessible internal structure of rotational and hyperfine states, leading to many-body models with long range interactions and many internal degrees of freedom. Additionally, the many-body physics of ultracold molecules is often probed far from equilibrium, and so algorithms which simulate quantum many-body dynamics are essential. Numerical methods which are to have significant impact in the design and understanding of such synthetic quantum materials must be able to adapt to a variety of different interactions, physical degrees of freedom, and out-of-equilibrium dynamical protocols. Matrix product state (MPS)-based methods, such as the density-matrix renormalization group (DMRG), have become the de facto standard for strongly interacting low-dimensional systems. Moreover, the flexibility of MPS-based methods makes them ideally suited both to generic, open source implementation as well as to studies of the quantum many-body dynamics of ultracold molecules. After introducing MPSs and variational algorithms using MPSs generally, I will discuss my own research using MPSs for many-body dynamics of long-range interacting systems. In addition, I will describe two open source implementations of MPS-based algorithms in which I was involved, as well as educational materials designed to help undergraduates and graduates perform research in computational quantum many-body physics using a variety of numerical methods including exact diagonalization and static and dynamic variational MPS methods. Finally, I will mention present research on ultracold molecules in optical lattices, such as the exploration of

  10. 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.

  11. 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

  12. 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

  13. Area of Lattice Polygons

    ERIC Educational Resources Information Center

    Scott, Paul

    2006-01-01

    A lattice is a (rectangular) grid of points, usually pictured as occurring at the intersections of two orthogonal sets of parallel, equally spaced lines. Polygons that have lattice points as vertices are called lattice polygons. It is clear that lattice polygons come in various shapes and sizes. A very small lattice triangle may cover just 3…

  14. Lattice polymer automata

    SciTech Connect

    Rasmussen, S. |; Smith, J.R. |

    1995-05-01

    We present a new style of molecular dynamics and self-assembly simulation, the Lattice Polymer Automaton (LPA). In the LPA all interactions, including electromagnetic forces, are decomposed and communicated via propagating particles, {open_quotes}photons.{close_quotes} The monomer-monomer bondforces, the molecular excluded volume forces, the longer range intermolecular forces, and the polymer-solvent interactions may all be modeled with propagating particles. The LPA approach differs significantly from both of the standard approaches, Monte Carlo lattice methods and Molecular Dynamics simulations. On the one hand, the LPA provides more realism than Monte Carlo methods, because it produces a time series of configurations of a single molecule, rather than a set of causally unrelated samples from a distribution of configurations. The LPA can therefore be used directly to study dynamical properties; one can in fact watch polymers move in real time. On the other hand, the LPA is fully discrete, and therefore much simpler than traditional Molecular Dynamics models, which are continuous and operate on much shorter time scales. Due to this simplicity it is possible to simulate longer real time periods, which should enable the study of molecular self-organization on workstations supercomputers are not needed.

  15. Lattice QCD input for axion cosmology

    NASA Astrophysics Data System (ADS)

    Berkowitz, Evan; Buchoff, Michael I.; Rinaldi, Enrico

    2015-08-01

    One intriguing beyond-the-Standard-Model particle is the QCD axion, which could simultaneously provide a solution to the Strong C P Problem and account for some, if not all, of the dark matter density in the Universe. This particle is a pseudo-Nambu-Goldstone boson of the conjectured Peccei-Quinn symmetry of the Standard Model. Its mass and interactions are suppressed by a heavy symmetry-breaking scale, fa, the value of which is roughly greater than 109 GeV (or, conversely, the axion mass, ma, is roughly less than 104 μ eV ). The density of axions in the Universe, which cannot exceed the relic dark matter density and is a quantity of great interest in axion experiments like ADMX, is a result of the early Universe interplay between cosmological evolution and the axion mass as a function of temperature. The latter quantity is proportional to the second derivative of the temperature-dependent QCD free energy with respect to the C P -violating phase, θ . However, this quantity is generically nonperturbative, and previous calculations have only employed instanton models at the high temperatures of interest (roughly 1 GeV). In this and future works, we aim to calculate the temperature-dependent axion mass at small θ from first-principle lattice calculations, with controlled statistical and systematic errors. Once calculated, this temperature-dependent axion mass is input for the classical evolution equations of the axion density of the Universe, which is required to be less than or equal to the dark matter density. Due to a variety of lattice systematic effects at the very high temperatures required, we perform a calculation of the leading small-θ cumulant of the theta vacua on large volume lattices for SU(3) Yang-Mills with high statistics as a first proof of concept, before attempting a full QCD calculation in the future. From these pure glue results, the misalignment mechanism yields the axion mass bound ma≥(14.6 ±0.1 ) μ eV when Peccei-Quinn breaking occurs

  16. Recent advances in lattice Boltzmann methods

    SciTech Connect

    Chen, S.; Doolen, G.D.; He, X.; Nie, X.; Zhang, R.

