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Sample records for full-qcd lattice simulations

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

    SciTech Connect

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

    1987-08-01

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

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

    SciTech Connect

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

    1994-07-01

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

  3. Full QCD hadron spectroscopy with two flavors of dynamical Kogut-Susskind quarks on the lattice

    SciTech Connect

    Fukugita, M. ); Ishizuka, N. , Ibaraki 305 ); Mino, H. ); Okawa, M. , Ibaraki 305 ); Ukawa, A. )

    1993-05-15

    A full lattice QCD simulation is carried out with two flavors of Kogut-Susskind staggered dynamical quarks using lattices of a size ranging from 4[sup 4] to 20[sup 4] at the gauge coupling constant [beta]=6/[ital g][sup 2]=5.7 with the quark mass of [ital m][sub [ital q

  4. 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.

  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 PAGES

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

    2011-09-01

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

  7. 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.

  8. Commissioning Simulations for the APS Upgrade Lattice

    SciTech Connect

    Sajaev, V.; Borland, M.

    2015-01-01

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

  9. 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.

  10. 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.

  11. 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.

  12. Chiral magnetic effect in a lattice model

    NASA Astrophysics Data System (ADS)

    Feng, Bo; Hou, De-fu; Liu, Hui; Ren, Hai-cang; Wu, Ping-ping; Wu, Yan

    2017-06-01

    We study analytically the one-loop contribution to the chiral magnetic effect (CME) using lattice regularization with a Wilson fermion field. In the continuum limit, we find that the chiral magnetic current vanishes at nonzero temperature but emerges at zero temperature consistent with that found by Pauli-Villas regularization. For finite lattice size, however, the chiral magnetic current is nonvanishing at nonzero temperature. But the numerical value of the coefficient of CME current is very small compared with that extracted from the full QCD simulation for the same lattice parameters. The possibility of higher-order corrections from QCD dynamics is also assessed.

  13. Euclidean lattice simulation for dynamical supersymmetry breaking

    SciTech Connect

    Kanamori, Issaku; Suzuki, Hiroshi; Sugino, Fumihiko

    2008-05-01

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

  14. Staggered Fermion Thermodynamics using Anisotropic Lattices

    NASA Astrophysics Data System (ADS)

    Levkova, L.

    2003-05-01

    Numerical simulations of full QCD on anisotropic lattices provide a convenient way to study QCD thermodynamics with fixed physics scales and reduced lattice spacing errors. We report results from calculations with 2-flavors of dynamical fermions where all bare parameters and hence the physics scales are kept constant while the temperature is changed in small steps by varying only the number of the time slices. The results from a series of zero-temperature scale setting simulations are used to determine the Karsch coefficients and the equation of state at finite temperatures.

  15. 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.

  16. 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.

  17. 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.

  18. Two-flavor QCD thermodynamics using anisotropic lattices

    NASA Astrophysics Data System (ADS)

    Levkova, Ludmila; Manke, Thomas; Mawhinney, Robert

    2006-04-01

    Numerical simulations of full QCD on anisotropic lattices provide a convenient way to study QCD thermodynamics with fixed physics scales and reduced lattice spacing errors. We report results from calculations with two flavors of dynamical staggered fermions, where all bare parameters and the renormalized anisotropy are kept constant and the temperature is changed in small steps by varying only the number of time slices. Including results from zero-temperature scale-setting simulations, which determine the Karsch coefficients, allows for the calculation of the equation of state at finite temperatures.

  19. Full lattice QCD study of the κ scalar meson

    NASA Astrophysics Data System (ADS)

    Fu, Zi-Wen; Carleton, DeTar

    2011-12-01

    We studied the κ light scalar meson in 2+1 flavor full QCD with sufficiently light u and d quarks. Via lattice simulation we measured the correlators for the κ channel in the “Asqtad" improved staggered fermion formulation. After chiral extrapolation we obtained the mass of the κ meson with 826 ± 119 MeV, which is within recent experimental values of 800-900 MeV. The simulations were carried out with the MILC 2+1 flavor gauge configurations at lattice spacing a≈0.15 fm.

  20. Lattice QCD simulation with the overlap Dirac operator

    NASA Astrophysics Data System (ADS)

    Howard, Joseph

    A complete understanding of the predictions of Quantum Chromodynamics (QCD) will be an important part of moving particle physics beyond the current Standard Model. At the energy scales relevant to bound QCD systems, such as the pion and the proton, non-perturbative techniques must be used to estimate QCD predictions. The non-perturbative method used to investigate QCD is lattice QCD, or QCD on a discrete spacetime lattice. One aspect of continuum QCD that should be preserved in lattice QCD is chiral symmetry. The inability of maintaining such symmetry in the discretization of the Dirac equation has for years been a shortcoming of lattice QCD. Recently, however, Neuberger has introduced the overlap Dirac operator, which preserves exact chiral symmetry, even at finite lattice spacing. This dissertation describes a simulation of lattice QCD using the Wilson gauge action and the overlap Dirac operator, performed on two separate lattices. The first was an 183 x 64 lattice (where the first number represents the spatial extent and the second the extent in time) with coupling beta = 6.0 (lattice spacing a-1 ≃ 2.0 GeV), and the second a 143 x 48 lattice with coupling beta = 5.85 (lattice spacing a-1 ≃ 1.5 GeV). The finer 183 x 64 lattice size was chosen in order to allow a large enough extent in time for prediction of QCD observables that previous investigations using smaller lattices were unable to predict. The coarser 143 x 48 lattice was chosen to have roughly the same physical volume as the finer lattice, allowing for an investigation into scaling effects. The dissertation begins with a review of the basics of QCD and lattice QCD, including descriptions of the overlap Dirac operator and chiral symmetry on the lattice. Next, the results from the two simulations are presented. The chiral nature of the overlap Dirac operator is confirmed. The light hadron spectrum is presented, along with decay constants and other observables. An investigation is described on the use

  1. Bulk properties of QCD matter from lattice simulations

    NASA Astrophysics Data System (ADS)

    Ratti, Claudia

    2017-01-01

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

  2. 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).

  3. Lattice Boltzmann model for simulating temperature-sensitive ferrofluids.

    PubMed

    Niu, Xiao-Dong; Yamaguchi, Hiroshi; Yoshikawa, Keisuke

    2009-04-01

    In this paper, a lattice Boltzmann model for simulating temperature-sensitive ferrofluids is presented. The lattice Boltzmann equation for modeling the magnetic field is formulated using a scalar magnetic potential. Introducing a time derivative into the original elliptic equation for the scalar potential leads to an advection-diffusion equation, with an effective velocity determined by the temperature gradient. The time derivative is multiplied by an adjustable preconditioning parameter to ensure that the lattice Boltzmann solution remain close to a solution of the original elliptic equation for the scalar potential. To test the present lattice Boltzmann model, numerical simulations for the thermomagnetic nature convection of the ferrofluids in a cubic cavity are carried out. Good agreement between the obtained results and experimental data shows that the present lattice Boltzmann model is promising for studying temperature-sensitive ferrofluid flows.

  4. 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.

  5. 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.

  6. 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.

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

    NASA Astrophysics Data System (ADS)

    Duan, Zhe; Qin, Qing

    2016-01-01

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

  8. Quantum simulation of decoherence in optical waveguide lattices.

    PubMed

    Longhi, Stefano

    2013-11-15

    We suggest that propagation of nonclassical light in lattices of optical waveguides can provide a laboratory tool to simulate quantum decoherence phenomena with high non-Markovian features. As examples, we study decoherence of optical Schrödinger cats in a lattice that mimics a dissipative quantum harmonic oscillator coupled to a quantum bath, showing fractional decoherence in the strong coupling regime, and Bloch oscillations of optical Schrödinger cats, where damped revivals of the coherence can be observed.

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

    PubMed

    Musavi, S Hossein; Ashrafizaadeh, Mahmud

    2015-02-01

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

  10. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2011-03-01

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

  12. 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.