    1998-12-31

    In this paper, the authors briefly present the basic principles of lattice Boltzmann method and summarize recent advances of the method, including the application of the lattice Boltzmann method for fluid flows in MEMS and simulation of the multiphase mixing and turbulence.

  17. Lattice QCD in Background Fields

    SciTech Connect

    William Detmold, Brian Tiburzi, Andre Walker-Loud

    2009-06-01

    Electromagnetic properties of hadrons can be computed by lattice simulations of QCD in background fields. We demonstrate new techniques for the investigation of charged hadron properties in electric fields. Our current calculations employ large electric fields, motivating us to analyze chiral dynamics in strong QED backgrounds, and subsequently uncover surprising non-perturbative effects present at finite volume.

  18. 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.

  19. Elastic lattice in an incommensurate background

    SciTech Connect

    Dickman, R.; Chudnovsky, E.M. )

    1995-01-01

    We study a harmonic triangular lattice, which relaxes in the presence of an incommensurate short-wavelength potential. Monte Carlo simulations reveal that the elastic lattice exhibits only short-ranged translational correlations, despite the absence of defects in either lattice. Extended orientational order, however, persists in the presence of the background. Translational correlation lengths exhibit approximate power-law dependence upon cooling rate and background strength. Our results may be relevant to Wigner crystals, atomic monolayers on crystals surfaces, and flux-line and magnetic bubble lattices.

  20. Working Group Report: Lattice Field Theory

    SciTech Connect

    Blum, T.; et al.,

    2013-10-22

    This is the report of the Computing Frontier working group on Lattice Field Theory prepared for the proceedings of the 2013 Community Summer Study ("Snowmass"). We present the future computing needs and plans of the U.S. lattice gauge theory community and argue that continued support of the U.S. (and worldwide) lattice-QCD effort is essential to fully capitalize on the enormous investment in the high-energy physics experimental program. We first summarize the dramatic progress of numerical lattice-QCD simulations in the past decade, with some emphasis on calculations carried out under the auspices of the U.S. Lattice-QCD Collaboration, and describe a broad program of lattice-QCD calculations that will be relevant for future experiments at the intensity and energy frontiers. We then present details of the computational hardware and software resources needed to undertake these calculations.

  1. Machines for lattice gauge theory

    SciTech Connect

    Mackenzie, P.B.

    1989-05-01

    The most promising approach to the solution of the theory of strong interactions is large scale numerical simulation using the techniques of lattice gauge theory. At the present time, computing requirements for convincing calculations of the properties of hadrons exceed the capabilities of even the most powerful commercial supercomputers. This has led to the development of massively parallel computers dedicated to lattice gauge theory. This talk will discuss the computing requirements behind these machines, and general features of the components and architectures of the half dozen major projects now in existence. 20 refs., 1 fig.

  2. Entropic lattice Boltzmann model for compressible flows.

    PubMed

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

    2015-12-01

    We present a lattice Boltzmann model (LBM) that covers the entire range of fluid flows, from low Mach weakly compressible to transonic and supersonic flows. One of the most restrictive limitations of the lattice Boltzmann method, the low Mach number limit, is overcome here by three fundamental changes to the LBM scheme: use of an appropriately chosen multispeed lattice, accurate evaluation of the equilibrium, and the entropic relaxation for the collision. The range of applications is demonstrated through the simulation of a bow shock in front of an airfoil and the simulation of decaying compressible turbulence with shocklets. PMID:26764625

  3. Entropic lattice Boltzmann model for compressible flows

    NASA Astrophysics Data System (ADS)

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

    2015-12-01

    We present a lattice Boltzmann model (LBM) that covers the entire range of fluid flows, from low Mach weakly compressible to transonic and supersonic flows. One of the most restrictive limitations of the lattice Boltzmann method, the low Mach number limit, is overcome here by three fundamental changes to the LBM scheme: use of an appropriately chosen multispeed lattice, accurate evaluation of the equilibrium, and the entropic relaxation for the collision. The range of applications is demonstrated through the simulation of a bow shock in front of an airfoil and the simulation of decaying compressible turbulence with shocklets.

  4. Hadronic Vacuum Polarization Contribution to g-2 from the Lattice

    SciTech Connect

    Dru Renner, Xu Feng, Marcus Petschlies, Karl Jansen

    2012-05-01

    We give a short description of the present situation of lattice QCD simulations. We then focus on the computation of the anomalous magnetic moment of the muon using lattice techniques. We demonstrate that by employing improved observables for the muon anomalous magnetic moment, a significant reduction of the lattice error can be obtained. This provides a promising scenario that the accuracy of lattice calculations can match the experimental errors.

  5. Lattice Boltzmann model for compressible fluids

    NASA Technical Reports Server (NTRS)

    Alexander, F. J.; Chen, H.; Chen, S.; Doolen, G. D.

    1992-01-01

    A lattice Boltzmann model is derived which simulates compressible fluids. By choosing the parameters of the equilibrium distribution appropriately, the sound speed (which may be set arbitrarily low), bulk viscosity, and kinematic viscosity can be selected. This model simulates compressible flows and can include shocks. With a proper rescaling and zero-sound speed, this model simulates Burgers's equation. The viscosity determined by a Chapman-Enskog expansion compares well with that measured form simulations. The exact solutions of Burgers's equation on the unit circle are compared to solutions of lattice Boltzmann model finding reasonable agreement.

  6. Lattice QCD calculation of form factors describing the rare decays B→K*ℓ+ℓ- and Bs→ϕℓ+ℓ-

    NASA Astrophysics Data System (ADS)

    Horgan, Ronald R.; Liu, Zhaofeng; Meinel, Stefan; Wingate, Matthew

    2014-05-01

    The rare decays B0→K*0μ+μ- and Bs→ϕμ+μ- are now being observed with enough precision to test Standard Model predictions. A full understanding of these decays requires accurate determinations of the corresponding hadronic form factors. Here we present results of lattice QCD calculations of the B→K* and Bs→ϕ form factors. We also determine the form factors relevant for the decays Bs→K*ℓν and Bs→K¯*0ℓ+ℓ-. We use full-QCD configurations including 2+1 flavors of sea quarks using an improved staggered action, and we employ lattice nonrelativistic QCD to describe the bottom quark.

  7. Spin-Lattice-Coupled Order in Heisenberg Antiferromagnets on the Pyrochlore Lattice

    NASA Astrophysics Data System (ADS)

    Aoyama, Kazushi; Kawamura, Hikaru

    2016-06-01

    Effects of local lattice distortions on the spin ordering are investigated for the antiferromagnetic classical Heisenberg model on the pyrochlore lattice. It is found by Monte Carlo simulations that the spin-lattice coupling (SLC) originating from site phonons induces a first-order transition into two different types of collinear magnetic ordered states. The state realized at the stronger SLC is cubic symmetric characterized by the magnetic (1/2 ,1/2 ,1/2 ) Bragg peaks, while that at the weaker SLC is tetragonal symmetric characterized by the (1,1,0) ones, each accompanied by the commensurate local lattice distortions. Experimental implications to chromium spinels are discussed.

  8. Exotic damping ring lattices

    SciTech Connect

    Palmer, R.B.

    1987-05-01

    This paper looks at, and compares three types of damping ring lattices: conventional, wiggler lattice with finite ..cap alpha.., wiggler lattice with ..cap alpha.. = 0, and observes the attainable equilibrium emittances for the three cases assuming a constraint on the attainable longitudinal impedance of 0.2 ohms. The emittance obtained are roughly in the ratio 4:2:1 for these cases.

  9. Counting lattice animals in high dimensions

    NASA Astrophysics Data System (ADS)

    Luther, Sebastian; Mertens, Stephan

    2011-09-01

    We present an implementation of Redelemeier's algorithm for the enumeration of lattice animals in high-dimensional lattices. The implementation is lean and fast enough to allow us to extend the existing tables of animal counts, perimeter polynomials and series expansion coefficients in d-dimensional hypercubic lattices for 3 <= d <= 10. From the data we compute formulae for perimeter polynomials for lattice animals of size n <= 11 in arbitrary dimension d. When amended by combinatorial arguments, the new data suffice to yield explicit formulae for the number of lattice animals of size n <= 14 and arbitrary d. We also use the enumeration data to compute numerical estimates for growth rates and exponents in high dimensions that agree very well with Monte Carlo simulations and recent predictions from field theory.