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

    SciTech Connect

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

    2010-04-14

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

  14. Lattice Boltzmann modeling and simulation of liquid jet breakup

    NASA Astrophysics Data System (ADS)

    Saito, Shimpei; Abe, Yutaka; Koyama, Kazuya

    2017-07-01

    A three-dimensional color-fluid lattice Boltzmann model for immiscible two-phase flows is developed in the framework of a three-dimensional 27-velocity (D3Q27) lattice. The collision operator comprises the D3Q27 versions of three suboperators: a multiple-relaxation-time (MRT) collision operator, a generalized Liu-Valocchi-Kang perturbation operator, and a Latva-Kokko-Rothman recoloring operator. A D3Q27 version of an enhanced equilibrium distribution function is also incorporated into this model to improve the Galilean invariance. Three types of numerical tests, namely, a static droplet, an oscillating droplet, and the Rayleigh-Taylor instability, show a good agreement with analytical solutions and numerical simulations. Following these numerical tests, this model is applied to liquid-jet-breakup simulations. The simulation conditions are matched to the conditions of the previous experiments. In this case, numerical stability is maintained throughout the simulation, although the kinematic viscosity for the continuous phase is set as low as 1.8 ×10-4 , in which case the corresponding Reynolds number is 3.4 ×103 ; the developed lattice Boltzmann model based on the D3Q27 lattice enables us to perform the simulation with parameters directly matched to the experiments. The jet's liquid column transitions from an asymmetrical to an axisymmetrical shape, and entrainment occurs from the side of the jet. The measured time history of the jet's leading-edge position shows a good agreement with the experiments. Finally, the reproducibility of the regime map for liquid-liquid systems is assessed. The present lattice Boltzmann simulations well reproduce the characteristics of predicted regimes, including varicose breakup, sinuous breakup, and atomization.

  15. 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.

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

    NASA Astrophysics Data System (ADS)

    Lee, D.

    2007-10-01

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

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

    SciTech Connect

    Mackenzie, Paul B.; /Fermilab

    2005-01-01

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

  18. Simulation of plume dynamics by the Lattice Boltzmann Method

    NASA Astrophysics Data System (ADS)

    Mora, Peter; Yuen, David A.

    2017-09-01

    The Lattice Boltzmann Method (LBM) is a semi-microscopic method to simulate fluid mechanics by modelling distributions of particles moving and colliding on a lattice. We present 2-D simulations using the LBM of a fluid in a rectangular box being heated from below, and cooled from above, with a Rayleigh of Ra = 108, similar to current estimates of the Earth's mantle, and a Prandtl number of 5000. At this Prandtl number, the flow is found to be in the non-inertial regime where the inertial terms denoted I ≪ 1. Hence, the simulations presented lie within the regime of relevance for geodynamical problems. We obtain narrow upwelling plumes with mushroom heads and chutes of downwelling fluid as expected of a flow in the non-inertial regime. The method developed demonstrates that the LBM has great potential for simulating thermal convection and plume dynamics relevant to geodynamics, albeit with some limitations.

  19. Coupling lattice Boltzmann model for simulation of thermal flows on standard lattices.

    PubMed

    Li, Q; Luo, K H; He, Y L; Gao, Y J; Tao, W Q

    2012-01-01

    In this paper, a coupling lattice Boltzmann (LB) model for simulating thermal flows on the standard two-dimensional nine-velocity (D2Q9) lattice is developed in the framework of the double-distribution-function (DDF) approach in which the viscous heat dissipation and compression work are considered. In the model, a density distribution function is used to simulate the flow field, while a total energy distribution function is employed to simulate the temperature field. The discrete equilibrium density and total energy distribution functions are obtained from the Hermite expansions of the corresponding continuous equilibrium distribution functions. The pressure given by the equation of state of perfect gases is recovered in the macroscopic momentum and energy equations. The coupling between the momentum and energy transports makes the model applicable for general thermal flows such as non-Boussinesq flows, while the existing DDF LB models on standard lattices are usually limited to Boussinesq flows in which the temperature variation is small. Meanwhile, the simple structure and general features of the DDF LB approach are retained. The model is tested by numerical simulations of thermal Couette flow, attenuation-driven acoustic streaming, and natural convection in a square cavity with small and large temperature differences. The numerical results are found to be in good agreement with the analytical solutions and/or other numerical results reported in the literature.

  20. 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.

  1. pion Kaon Scattering in full QCD with domain wall valence quarks

    SciTech Connect

    Silas Beane; Paulo Bedaque; Thomas Luu; Konstantinos Orginos; Elisabetta Pallante; Assumpta Parreno; Martin Savage

    2006-07-24

    We calculate the {pi}{sup +}K{sup +} scattering length at pion masses of m{sub {pi}} {approx} 290, 350, 490 and 600 MeV in fully-dynamical lattice QCD with domain-wall valence quarks and rooted staggered sea quarks. The lattice data, analyzed at next-to-leading order in chiral perturbation theory, allows an extraction of the full piK scattering amplitude at threshold. Extrapolating to the physical point gives m{sub {pi}} {alpha}{sub 3/2} = -0.0574 {+-} 0.0016{sub -0.0058}{sup +0.0024} and m{sub {pi}} {alpha}{sub 1/2} = 0.1725 {+-} 0.0017{sub -0.0156}{sup +0.0023} for the I = 3/2 and I = 1/2 scattering lengths, respectively, where the first error is statistical and the second error is an estimate of the systematic error due to truncation of the chiral expansion.

  2. A simulator for discrete quantum walks on lattices

    NASA Astrophysics Data System (ADS)

    Rodrigues, J.; Paunković, N.; Mateus, P.

    In this paper, we present a simulator for two-particle quantum walks on the line and one-particle on a two-dimensional squared lattice. It can be used to investigate the equivalence between the two cases (one- and two-particle walks) for various boundary conditions (open, circular, reflecting, absorbing and their combinations). For the case of a single walker on a two-dimensional lattice, the simulator can also implement the Möbius strip. Furthermore, other topologies for the walker are also simulated by the proposed tool, like certain types of planar graphs with degree up to 4, by considering missing links over the lattice. The main purpose of the simulator is to study the genuinely quantum effects on the global properties of the two-particle joint probability distribution on the entanglement between the walkers/axis. For that purpose, the simulator is designed to compute various quantities such as: the entanglement and classical correlations, (classical and quantum) mutual information, the average distance between the two walkers, different hitting times and quantum discord. These quantities are of vital importance in designing possible algorithmic applications of quantum walks, namely in search, 3-SAT problems, etc. The simulator can also implement the static partial measurements of particle(s) positions and dynamic breaking of the links between certain nodes, both of which can be used to investigate the effects of decoherence on the walker(s). Finally, the simulator can be used to investigate the dynamic Anderson-like particle localization by varying the coin operators of certain nodes on the line/lattice. We also present some illustrative and relevant examples of one- and two-particle quantum walks in various scenarios. The tool was implemented in C and is available on-line at http://qwsim.weebly.com/.

  3. 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.

  4. 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.

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

    PubMed

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

    2006-11-01

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

  6. 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.

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

    PubMed

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

    2011-08-19

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

  8. Thermodynamic consistency of liquid-gas lattice Boltzmann simulations.

    PubMed

    Wagner, A J

    2006-11-01

    Lattice Boltzmann simulations have been very successful in simulating liquid-gas and other multiphase fluid systems. However, the underlying second-order analysis of the equation of motion has long been known to be insufficient to consistently derive the fourth-order terms that are necessary to represent an extended interface. These same terms are also responsible for thermodynamic consistency--i.e., to obtain a true equilibrium solution with both a constant chemical potential and a constant pressure. In this article we present an equilibrium analysis of nonideal lattice Boltzmann methods of sufficient order to identify those higher-order terms that lead to a lack of thermodynamic consistency. We then introduce a thermodynamically consistent forcing method.

  9. Kinetic lattice Monte Carlo simulation of viscoelastic subdiffusion.

    PubMed

    Fritsch, Christian C; Langowski, Jörg

    2012-08-14

    We propose a kinetic Monte Carlo method for the simulation of subdiffusive random walks on a cartesian lattice. The random walkers are subject to viscoelastic forces which we compute from their individual trajectories via the fractional Langevin equation. At every step the walkers move by one lattice unit, which makes them differ essentially from continuous time random walks, where the subdiffusive behavior is induced by random waiting. To enable computationally inexpensive simulations with n-step memories, we use an approximation of the memory and the memory kernel functions with a complexity O(log n). Eventual discretization and approximation artifacts are compensated with numerical adjustments of the memory kernel functions. We verify with a number of analyses that this new method provides binary fractional random walks that are fully consistent with the theory of fractional brownian motion.

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

    DTIC Science & Technology

    2003-12-01

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

  11. 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

  12. High-Precision Monte Carlo Simulation of the Ising Models on the Penrose Lattice and the Dual Penrose Lattice

    NASA Astrophysics Data System (ADS)

    Komura, Yukihiro; Okabe, Yutaka

    2016-04-01

    We study the Ising models on the Penrose lattice and the dual Penrose lattice by means of the high-precision Monte Carlo simulation. Simulating systems up to the total system size N = 20633239, we estimate the critical temperatures on those lattices with high accuracy. For high-speed calculation, we use the generalized method of the single-GPU-based computation for the Swendsen-Wang multi-cluster algorithm of Monte Carlo simulation. As a result, we estimate the critical temperature on the Penrose lattice as Tc/J = 2.39781 ± 0.00005 and that of the dual Penrose lattice as Tc*/J = 2.14987 ± 0.00005. Moreover, we definitely confirm the duality relation between the critical temperatures on the dual pair of quasilattices with a high degree of accuracy, sinh (2J/Tc)sinh (2J/Tc*) = 1.00000 ± 0.00004.

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

    NASA Astrophysics Data System (ADS)

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

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

  14. 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.

  15. 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.

  16. 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.

  17. Modified Lattice Boltzmann method for compressible fluid simulations

    SciTech Connect

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

    2001-06-01

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

  18. 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.

  19. Quantum simulations with ultracold atoms in optical lattices.

    PubMed

    Gross, Christian; Bloch, Immanuel

    2017-09-08

    Quantum simulation, a subdiscipline of quantum computation, can provide valuable insight into difficult quantum problems in physics or chemistry. Ultracold atoms in optical lattices represent an ideal platform for simulations of quantum many-body problems. Within this setting, quantum gas microscopes enable single atom observation and manipulation in large samples. Ultracold atom-based quantum simulators have already been used to probe quantum magnetism, to realize and detect topological quantum matter, and to study quantum systems with controlled long-range interactions. Experiments on many-body systems out of equilibrium have also provided results in regimes unavailable to the most advanced supercomputers. We review recent experimental progress in this field and comment on future directions. Copyright © 2017 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works.

  20. Accounting for adsorption and desorption in lattice Boltzmann simulations.

    PubMed

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

    2013-07-01

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

  1. Accounting for adsorption and desorption in lattice Boltzmann simulations

    NASA Astrophysics Data System (ADS)

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

    2013-07-01

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

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

    NASA Astrophysics Data System (ADS)

    Binder, Kurt; Virnau, Peter

    2016-12-01

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

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

    PubMed

    Binder, Kurt; Virnau, Peter

    2016-12-07

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

  4. Simulating Electric Double Layer Capacitance by Using Lattice Boltzmann Method

    NASA Astrophysics Data System (ADS)

    Sun, Ning; Gersappe, Dilip

    2015-03-01

    By using the Lattice Boltzmann Method (LBM) we studied diffuse-charge dynamics in electrochemical systems. We use the LBM to solve Poisson-Nernst-Planck equations (PNP) and Modified Poisson-Nernst-Planck equations (MPNP). The isotropic permittivity of electrolyte is modeled using the Booth model. The results show that both steric effect (MPNP) and isotropic permittivity (Booth model) can have large influence on diffuse-charge dynamics, especially when electrolyte concentration or applied potential is high. This model can be applied to simulate electric double layer capacitance of super capacitors with complex geometry and also incorporate other effects such as heat convection in a modular manner.

  5. 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. © 2015 The Protein Society.

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

    NASA Astrophysics Data System (ADS)

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

    2013-07-01

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

  7. 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.

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

    PubMed

    de Graaf, Joost; Stenhammar, Joakim

    2017-02-01

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

  9. Lattice-Boltzmann simulations of microswimmer-tracer interactions

    NASA Astrophysics Data System (ADS)

    de Graaf, Joost; Stenhammar, Joakim

    2017-02-01

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

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. Lattice gas simulation of experimentally studied evacuation dynamics.

    PubMed

    Helbing, Dirk; Isobe, Motonari; Nagatani, Takashi; Takimoto, Kouhei

    2003-06-01

    We study the evacuation process from a classroom by means of experiments and simulations. The evacuation of students from a classroom is observed by video cameras, and the escape time of each student is measured. Our experimental results are compared with simulations based on a lattice gas model of pedestrian flows. We find that the empirically identified inefficiencies of the evacuation process can be well reproduced. Our particular focus is on the spatial dependence of the escape times on the initial positions, which is highly significant. The escape time distribution turns out to be rather broad due to a jamming (queuing) of the students at the exit, which determines not only the saturation flow (capacity) but also the temporal characteristics of the evacuation dynamics.

  15. 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.

  16. Simulation of swimming of a flexible filament using the generalized lattice-spring lattice-Boltzmann method.

    PubMed

    Wu, Tai-Hsien; Guo, Rurng-Sheng; He, Guo-Wei; Liu, Ying-Ming; Qi, Dewei

    2014-05-21

    A generalized lattice-spring lattice-Boltzmann model (GLLM) is introduced by adding a three-body force in the traditional lattice-spring model. This method is able to deal with bending deformation of flexible biological bodies in fluids. The interactions between elastic solids and fluid are treated with the immersed boundary-lattice Boltzmann method. GLLM is validated by comparing the present results with the existing theoretical and simulation results. As an application of GLLM, swimming of flagellum in fluid is simulated and propulsive force as a function of driven frequency and fluid structures at various Reynolds numbers 0.15-5.1 are presented in this paper. Copyright © 2014 Elsevier Ltd. All rights reserved.

  17. Lattice Boltzmann simulation of rarefied gas flows in microchannels

    NASA Astrophysics Data System (ADS)

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

    2005-04-01

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

  18. Density of States FFA analysis of SU(3) lattice gauge theory at a finite density of color sources

    NASA Astrophysics Data System (ADS)

    Giuliani, Mario; Gattringer, Christof

    2017-10-01

    We present a Density of States calculation with the Functional Fit Approach (DoS FFA) in SU(3) lattice gauge theory with a finite density of static color sources. The DoS FFA uses a parameterized density of states and determines the parameters of the density by fitting data from restricted Monte Carlo simulations with an analytically known function. We discuss the implementation of DoS FFA and the results for a qualitative picture of the phase diagram in a model which is a further step towards implementing DoS FFA in full QCD. We determine the curvature κ in the μ-T phase diagram and find a value close to the results published for full QCD.

  19. Lattice simulations of real-time quantum fields

    NASA Astrophysics Data System (ADS)

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

    2007-02-01

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

  20. Lattice Boltzmann algorithm to simulate isotropic-nematic emulsions.

    PubMed

    Sulaiman, N; Marenduzzo, D; Yeomans, J M

    2006-10-01

    We present lattice Boltzmann simulations of the dynamical equations of motion of a drop of isotropic fluid in a nematic liquid crystal solvent, both in the absence and in the presence of an electric field. The coupled equations we solve are the Beris-Edward equations for the dynamics of the tensor order parameter describing the nematic solvent, the Cahn-Hilliard equation for the concentration evolution, and the Navier-Stokes equations for the determination of the instantaneous velocity field. We implement the lattice Boltzmann algorithm to ensure that spurious velocities are close to zero in equilibrium. We first study the effects of the liquid crystal elastic constant, K, anchoring strength, W, and surface tension, sigma, on the shape of the droplet and on the director field texture in equilibrium. We then consider how the drop behaves as the director field is switched by an applied electric field. We also show that the algorithm allows us to follow the motion of a drop of isotropic fluid placed in a liquid crystal cell with a tilted director field at the boundaries.