  10. Entropy favours open colloidal lattices

    NASA Astrophysics Data System (ADS)

    Mao, Xiaoming; Chen, Qian; Granick, Steve

    2013-03-01

    Burgeoning experimental and simulation activity seeks to understand the existence of self-assembled colloidal structures that are not close-packed. Here we describe an analytical theory based on lattice dynamics and supported by experiments that reveals the fundamental role entropy can play in stabilizing open lattices. The entropy we consider is associated with the rotational and vibrational modes unique to colloids interacting through extended attractive patches. The theory makes predictions of the implied temperature, pressure and patch-size dependence of the phase diagram of open and close-packed structures. More generally, it provides guidance for the conditions at which targeted patchy colloidal assemblies in two and three dimensions are stable, thus overcoming the difficulty in exploring by experiment or simulation the full range of conceivable parameters.

  11. 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

  12. 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.

  13. Breakdown of adiabaticity when loading ultracold atoms in optical lattices

    NASA Astrophysics Data System (ADS)

    Zakrzewski, Jakub; Delande, Dominique

    2009-07-01

    Realistic simulations of current ultracold atom experiments in optical lattices show that the ramping up of the optical lattice is significantly nonadiabatic, implying that experimentally prepared Mott insulators are not really in the ground state of the atomic system. The nonadiabaticity is even larger in the presence of a secondary quasiperiodic lattice simulating “disorder.” Alternative ramping schemes are suggested that improve the adiabaticity when the disorder is not too large.

  14. Cold atoms in a rotating optical lattice

    NASA Astrophysics Data System (ADS)

    Foot, Christopher J.

    2009-05-01

    We have demonstrated a novel experimental arrangement which can rotate a two-dimensional optical lattice at frequencies up to several kilohertz. Our arrangement also allows the periodicity of the optical lattice to be varied dynamically, producing a 2D ``accordion lattice'' [1]. The angles of the laser beams are controlled by acousto-optic deflectors and this allows smooth changes with little heating of the trapped cold (rubidium) atoms. We have loaded a BEC into lattices with periodicities ranging from 1.8μm to 18μm, observing the collapse and revival of the diffraction orders of the condensate over a large range of lattice parameters as recently reported by a group in NIST [2]. We have also imaged atoms in situ in a 2D lattice over a range of lattice periodicities. Ultracold atoms in a rotating lattice can be used for the direct quantum simulation of strongly correlated systems under large effective magnetic fields, i.e. the Hamiltonian of the atoms in the rotating frame resembles that of a charged particle in a strong magnetic field. In the future, we plan to use this to investigate a range of phenomena such as the analogue of the fractional quantum Hall effect. [4pt] [1] R. A. Williams, J. D. Pillet, S. Al-Assam, B. Fletcher, M. Shotter, and C. J. Foot, ``Dynamic optical lattices: two-dimensional rotating and accordion lattices for ultracold atoms,'' Opt. Express 16, 16977-16983 (2008) [0pt] [2] J. H. Huckans, I. B. Spielman, B. Laburthe Tolra, W. D. Phillips, and J. V. Porto, Quantum and Classical Dynamics of a BEC in a Large-Period Optical Lattice, arXiv:0901.1386v1

  15. Efficient chain moves for Monte Carlo simulations of a wormlike DNA model: Excluded volume, supercoils, site juxtapositions, knots, and comparisons with random-flight and lattice models

    NASA Astrophysics Data System (ADS)

    Liu, Zhirong; Chan, Hue Sun

    2008-04-01

    We develop two classes of Monte Carlo moves for efficient sampling of wormlike DNA chains that can have significant degrees of supercoiling, a conformational feature that is key to many aspects of biological function including replication, transcription, and recombination. One class of moves entails reversing the coordinates of a segment of the chain along one, two, or three axes of an appropriately chosen local frame of reference. These transformations may be viewed as a generalization, to the continuum, of the Madras-Orlitsky-Shepp algorithm for cubic lattices. Another class of moves, termed T±2, allows for interconversions between chains with different lengths by adding or subtracting two beads (monomer units) to or from the chain. Length-changing moves are generally useful for conformational sampling with a given site juxtaposition, as has been shown in previous lattice studies. Here, the continuum T±2 moves are designed to enhance their acceptance rate in supercoiled conformations. We apply these moves to a wormlike model in which excluded volume is accounted for by a bond-bond repulsion term. The computed autocorrelation functions for the relaxation of bond length, bond angle, writhe, and branch number indicate that the new moves lead to significantly more efficient sampling than conventional bead displacements and crankshaft rotations. A close correspondence is found in the equilibrium ensemble between the map of writhe computed for pair of chain segments and the map of site juxtapositions or self-contacts. To evaluate the more coarse-grained freely jointed chain (random-flight) and cubic lattice models that are commonly used in DNA investigations, twisting (torsional) potentials are introduced into these models. Conformational properties for a given superhelical density σ may then be sampled by computing the writhe and using White's formula to relate the degree of twisting to writhe and σ. Extensive comparisons of contact patterns and knot probabilities

  16. Efficient chain moves for Monte Carlo simulations of a wormlike DNA model: excluded volume, supercoils, site juxtapositions, knots, and comparisons with random-flight and lattice models.

    PubMed

    Liu, Zhirong; Chan, Hue Sun

    2008-04-14

    We develop two classes of Monte Carlo moves for efficient sampling of wormlike DNA chains that can have significant degrees of supercoiling, a conformational feature that is key to many aspects of biological function including replication, transcription, and recombination. One class of moves entails reversing the coordinates of a segment of the chain along one, two, or three axes of an appropriately chosen local frame of reference. These transformations may be viewed as a generalization, to the continuum, of the Madras-Orlitsky-Shepp algorithm for cubic lattices. Another class of moves, termed T+/-2, allows for interconversions between chains with different lengths by adding or subtracting two beads (monomer units) to or from the chain. Length-changing moves are generally useful for conformational sampling with a given site juxtaposition, as has been shown in previous lattice studies. Here, the continuum T+/-2 moves are designed to enhance their acceptance rate in supercoiled conformations. We apply these moves to a wormlike model in which excluded volume is accounted for by a bond-bond repulsion term. The computed autocorrelation functions for the relaxation of bond length, bond angle, writhe, and branch number indicate that the new moves lead to significantly more efficient sampling than conventional bead displacements and crankshaft rotations. A close correspondence is found in the equilibrium ensemble between the map of writhe computed for pair of chain segments and the map of site juxtapositions or self-contacts. To evaluate the more coarse-grained freely jointed chain (random-flight) and cubic lattice models that are commonly used in DNA investigations, twisting (torsional) potentials are introduced into these models. Conformational properties for a given superhelical density sigma may then be sampled by computing the writhe and using White's formula to relate the degree of twisting to writhe and sigma. Extensive comparisons of contact patterns and knot

  17. Ultracold quantum gases in triangular optical lattices

    NASA Astrophysics Data System (ADS)

    Becker, C.; Soltan-Panahi, P.; Kronjäger, J.; Dörscher, S.; Bongs, K.; Sengstock, K.

    2010-06-01

    Over recent years, exciting developments in the field of ultracold atoms confined in optical lattices have led to numerous theoretical proposals devoted to the quantum simulation of problems e.g. known from condensed matter physics. Many of those ideas demand experimental environments with non-cubic lattice geometries. In this paper, we report on the implementation of a versatile three-beam lattice allowing for the generation of triangular as well as hexagonal optical lattices. As an important step, the superfluid-Mott insulator (SF-MI) quantum phase transition has been observed and investigated in detail in this lattice geometry for the first time. In addition to this, we study the physics of spinor Bose-Einstein condensates (BEC) in the presence of the triangular optical lattice potential, especially spin changing dynamics across the SF-MI transition. Our results suggest that, below the SF-MI phase transition, a well-established mean-field model describes the observed data when renormalizing the spin-dependent interaction. Interestingly, this opens up new perspectives for a lattice-driven tuning of a spin dynamics resonance occurring through the interplay of the quadratic Zeeman effect and spin-dependent interaction. Finally, we discuss further lattice configurations that can be realized with our setup.

  18. Chiral and continuum extrapolation of partially quenched lattice results

    SciTech Connect

    C.R. Allton; W. Armour; D.B. Leinweber; A.W. Thomas; R.D. Young

    2005-04-01

    The vector meson mass is extracted from a large sample of partially quenched, two-flavor lattice QCD simulations. For the first time, discretization, finite-volume and partial quenching artifacts are treated in a unified chiral effective field theory analysis of the lattice simulation results.

  19. The leading hadronic vacuum polarisation on the lattice

    SciTech Connect

    Della Morte, Michele; Wittig, Hartmut; Jaeger, Benjamin; Juettner, Andreas

    2011-05-23

    After discussing the relevance of a first principles theory-prediction of the hadronic vacuum polarisation for Standard Model tests, the theoretical challenges for its computation in lattice QCD are reviewed. New ideas that will potentially improve the quality of lattice simulations will be introduced and the status of ongoing simulations will be presented briefly.

  20. Building the RHIC tracking lattice model

    SciTech Connect

    Luo, Y.; Fischer, W.; Tepikian, S.