  1. 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.

  2. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2016-10-01

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

  4. 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.

  5. 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.

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

    NASA Astrophysics Data System (ADS)

    Romano, Silvano

    2008-02-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2016-10-01

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

  8. 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.

  9. Lattice Boltzmann simulations of multiple-droplet interaction dynamics

    NASA Astrophysics Data System (ADS)

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

    2014-03-01

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

  10. QCD thermodynamics on a lattice

    NASA Astrophysics Data System (ADS)

    Levkova, Ludmila A.

    Numerical simulations of full QCD on anisotropic lattices provide a convenient way to study QCD thermodynamics with fixed physics scales and reduced lattice spacing errors. We report results from calculations with two flavors of dynamical staggered fermions, where all bare parameters and the renormalized anisotropy are kept constant and the temperature is changed in small steps by varying only the number of time slices. Including results from zero-temperature scale setting simulations, which determine the Karsch coefficients, allows for the calculation of the Equation of State at finite temperatures. We also report on studies of the chiral properties of dynamical domain-wall fermions combined with the DBW2 gauge action for different gauge couplings and fermion masses. For quenched theories, the DBW2 action gives a residual chiral symmetry breaking much smaller than what was found with more traditional choices for the gauge action. Our goal is to investigate the possibilities which this and further improvements provide for the study of QCD thermodynamics and other simulations at stronger couplings.

  11. Lattice Boltzmann Simulations of Evaporating Droplets with Nanoparticles

    NASA Astrophysics Data System (ADS)

    Zhao, Mingfei; Yong, Xin

    2016-11-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2017-02-01

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

  13. On the transverse-traceless projection in lattice simulations of gravitational wave production

    SciTech Connect

    Figueroa, Daniel G.; García-Bellido, Juan

    2011-11-01

    It has recently been pointed out that the usual procedure employed in order to obtain the transverse-traceless (TT) part of metric perturbations in lattice simulations was inconsistent with the fact that those fields live in the lattice and not in the continuum. It was claimed that this could lead to a larger amplitude and a wrong shape for the gravitational wave (GW) spectra obtained in numerical simulations of (p)reheating. In order to address this issue, we have defined a consistent prescription in the lattice for extracting the TT part of the metric perturbations. We demonstrate explicitly that the GW spectra obtained with the old continuum-based TT projection only differ marginally in amplitude and shape with respect to the new lattice-based ones. We conclude that one can therefore trust the predictions appearing in the literature on the spectra of GW produced during (p)reheating and similar scenarios simulated on a lattice.

  14. Ising model simulation in directed lattices and networks

    NASA Astrophysics Data System (ADS)

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

    2006-01-01

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

  15. Numerical simulation for the Gross-Pitaevskii equation based on the lattice Boltzmann method

    NASA Astrophysics Data System (ADS)

    Wang, Huimin

    2017-09-01

    A lattice Boltzmann model for the Gross-Pitaevskii equation is proposed in this paper. Some numerical tests for one- and two-dimensional Gross-Pitaevskii equation have been conducted. The waves of the Gross-Pitaevskii equation are simulated. Numerical results show that the lattice Boltzmann method is an effective method for the wave of the Gross-Pitaevskii equation.

  16. Lattice gas simulations of dynamical geometry in one dimension.

    PubMed

    Love, Peter J; Boghosian, Bruce M; Meyer, David A

    2004-08-15

    We present numerical results obtained using a lattice gas model with dynamical geometry. The (irreversible) macroscopic behaviour of the geometry (size) of the lattice is discussed in terms of a simple scaling theory and obtained numerically. The emergence of irreversible behaviour from the reversible microscopic lattice gas rules is discussed in terms of the constraint that the macroscopic evolution be reproducible. The average size of the lattice exhibits power-law growth with exponent at late times. The deviation of the macroscopic behaviour from reproducibility for particular initial conditions ('rogue states') is investigated as a function of system size. The number of such 'rogue states' is observed to decrease with increasing system size. Two mean-field analyses of the macroscopic behaviour are also presented. Copyright 2004 The Royal Society

  17. Site-Resolved Quantum Simulation of Fermion Lattice Problems

    DTIC Science & Technology

    2011-04-01

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

  18. 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.

  19. 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.

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

    NASA Astrophysics Data System (ADS)

    Poozesh, Amin; Mirzaei, Masoud

    2017-01-01

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

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

    PubMed

    Plank, Michael J; Simpson, Matthew J

    2013-11-01

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

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

    PubMed

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

    2011-10-01

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

  3. Driven optical lattices as strong-field simulators

    SciTech Connect

    Arlinghaus, Stephan; Holthaus, Martin

    2010-06-15

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

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

    SciTech Connect

    Pletzer, A.; Shvets, G.

    2002-09-03

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

  5. Entropic lattice pseudo-potentials for multiphase flow simulations at high Weber and Reynolds numbers

    NASA Astrophysics Data System (ADS)

    Montessori, A.; Prestininzi, P.; La Rocca, M.; Succi, S.

    2017-09-01

    We present an entropic version of the lattice Boltzmann pseudo-potential approach for the simulation of multiphase flows. The method is shown to correctly simulate the dynamics of impinging droplets on hydrophobic surfaces and head-on and grazing collisions between droplets, at Weber and Reynolds number regimes not accessible to previous pseudo-potential methods at comparable resolution.

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

    SciTech Connect

    Fukugita, M.; Ukawa, A.

    1988-09-15

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

  7. Green function simulation of Hamiltonian lattice models with stochastic reconfiguration

    NASA Astrophysics Data System (ADS)

    Beccaria, M.

    2000-03-01

    We apply a recently proposed Green function Monte Carlo procedure to the study of Hamiltonian lattice gauge theories. This class of algorithms computes quantum vacuum expectation values by averaging over a set of suitable weighted random walkers. By means of a procedure called stochastic reconfiguration the long standing problem of keeping fixed the walker population without a priori knowledge of the ground state is completely solved. In the U(1)_2 model, which we choose as our theoretical laboratory, we evaluate the mean plaquette and the vacuum energy per plaquette. We find good agreement with previous works using model-dependent guiding functions for the random walkers.

  8. Diffusion dominated evaporation in multicomponent lattice Boltzmann simulations

    NASA Astrophysics Data System (ADS)

    Hessling, Dennis; Xie, Qingguang; Harting, Jens

    2017-02-01

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

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

    NASA Astrophysics Data System (ADS)

    Si, Lisha; Liao, Xiaoyun; Zhou, Nengji

    2016-12-01

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

  10. Numerical analysis of the lattice Boltzmann method for simulation of linear acoustic waves

    NASA Astrophysics Data System (ADS)

    Dhuri, Dattaraj B.; Hanasoge, Shravan M.; Perlekar, Prasad; Robertsson, Johan O. A.

    2017-04-01

    We analyze a linear lattice Boltzmann (LB) formulation for simulation of linear acoustic wave propagation in heterogeneous media. We employ the single-relaxation-time Bhatnagar-Gross-Krook as well as the general multirelaxation-time collision operators. By calculating the dispersion relation for various 2D lattices, we show that the D2Q5 lattice is the most suitable model for the linear acoustic problem. We also implement a grid-refinement algorithm for the LB scheme to simulate waves propagating in a heterogeneous medium with velocity contrasts. Our results show that the LB scheme performance is comparable to the classical second-order finite-difference schemes. Given its efficiency for parallel computation, the LB method can be a cost effective tool for the simulation of linear acoustic waves in complex geometries and multiphase media.

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

    NASA Astrophysics Data System (ADS)

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

    2016-10-01

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

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

    SciTech Connect

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

    2013-01-15

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

  13. Two-Flavor Lattice-QCD Simulation in the γ Regime with Exact Chiral Symmetry

    NASA Astrophysics Data System (ADS)

    Fukaya, H.; Aoki, S.; Chiu, T. W.; Hashimoto, S.; Kaneko, T.; Matsufuru, H.; Noaki, J.; Ogawa, K.; Okamoto, M.; Onogi, T.; Yamada, N.