    2010-01-27

    In this note we outline the procedure to build a realistic lattice model for the RHIC beam-beam tracking simulation. We will install multipole field errors in the arc main dipoles, arc main quadrupols and interaction region magnets (DX, D0, and triplets) and introduce a residual closed orbit, tune ripples, and physical apertures in the tracking lattice model. Nonlinearities such as local IR multipoles, second order chromaticies and third order resonance driving terms are also corrected before tracking.

  1. 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.

  2. Sustainable sex ratio in lattice populations

    NASA Astrophysics Data System (ADS)

    Tainaka, K.; Hayashi, T.; Yoshimura, J.

    2006-05-01

    We present a lattice model of mating populations. Simulation is performed by two different methods: local and global interactions. Simulation results account for the reason why the observed sex ratio is nearly one half in many animals. The male-biased sex ratio, such as in human populations, is also explained.

  3. Lattice invariants for knots

    SciTech Connect

    Janse Van Rensburg, E.J.

    1996-12-31

    The geometry of polygonal knots in the cubic lattice may be used to define some knot invariants. One such invariant is the minimal edge number, which is the minimum number of edges necessary (and sufficient) to construct a lattice knot of given type. In addition, one may also define the minimal (unfolded) surface number, and the minimal (unfolded) boundary number; these are the minimum number of 2-cells necessary to construct an unfolded lattice Seifert surface of a given knot type in the lattice, and the minimum number of edges necessary in a lattice knot to guarantee the existence of an unfolded lattice Seifert surface. In addition, I derive some relations amongst these invariants. 8 refs., 5 figs., 2 tabs.

  4. Lattice splitting under intermittent flows

    NASA Astrophysics Data System (ADS)

    Schläpfer, Markus; Trantopoulos, Konstantinos

    2010-05-01

    We study the splitting of regular square lattices subject to stochastic intermittent flows. Various flow patterns are produced by different groupings of the nodes, based on their random alternation between two possible states. The resulting flows on the lattices decrease with the number of groups according to a power law. By Monte Carlo simulations we reveal how the time span until the occurrence of a splitting depends on the flow patterns. Increasing the flow fluctuation frequency shortens this time span, which reaches a minimum before rising again due to inertia effects incorporated in the model. The size of the largest connected component after the splitting is rather independent of the flow fluctuation frequency but slightly decreases with the link capacities. Our findings carry important implications for real-world networks, such as electric power grids with a large share of renewable intermittent energy sources.

  5. Lattice splitting under intermittent flows.

    PubMed

    Schläpfer, Markus; Trantopoulos, Konstantinos

    2010-05-01

    We study the splitting of regular square lattices subject to stochastic intermittent flows. Various flow patterns are produced by different groupings of the nodes, based on their random alternation between two possible states. The resulting flows on the lattices decrease with the number of groups according to a power law. By Monte Carlo simulations we reveal how the time span until the occurrence of a splitting depends on the flow patterns. Increasing the flow fluctuation frequency shortens this time span, which reaches a minimum before rising again due to inertia effects incorporated in the model. The size of the largest connected component after the splitting is rather independent of the flow fluctuation frequency but slightly decreases with the link capacities. Our findings carry important implications for real-world networks, such as electric power grids with a large share of renewable intermittent energy sources. PMID:20866296

  6. Nuclear Force from Lattice QCD

    SciTech Connect

    Ishii, N.; Aoki, S.; Hatsuda, T.

    2007-07-13

    The nucleon-nucleon (NN) potential is studied by lattice QCD simulations in the quenched approximation, using the plaquette gauge action and the Wilson quark action on a 32{sup 4} [{approx_equal}(4.4 fm){sup 4}] lattice. A NN potential V{sub NN}(r) is defined from the equal-time Bethe-Salpeter amplitude with a local interpolating operator for the nucleon. By studying the NN interaction in the {sup 1}S{sub 0} and {sup 3}S{sub 1} channels, we show that the central part of V{sub NN}(r) has a strong repulsive core of a few hundred MeV at short distances (r < or approx. 0.5 fm) surrounded by an attractive well at medium and long distances. These features are consistent with the known phenomenological features of the nuclear force.