    2007-04-01

    We perform lattice simulations of two-flavor QCD using Neuberger’s overlap fermion, with which the exact chiral symmetry is realized at finite lattice spacings. The γ regime is reached by decreasing the light quark mass down to 3 MeV on a 163×32 lattice with a lattice spacing ˜0.11fm. We find a good agreement of the low-lying Dirac eigenvalue spectrum with the analytical predictions of the chiral random matrix theory, which reduces to the chiral perturbation theory in the γ regime. The chiral condensate is extracted as ΣMS¯(2GeV)=(251±7±11MeV)3, where the errors are statistical and an estimate of the higher order effects in the γ expansion.

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

    SciTech Connect

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

    2016-01-22

    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.

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

    NASA Astrophysics Data System (ADS)

    Liu, Qing; He, Ya-Ling

    2017-01-01

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

  16. Bound H dibaryon in flavor SU(3) limit of lattice QCD.

    PubMed

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

    2011-04-22

    The flavor-singlet H dibaryon, which has strangeness -2 and baryon number 2, is studied by the approach recently developed for the baryon-baryon interactions in lattice QCD. The flavor-singlet central potential is derived from the spatial and imaginary-time dependence of the Nambu-Bethe-Salpeter wave function measured in N(f)=3 full QCD simulations with the lattice size of L≃2,3,4  fm. The potential is found to be insensitive to the volume, and it leads to a bound H dibaryon with the binding energy of 30-40 MeV for the pseudoscalar meson mass of 673-1015 MeV.

  17. Bound H Dibaryon in Flavor SU(3) Limit of Lattice QCD

    SciTech Connect

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

    2011-04-22

    The flavor-singlet H dibaryon, which has strangeness -2 and baryon number 2, is studied by the approach recently developed for the baryon-baryon interactions in lattice QCD. The flavor-singlet central potential is derived from the spatial and imaginary-time dependence of the Nambu-Bethe-Salpeter wave function measured in N{sub f}=3 full QCD simulations with the lattice size of L{approx_equal}2,3,4 fm. The potential is found to be insensitive to the volume, and it leads to a bound H dibaryon with the binding energy of 30-40 MeV for the pseudoscalar meson mass of 673-1015 MeV.

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

    PubMed

    Lo, C F

    2014-01-27

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

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

    PubMed

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

    2010-07-28

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

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

    NASA Astrophysics Data System (ADS)

    Dupuis, A.; Koumoutsakos, P.

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

  1. Scalings in diffusion-driven reaction A+B→C: Numerical simulations by lattice BGK models

    NASA Astrophysics Data System (ADS)

    Qian, Y. H.; Orszag, S. A.

    1995-10-01

    We are interested in applying lattice BGK models to the diffusion-driven reactive system A+B→C, which was investigated by Gálfi and Rácz with an asymptotic analysis and by Chopard and Droz with a cellular automaton model. The lattice BGK model is free from noise and flexible for various applications. We derive the general reaction-diffusion equations for the lattice BGK models under the assumption of local diffusive equilibrium. Two fourth-order terms are derived and verified by numerical simulations. The motivation of this study is to compare the lattice BGK results with existing results before we apply the models to more complicated systems. The scalings concern two exponents α and β appearing in the production rate of C component R(x, t)˜t -β G(xt -α ). We find the same values for α=1/6 and β=2/3 as Gálfi and Rácz found at the long time limit. A Gaussian-like function for G is numerically obtained, which confirms a similar result of Gálfi and Rácz. On the one hand, when compared with the asymptotic analysis, lattice BGK models are easy to apply to cases where no analytic or asymptotic results exist; on the other hand, when compared with cellular automaton models, lattice BGK models are faster, simpler, and more accurate. The discrepancy of the results between the cellular automaton model and the lattice BGK models for the exponents comes from the role of the intrinsic fluctuation. Once the time and space correlation of stochastic stirring is given, we can incorporate a random fluctuating term in lattice BGK models. The Schlögl model is also tested, showing the ability of lattice BGK models for generating Turing patterns, which may stimulate further interesting investigations.

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

    NASA Astrophysics Data System (ADS)

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

    2016-11-01

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

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

    PubMed

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

    2016-11-13

    Hybrid particle-continuum computational frameworks permit the simulation of gas flows by locally adjusting the resolution to the degree of non-equilibrium displayed by the flow in different regions of space and time. In this work, we present a new scheme that couples the direct simulation Monte Carlo (DSMC) with the lattice Boltzmann (LB) method in the limit of isothermal flows. The former handles strong non-equilibrium effects, as they typically occur in the vicinity of solid boundaries, whereas the latter is in charge of the bulk flow, where non-equilibrium can be dealt with perturbatively, i.e. according to Navier-Stokes hydrodynamics. The proposed concurrent multiscale method is applied to the dilute gas Couette flow, showing major computational gains when compared with the full DSMC scenarios. In addition, it is shown that the coupling with LB in the bulk flow can speed up the DSMC treatment of the Knudsen layer with respect to the full DSMC case. In other words, LB acts as a DSMC accelerator.This article is part of the themed issue 'Multiscale modelling at the physics-chemistry-biology interface'. © 2016 The Author(s).

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

    NASA Technical Reports Server (NTRS)

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

    2005-01-01

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

  5. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2005-08-01

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

  7. 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.

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

    PubMed

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

    2005-08-01

    Liquid distributions in unsaturated porous media under different gravitational accelerations and corresponding macroscopic gaseous diffusion coefficients were investigated to enhance understanding of plant growth conditions in microgravity. We used a single-component, multiphase lattice Boltzmann code to simulate liquid configurations in two-dimensional porous media at varying water contents for different gravity conditions and measured gas diffusion through the media using a multicomponent lattice Boltzmann code. The relative diffusion coefficients (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.

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

    PubMed

    Márkus, Attila; Házi, Gábor

    2011-04-01

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

  10. 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.

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

    NASA Astrophysics Data System (ADS)

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

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

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

    PubMed

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

    2013-02-01

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

  13. Quantum simulation of the Abelian-Higgs lattice gauge theory with ultracold atoms

    NASA Astrophysics Data System (ADS)

    González-Cuadra, Daniel; Zohar, Erez; Cirac, J. Ignacio

    2017-06-01

    We present a quantum simulation scheme for the Abelian-Higgs lattice gauge theory using ultracold bosonic atoms in optical lattices. The model contains both gauge and Higgs scalar fields, and exhibits interesting phases related to confinement and the Higgs mechanism. The model can be simulated by an atomic Hamiltonian, by first mapping the local gauge symmetry to an internal symmetry of the atomic system, the conservation of hyperfine angular momentum in atomic collisions. By including auxiliary bosons in the simulation, we show how the Abelian-Higgs Hamiltonian emerges effectively. We analyze the accuracy of our method in terms of different experimental parameters, as well as the effect of the finite number of bosons on the quantum simulator. Finally, we propose possible experiments for studying the ground state of the system in different regimes of the theory, and measuring interesting high energy physics phenomena in real time.

  14. Thermal Lattice Boltzmann Simulations for Vapor-Liquid Two-Phase Flows in Two Dimensions

    NASA Astrophysics Data System (ADS)

    Wei, Yikun; Qian, Yuehong

    2011-11-01

    A lattice Boltzmann model with double distribution functions is developed to simulate thermal vapor-liquid two-phase flows. In this model, the so-called mesoscopic inter-particle pseudo-potential for the single component multi-phase lattice Boltzmann model is used to simulate the fluid dynamics and the internal energy field is simulated by using a energy distribution function. Theoretical results for large-scale dynamics including the internal energy equation can be derived and numerical results for the coexistence curve of vapor-liquid systems are in good agreement with the theoretical predictions. It is shown from numerical simulations that the model has the ability to mimic phase transitions, bubbly flows and slugging flows. This research is support in part by the grant of Education Ministry of China IRT0844 and the grant of Shanghai CST 11XD1402300.