  7. Nuclear force from lattice QCD.

    PubMed

    Ishii, N; Aoki, S; Hatsuda, T

    2007-07-13

    The nucleon-nucleon (NN) potential is studied by lattice QCD simulations in the quenched approximation, using the plaquette gauge action and the Wilson quark action on a 32(4) [approximately (4.4 fm)(4)] lattice. A NN potential V(NN)(r) is defined from the equal-time Bethe-Salpeter amplitude with a local interpolating operator for the nucleon. By studying the NN interaction in the (1)S(0) and (3)S(1) channels, we show that the central part of V(NN)(r) has a strong repulsive core of a few hundred MeV at short distances (r approximately < 0.5 fm) surrounded by an attractive well at medium and long distances. These features are consistent with the known phenomenological features of the nuclear force. PMID:17678213

  8. Scattering in Quantum Lattice Gases

    NASA Astrophysics Data System (ADS)

    O'Hara, Andrew; Love, Peter

    2009-03-01

    Quantum Lattice Gas Automata (QLGA) are of interest for their use in simulating quantum mechanics on both classical and quantum computers. QLGAs are an extension of classical Lattice Gas Automata where the constraint of unitary evolution is added. In the late 1990s, David A. Meyer as well as Bruce Boghosian and Washington Taylor produced similar models of QLGAs. We start by presenting a unified version of these models and study them from the point of view of the physics of wave-packet scattering. We show that the Meyer and Boghosian-Taylor models are actually the same basic model with slightly different parameterizations and limits. We then implement these models computationally using the Python programming language and show that QLGAs are able to replicate the analytic results of quantum mechanics (for example reflected and transmitted amplitudes for step potentials and the Klein paradox).

  9. Dynamic Behavior of Engineered Lattice Materials

    NASA Astrophysics Data System (ADS)

    Hawreliak, J. A.; Lind, J.; Maddox, B.; Barham, M.; Messner, M.; Barton, N.; Jensen, B. J.; Kumar, M.

    2016-06-01

    Additive manufacturing (AM) is enabling the fabrication of materials with engineered lattice structures at the micron scale. These mesoscopic structures fall between the length scale associated with the organization of atoms and the scale at which macroscopic structures are constructed. Dynamic compression experiments were performed to study the emergence of behavior owing to the lattice periodicity in AM materials on length scales that approach a single unit cell. For the lattice structures, both bend and stretch dominated, elastic deflection of the structure was observed ahead of the compaction of the lattice, while no elastic deformation was observed to precede the compaction in a stochastic, random structure. The material showed lattice characteristics in the elastic response of the material, while the compaction was consistent with a model for compression of porous media. The experimental observations made on arrays of 4 × 4 × 6 lattice unit cells show excellent agreement with elastic wave velocity calculations for an infinite periodic lattice, as determined by Bloch wave analysis, and finite element simulations.

  10. Dynamic Behavior of Engineered Lattice Materials

    PubMed Central

    Hawreliak, J. A.; Lind, J.; Maddox, B.; Barham, M.; Messner, M.; Barton, N.; Jensen, B. J.; Kumar, M.

    2016-01-01

    Additive manufacturing (AM) is enabling the fabrication of materials with engineered lattice structures at the micron scale. These mesoscopic structures fall between the length scale associated with the organization of atoms and the scale at which macroscopic structures are constructed. Dynamic compression experiments were performed to study the emergence of behavior owing to the lattice periodicity in AM materials on length scales that approach a single unit cell. For the lattice structures, both bend and stretch dominated, elastic deflection of the structure was observed ahead of the compaction of the lattice, while no elastic deformation was observed to precede the compaction in a stochastic, random structure. The material showed lattice characteristics in the elastic response of the material, while the compaction was consistent with a model for compression of porous media. The experimental observations made on arrays of 4 × 4 × 6 lattice unit cells show excellent agreement with elastic wave velocity calculations for an infinite periodic lattice, as determined by Bloch wave analysis, and finite element simulations. PMID:27321697

  11. Dynamic Behavior of Engineered Lattice Materials.

    PubMed

    Hawreliak, J A; Lind, J; Maddox, B; Barham, M; Messner, M; Barton, N; Jensen, B J; Kumar, M

    2016-01-01

    Additive manufacturing (AM) is enabling the fabrication of materials with engineered lattice structures at the micron scale. These mesoscopic structures fall between the length scale associated with the organization of atoms and the scale at which macroscopic structures are constructed. Dynamic compression experiments were performed to study the emergence of behavior owing to the lattice periodicity in AM materials on length scales that approach a single unit cell. For the lattice structures, both bend and stretch dominated, elastic deflection of the structure was observed ahead of the compaction of the lattice, while no elastic deformation was observed to precede the compaction in a stochastic, random structure. The material showed lattice characteristics in the elastic response of the material, while the compaction was consistent with a model for compression of porous media. The experimental observations made on arrays of 4 × 4 × 6 lattice unit cells show excellent agreement with elastic wave velocity calculations for an infinite periodic lattice, as determined by Bloch wave analysis, and finite element simulations. PMID:27321697