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

    NASA Astrophysics Data System (ADS)

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

    2004-03-01

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

  16. Classical Simulation of Relativistic Zitterbewegung in Photonic Lattices

    SciTech Connect

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

    2010-10-01

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

  17. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2016-10-01

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

  19. 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.

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

    SciTech Connect

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

    2010-11-15

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

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

    NASA Astrophysics Data System (ADS)

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

    2005-11-01

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

  2. 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.

  3. Lattice QCD simulations using the OpenACC platform

    NASA Astrophysics Data System (ADS)

    Majumdar, Pushan

    2016-10-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2012-08-01

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

  5. Lattice gauge theory simulations in the quantum information era

    NASA Astrophysics Data System (ADS)

    Dalmonte, M.; Montangero, S.

    2016-07-01

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

  6. 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.

  7. 3D Flow Simulation Using Lattice Boltzmann Method on Real Carbonate Core-Plug Samples

    NASA Astrophysics Data System (ADS)

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

    2014-12-01

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

  8. Comparison of lattice-Boltzmann and brownian-dynamics simulations of polymer migration in confined flows.

    PubMed

    Kekre, Rahul; Butler, Jason E; Ladd, Anthony J C

    2010-07-01

    This paper compares results from lattice-Boltzmann and brownian-dynamics simulations of polymer migration in confined flows bounded by planar walls. We have considered both a uniform shear rate and a constant pressure gradient. Lattice-Boltzmann simulations of the center-of-mass distribution agree quantitatively with brownian-dynamics results, contradicting previously published results. The mean end-to-end distance of the extended polymer is more sensitive to grid resolution Δx and time-step Δt. Nevertheless, for sufficiently small Δx and Δt, convergent results for the polymer stretch are obtained which agree with brownian dynamics within statistical uncertainties. The brownian-dynamics simulations incorporate a mobility matrix for a confined polymer that is both symmetric and positive definite for all physically accessible configurations.

  9. 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.

  10. 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.

  11. Martian environmental simulation for a deployable lattice mast

    NASA Astrophysics Data System (ADS)

    Warden, Robert M.

    1994-11-01

    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.

  12. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2009-11-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2016-11-01

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

  15. 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.

  16. A Lattice-Boltzmann model for simulating bedform-induced hyporheic exchange

    NASA Astrophysics Data System (ADS)

    Dapelo, D.; Bridgeman, J.; Krause, S.

    2016-12-01

    Bedform-induced hyporheic exchange plays a fundamental role in the ecohydrological and biogeochemical functioning of aquifer-river interfaces. The understanding of the complex interchange of hyporheic exchange fluxes, solute and energy transport between surface and groundwater is fundamental to design effective management, restoration and pollution mitigation strategies. For the first time, the Lattice-Boltzmann method was used to simulate 2D hyporheic exchange flow across a succession of dunes. The velocity field in both surface and groundwater was simulated directly; then, residence times were computed through post-processing. As a novelty to most previous applications of similar computational fluid dynamics models, a grid-independence test was performed for to analyse independence of the results from the mesh choice. The Lattice-Boltzmann simulation results are compared to previous fluid dynamic models of similar bedforms, and the impact of the bedform on hyporheic exchange flow dynamics is discussed. As an advantage, both the free-flow and the hyporheic exchange flow are simulated within the same model, thus removing the need of developing two distinct models as well as the coupling between them: the model dynamically reproduces turbulent Navier-Stokes (surface water) or generalized Darcian (groundwater) flow, depending only on the local value of the porosity field. Through this model, the critical advantages of the Lattice-Boltzmann method, consisting of unparalleled computational parsimony, meshing simplicity and attitude towards diffuse computing, are made available for a wide range of similar applications.

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

    NASA Astrophysics Data System (ADS)

    Oulaid, Othmane; Chen, Qing; Zhang, Junfeng

    2013-11-01

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

  18. Lattice Boltzmann simulations of heat transfer in fully developed periodic incompressible flows.

    PubMed

    Wang, Zimeng; Shang, Helen; Zhang, Junfeng

    2017-06-01

    Flow and heat transfer in periodic structures are of great interest for many applications. In this paper, we carefully examine the periodic features of fully developed periodic incompressible thermal flows, and incorporate them in the lattice Boltzmann method (LBM) for flow and heat transfer simulations. Two numerical approaches, the distribution modification (DM) approach and the source term (ST) approach, are proposed; and they can both be used for periodic thermal flows with constant wall temperature (CWT) and surface heat flux boundary conditions. However, the DM approach might be more efficient, especially for CWT systems since the ST approach requires calculations of the streamwise temperature gradient at all lattice nodes. Several example simulations are conducted, including flows through flat and wavy channels and flows through a square array with circular cylinders. Results are compared to analytical solutions, previous studies, and our own LBM calculations using different simulation techniques (i.e., the one-module simulation vs. the two-module simulation, and the DM approach vs. the ST approach) with good agreement. These simple, however, representative simulations demonstrate the accuracy and usefulness of our proposed LBM methods for future thermal periodic flow simulations.

  19. Lattice Boltzmann simulations of heat transfer in fully developed periodic incompressible flows

    NASA Astrophysics Data System (ADS)

    Wang, Zimeng; Shang, Helen; Zhang, Junfeng

    2017-06-01

    Flow and heat transfer in periodic structures are of great interest for many applications. In this paper, we carefully examine the periodic features of fully developed periodic incompressible thermal flows, and incorporate them in the lattice Boltzmann method (LBM) for flow and heat transfer simulations. Two numerical approaches, the distribution modification (DM) approach and the source term (ST) approach, are proposed; and they can both be used for periodic thermal flows with constant wall temperature (CWT) and surface heat flux boundary conditions. However, the DM approach might be more efficient, especially for CWT systems since the ST approach requires calculations of the streamwise temperature gradient at all lattice nodes. Several example simulations are conducted, including flows through flat and wavy channels and flows through a square array with circular cylinders. Results are compared to analytical solutions, previous studies, and our own LBM calculations using different simulation techniques (i.e., the one-module simulation vs. the two-module simulation, and the DM approach vs. the ST approach) with good agreement. These simple, however, representative simulations demonstrate the accuracy and usefulness of our proposed LBM methods for future thermal periodic flow simulations.

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

    PubMed

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

    2013-07-01

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

  1. Finite-size effects on the lattice dynamics in spin crossover nanomaterials. II. Molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Mikolasek, Mirko; Nicolazzi, William; Terki, Férial; Molnár, Gábor; Bousseksou, Azzedine

    2017-07-01

    In the first part of this work, an experimental study of the lattice dynamics of spin crossover nanoparticles was performed using the nuclear inelastic scattering (NIS). A size dependence of low energy phonon modes appears under 10 nm, but its origin is not well understood. In this paper, we investigate the phonon confinement effects in the framework of molecular dynamics simulations by modeling three-dimensional nanoparticles considering a cubic lattice with an octahedral pattern. The vibrational density of states is computed and compared to the experiment. The simulations allow one to highlight both the role of the phonon quantification and the role of the size and shape distributions of particles on the extracted parameters leading to a better understanding of the experimental results.

  2. Simulating anomalous transport and multiphase segregation in porous media with the Lattice Boltzmann Method

    NASA Astrophysics Data System (ADS)

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

    2015-04-01

    Many hydrodynamic phenomena ranging from flows at micron scale in porous media, large Reynolds numbers flows, non-Newtonian and multiphase flows have been simulated on computers using the lattice Boltzmann (LB) method. By solving the Lattice Boltzmann Equation on unstructured meshes in three dimensions, we have developed methods to efficiently model the fluid flow in real rock samples. We use this model to study the spatio-temporal statistics of the velocity field inside three-dimensional real geometries and investigate its relation to the, in general, anomalous transport of passive tracers for a wide range of Peclet and Reynolds numbers. We extend this model by free-energy based method, which allows us to simulate binary systems with large-density ratios in a thermodynamically consistent way and track the interface explicitly. In this presentation we will present our recent results on both anomalous transport and multiphase segregation.

  3. 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.

  4. Quantum Monte Carlo simulation of a two-dimensional Majorana lattice model

    NASA Astrophysics Data System (ADS)

    Hayata, Tomoya; Yamamoto, Arata

    2017-07-01

    We study interacting Majorana fermions in two dimensions as a low-energy effective model of a vortex lattice in two-dimensional time-reversal-invariant topological superconductors. For that purpose, we implement ab initio quantum Monte Carlo simulation to the Majorana fermion system in which the path-integral measure is given by a semipositive Pfaffian. We discuss spontaneous breaking of time-reversal symmetry at finite temperatures.

  5. 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

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

    DTIC Science & Technology

    1991-03-01

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

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

    SciTech Connect

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

    1993-04-01

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

  8. 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.

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

    SciTech Connect

    Tsumaya, Akira; Ohashi, Hirotada; Akiyama, Mamoru

    1996-08-01

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

  10. 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.

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

    PubMed

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

    2007-09-01

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

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

    PubMed

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

    2011-03-01

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

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

    PubMed

    Zhang; Isbister; Evans

    2000-04-01

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

  14. 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.

  15. 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.

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

    NASA Astrophysics Data System (ADS)

    Rojas, M. I.

    2004-10-01

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

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

    PubMed

    Li, Huayu; Ki, Hyungson

    2010-07-01

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

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

    NASA Astrophysics Data System (ADS)

    Ma, Pui Wai

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

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

    NASA Astrophysics Data System (ADS)

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

    2015-04-01

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

  20. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2017-03-01

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

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

    NASA Astrophysics Data System (ADS)

    Deiterding, Ralf; Wood, Stephen L.

    2016-09-01

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

  3. 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.

  4. Lattice Boltzmann simulation of droplet formation in T-junction geometries

    NASA Astrophysics Data System (ADS)

    Busuioc, Sergiu; Ambruş, Victor E.; Sofonea, Victor

    2017-01-01

    The formation of droplets in T-junction configurations is investigated using a two-dimensional Lattice Boltzmann model for liquid-vapor systems. We use an expansion of the equilibrium distribution function with respect to Hermite polynomials and an off-lattice velocity set. To evolve the distribution functions we use the second order corner transport upwind numerical scheme and a third order scheme is used to compute the gradient operators in the force term. The droplet formation successfully recovers the squeezing, dripping and jetting regimes. We find that the droplet length decreases proportionally with the flow rate of the continuous phase and increases with the flow rate of the dispersed phase in all simulation configurations and has a linear dependency on the surface tension parameter κ.

  5. Chiral extrapolations of the ρ(770) meson in Nf=2+1 lattice QCD simulations

    DOE PAGES

    Hu, B.; Molina, R.; Döring, M.; ...

    2017-08-24

    Recentmore » $$N_f=2+1$$ lattice data for meson-meson scattering in $p$-wave and isospin $I=1$ are analyzed using a unitarized model inspired by Chiral Perturbation Theory in the inverse-amplitude formulation for two and three flavors. We perform chiral extrapolations that postdict phase shifts extracted from experiment quite well. Additionally, the low-energy constants are compared to the ones from a recent analysis of $$N_f=2$$ lattice QCD simulations to check for the consistency of the hadronic model used here. Some inconsistencies are detected in the fits to $$N_f=2+1$$ data, in contrast to the previous analysis of $$N_f=2$$ data.« less

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

    NASA Astrophysics Data System (ADS)

    Zhu, Guanyu

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

  7. A boundary condition with adjustable slip length for lattice Boltzmann simulations

    NASA Astrophysics Data System (ADS)

    Khalid Ahmed, Nayaz; Hecht, Martin

    2009-09-01

    A velocity boundary condition for the lattice Boltzmann simulation technique has been proposed recently by Hecht and Harting (2008 arXiv:0811.4593). This boundary condition is independent of the relaxation process during collision and contains no artificial slip. In this work, this boundary condition is extended to simulate slip flows. The extended boundary condition has been tested and it is found that the slip length is independent of the shear rate and the density, and proportional to the BGK relaxation time. The method is used to study slip in Poiseuille flow and in linear shear flow. Patterned walls with stripes of different slip parameters are also studied, and an anisotropy of the slip length in accordance with the surface pattern is found. The angle dependence of the simulation results perfectly agrees with theoretical expectations. The results confirm that the proposed boundary conditions can be used for simulating slip flows in microfluidics using the single-relaxation-time lattice Boltzmann technique, without any numerical slip, giving an accuracy of second order.

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

    NASA Astrophysics Data System (ADS)

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

    2013-04-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2002-05-01

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

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

    NASA Astrophysics Data System (ADS)

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

    1999-09-01

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

  11. 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.

  12. Simulation study of anisotropic random sequential adsorption of extended objects on a triangular lattice.

    PubMed

    Budinski-Petković, Lj; Lončarević, I; Jakšić, Z M; Vrhovac, S B; Svrakić, N M

    2011-11-01

    The properties of the anisotropic random sequential adsorption (RSA) of objects of various shapes on a two-dimensional triangular lattice are studied numerically by means of Monte Carlo simulations. The depositing objects are formed by self-avoiding lattice steps, whereby the first step determines the orientation of the object. Anisotropy is introduced by positing unequal probabilities for orientation of depositing objects along different directions of the lattice. This probability is equal p or (1-p)/2, depending on whether the randomly chosen orientation is horizontal or not, respectively. Approach of the coverage θ(t) to the jamming limit θ(jam) is found to be exponential θ(jam)-θ(t)is proportional to exp(-t/σ), for all probabilities p. It was shown that the relaxation time σ increases with the degree of anisotropy in the case of elongated and asymmetrical shapes. However, for rounded and symmetrical shapes, values of σ and θ(jam) are not affected by the presence of anisotropy. We finally analyze the properties of the anisotropic RSA of polydisperse mixtures of k-mers. Strong dependencies of the parameter σ and the jamming coverage θ(jam) on the degree of anisotropy are obtained. It is found that anisotropic constraints lead to the increased contribution of the longer k-mers in the total coverage fraction of the mixture.

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

    PubMed

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

    1999-09-01

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

  14. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2011-03-01

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

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

    PubMed

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

    2013-01-01

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

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

    PubMed Central

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

    2013-01-01

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

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

    PubMed

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

    2013-01-30

    Spatial stochastic simulation is a valuable technique for studying reactions in biological systems. With the availability of high-performance computing (HPC), the method is poised to allow integration of data from structural, single-molecule and biochemical studies into coherent computational models of cells. Here, we introduce the Lattice Microbes software package for simulating such cell models on HPC systems. The software performs either well-stirred or spatially resolved stochastic simulations with approximated cytoplasmic crowding in a fast and efficient manner. Our new algorithm efficiently samples the reaction-diffusion master equation using NVIDIA graphics processing units and is shown to be two orders of magnitude faster than exact sampling for large systems while maintaining an accuracy of !0.1%. Display of cell models and animation of reaction trajectories involving millions of molecules is facilitated using a plug-in to the popular VMD visualization platform. The Lattice Microbes software is open source and available for download at http://www.scs.illinois.edu/schulten/lm Copyright © 2012 Wiley Periodicals, Inc.

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

    NASA Astrophysics Data System (ADS)

    Xu, Yuanwei; Rodger, P. Mark

    2017-03-01

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

  20. 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.

  1. 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.

  2. Diffusion-driven self-assembly of rodlike particles: Monte Carlo simulation on a square lattice

    NASA Astrophysics Data System (ADS)

    Lebovka, Nikolai I.; Tarasevich, Yuri Yu.; Gigiberiya, Volodymyr A.; Vygornitskii, Nikolai V.