  12. Random sequential adsorption on imprecise lattice.

    PubMed

    Privman, Vladimir; Yan, Han

    2016-06-28

    We report a surprising result, established by numerical simulations and analytical arguments for a one-dimensional lattice model of random sequential adsorption, that even an arbitrarily small imprecision in the lattice-site localization changes the convergence to jamming from fast, exponential, to slow, power-law, with, for some parameter values, a discontinuous jump in the jamming coverage value. This finding has implications for irreversible deposition on patterned substrates with pre-made landing sites for particle attachment. We also consider a general problem of the particle (depositing object) size not an exact multiple of the lattice spacing, and the lattice sites themselves imprecise, broadened into allowed-deposition intervals. Regions of exponential vs. power-law convergence to jamming are identified, and certain conclusions regarding the jamming coverage are argued for analytically and confirmed numerically. PMID:27369530

  13. Supersymmetry on the lattice

    NASA Astrophysics Data System (ADS)

    Bergner, Georg; Catterall, Simon

    2016-08-01

    We discuss the motivations, difficulties and progress in the study of supersymmetric lattice gauge theories focusing in particular on 𝒩 = 1 and 𝒩 = 4 super-Yang-Mills in four dimensions. Brief reviews of the corresponding lattice formalisms are given and current results are presented and discussed. We conclude with a summary of the main aspects of current work and prospects for the future.

  14. Flat Band Quastiperiodic Lattices

    NASA Astrophysics Data System (ADS)

    Bodyfelt, Joshua; Flach, Sergej; Danieli, Carlo

    2014-03-01

    Translationally invariant lattices with flat bands (FB) in their band structure possess irreducible compact localized flat band states, which can be understood through local rotation to a Fano structure. We present extension of these quasi-1D FB structures under incommensurate lattices, reporting on the FB effects to the Metal-Insulator Transition.

  15. Laterally closed lattice homomorphisms

    NASA Astrophysics Data System (ADS)

    Toumi, Mohamed Ali; Toumi, Nedra

    2006-12-01

    Let A and B be two Archimedean vector lattices and let be a lattice homomorphism. We call that T is laterally closed if T(D) is a maximal orthogonal system in the band generated by T(A) in B, for each maximal orthogonal system D of A. In this paper we prove that any laterally closed lattice homomorphism T of an Archimedean vector lattice A with universal completion Au into a universally complete vector lattice B can be extended to a lattice homomorphism of Au into B, which is an improvement of a result of M. Duhoux and M. Meyer [M. Duhoux and M. Meyer, Extended orthomorphisms and lateral completion of Archimedean Riesz spaces, Ann. Soc. Sci. Bruxelles 98 (1984) 3-18], who established it for the order continuous lattice homomorphism case. Moreover, if in addition Au and B are with point separating order duals (Au)' and B' respectively, then the laterally closedness property becomes a necessary and sufficient condition for any lattice homomorphism to have a similar extension to the whole Au. As an application, we give a new representation theorem for laterally closed d-algebras from which we infer the existence of d-algebra multiplications on the universal completions of d-algebras.

  16. Continuous partition lattice

    PubMed Central

    Björner, Anders

    1987-01-01

    A continuous analogue to the partition lattices is presented. This is the metric completion of the direct limit of a system of embeddings of the finite partition lattices. The construction is analogous to von Neumann's construction of a continuous geometry over a field F from the finite-dimensional projective geometries over F. PMID:16593874

  17. Honeycomb lattices with defects

    NASA Astrophysics Data System (ADS)

    Spencer, Meryl A.; Ziff, Robert M.

    2016-04-01

    In this paper, we introduce a variant of the honeycomb lattice in which we create defects by randomly exchanging adjacent bonds, producing a random tiling with a distribution of polygon edges. We study the percolation properties on these lattices as a function of the number of exchanged bonds using an alternative computational method. We find the site and bond percolation thresholds are consistent with other three-coordinated lattices with the same standard deviation in the degree distribution of the dual; here we can produce a continuum of lattices with a range of standard deviations in the distribution. These lattices should be useful for modeling other properties of random systems as well as percolation.

  18. 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).

  19. Towards the continuum limit of the lattice Landau gauge gluon propagator

    SciTech Connect

    Oliveira, O.; Silva, P. J.

    2011-05-23

    The infrared behaviour of the lattice Landau gauge gluon propagator is discussed, combining results from simulations with different volumes and lattice spacings. In particular, the Cucchieri-Mendes bounds are computed and their implications for D(0) discussed.

  20. 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.