    2017-05-01

    The diffusion-driven self-assembly of rodlike particles was studied by means of Monte Carlo simulation. The rods were represented as linear k -mers (i.e., particles occupying k adjacent sites). In the initial state, they were deposited onto a two-dimensional square lattice of size L ×L up to the jamming concentration using a random sequential adsorption algorithm. The size of the lattice, L , was varied from 128 to 2048, and periodic boundary conditions were applied along both x and y axes, while the length of the k -mers (determining the aspect ratio) was varied from 2 to 12. The k -mers oriented along the x and y directions (kx-mers and ky-mers, respectively) were deposited equiprobably. In the course of the simulation, the numbers of intraspecific and interspecific contacts between the same sort and between different sorts of k -mers, respectively, were calculated. Both the shift ratio of the actual number of shifts along the longitudinal or transverse axes of the k -mers and the electrical conductivity of the system were also examined. For the initial random configuration, quite different self-organization behavior was observed for short and long k -mers. For long k -mers (k ≥6 ), three main stages of diffusion-driven spatial segregation (self-assembly) were identified: the initial stage, reflecting destruction of the jamming state; the intermediate stage, reflecting continuous cluster coarsening and labyrinth pattern formation; and the final stage, reflecting the formation of diagonal stripe domains. Additional examination of two artificially constructed initial configurations showed that this pattern of diagonal stripe domains is an attractor, i.e., any spatial distribution of k -mers tends to transform into diagonal stripes. Nevertheless, the time for relaxation to the steady state essentially increases as the lattice size growth.

  3. 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.

  4. Coupled lattice-Boltzmann and finite-difference simulation of electroosmosis in microfluidic channels

    NASA Astrophysics Data System (ADS)

    Hlushkou, Dzmitry; Kandhai, Drona; Tallarek, Ulrich

    2004-10-01

    In this article we are concerned with an extension of the lattice-Boltzmann method for the numerical simulation of three-dimensional electroosmotic flow problems in porous media. Our description is evaluated using simple geometries as those encountered in open-channel microfluidic devices. In particular, we consider electroosmosis in straight cylindrical capillaries with a (non)uniform zeta-potential distribution for ratios of the capillary inner radius to the thickness of the electrical double layer from 10 to 100. The general case of heterogeneous zeta-potential distributions at the surface of a capillary requires solution of the following coupled equations in three dimensions: Navier-Stokes equation for liquid flow, Poisson equation for electrical potential distribution, and the Nernst-Planck equation for distribution of ionic species. The hydrodynamic problem has been treated with high efficiency by code parallelization through the lattice-Boltzmann method. For validation velocity fields were simulated in several microcapillary systems and good agreement with results predicted either theoretically or obtained by alternative numerical methods could be established. Results are also discussed with respect to the use of a slip boundary condition for the velocity field at the surface.

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

    NASA Astrophysics Data System (ADS)

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

    2013-10-01

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

  7. 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.

  8. Simulation of mixed convection in a horizontal channel heated from below by the lattice Boltzmann method

    NASA Astrophysics Data System (ADS)

    Sahraoui, Nassim M.; Houat, Samir; Saidi, Nawal

    2017-05-01

    We perform a contribution with a simulation study of the mixed convection in horizontal channel heated from below. The lattice Boltzmann method (LBM) is used with the Boussinesq approximation to solve the coupled phenomenon that governs the systems thermo-hydrodynamics. The double populations thermal lattice Boltzmann model (TLBM) is used with the D2Q5 for the thermal field and D2Q9 model for the dynamic field. A comparison of the results of the averaged Nusselt number obtained by the TLBM with other references is presented for an area stretching. The streamlines, the vortices, the isotherms, the velocity profiles and other parameters of the study, are presented at a certain time tT which is chosen arbitrarily. The results presented here are in good agreement with those reported in the scientific literature which gives us high expectations about the reliability of the TLBM to simulate this kind of physical phenomena. Contribution to the topical issue "Materials for Energy harvesting, conversion and storage II (ICOME 2016)", edited by Jean-Michel Nunzi, Rachid Bennacer and Mohammed El Ganaoui

  9. 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

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

    PubMed Central

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

    2016-01-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2005-12-01

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

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

    NASA Astrophysics Data System (ADS)

    de Rosis, Alessandro

    2014-02-01

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

  13. 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.

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

    PubMed Central

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

    2015-01-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2015-03-01

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

  16. Simulation of liquid-vapour phase transitions and multiphase flows by an improved lattice Boltzmann model

    NASA Astrophysics Data System (ADS)

    Yang, Chen; He, Hangxing

    2015-10-01

    An improved lattice Boltzmann (LB) model with a new scheme for the interparticle interaction force term is proposed in this paper. Based on the improved LB model, the equation-free method is implemented for simulating liquid-vapour phase change and multiphase flows. The details of phase separation are presented by numerical simulation results in terms of coexistence curves and spurious currents. Compared with existing models, the proposed model can give more accurate results in a wider temperature range with the spurious currents reduced and less time consumed. Characteristics of phase separation can be quickly and accurately reflected by the proposed method. Then, the contact angle of the solid surface is numerically investigated based on the proposed model. The proposed model is valid for steady flow with near zero velocity; unsteady cases will be investigated in further studies. This work will be helpful for our long-term aim of multi-scale modelling of convective boiling.

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

    NASA Astrophysics Data System (ADS)

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

    2013-12-01

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

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

    PubMed

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

    2010-08-01

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

  19. Surface-ascension of discrete liquid drops via experimental reactive wetting and lattice Boltzmann simulation.

    PubMed

    Mo, Gary C H; Liu, Wei-Yang; Kwok, Daniel Y

    2005-06-21

    The reactive-wetting technique is employed to move liquid against gravitational force. Experiments have shown that the velocity of an ascending liquid drop is constant, unlike the gradual decrease intuitively linked to objects against gravitation. The ascending velocity decreases for increasing slope. The maximum inclination, or stopping, angle for this particular setup is >25 degrees . Computer simulation of a reactive-wetting drop using the lattice Boltzmann method is also performed. The results indicate that the method employed is suitable for the task, producing most experimentally observable responses. The mass flow of a liquid drop under reactive wetting was studied through simulation results, and a general description of the reactive-wetting phenomenon was deduced.

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

    PubMed Central

    2011-01-01

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

  1. 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.

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

    NASA Astrophysics Data System (ADS)

    Wei, Yikun; Qian, Yuehong

    2010-11-01

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

  3. 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.

  4. 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.

  5. 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.

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

    PubMed

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

    2013-10-01

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

  7. 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.

  8. 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.

  9. Large Eddy Simulations of a Stirred Tank Using the Lattice Boltzmann Method on a Nonuniform Grid

    NASA Astrophysics Data System (ADS)

    Lu, Zhenyu; Liao, Ying; Qian, Dongying; McLaughlin, J. B.; Derksen, J. J.; Kontomaris, K.

    2002-09-01

    A nonuniform grid lattice Boltzmann technique previously described by He et al. [1] has been extended to simulate three-dimensional flows in complex geometries. The technique is applied to the computation of the turbulent flow in a stirred tank driven by a standard Rushton turbine. With the nonuniform grid approach, the total CPU time required for a simulation of the flow in a stirred tank can be reduced by roughly 75% and still provide the same spatial accuracy as would be obtained with a uniform high-resolution grid. Statistical results for the computed flow fields will be compared with experimental results (H. Wu and G. K. Patterson, Chem. Eng. Sci.44, 2207 (1989)) and with simulations by J. G. M. Eggels ( Int. J. Heat Fluid Flow17, 307 (1996)) and J. J. Derksen and H. E. A. Van den Akker ( AIChE J.45, 209 (1999)). The results of the nonuniform mesh simulation are in reasonable agreement with the available experimental data and the results of previous simulations.

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

    NASA Astrophysics Data System (ADS)

    Wijaya, Imam; Purqon, Acep

    2016-08-01

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

  11. 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.

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

    NASA Astrophysics Data System (ADS)

    Wu, J.; Shu, C.

    2010-07-01

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

  13. 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.

  14. Simulations of time harmonic blood flow in the Mesenteric artery: comparing finite element and lattice Boltzmann methods

    PubMed Central

    Axner, Lilit; Hoekstra, Alfons G; Jeays, Adam; Lawford, Pat; Hose, Rod; Sloot, Peter MA

    2009-01-01

    Background Systolic blood flow has been simulated in the abdominal aorta and the superior mesenteric artery. The simulations were carried out using two different computational hemodynamic methods: the finite element method to solve the Navier Stokes equations and the lattice Boltzmann method. Results We have validated the lattice Boltzmann method for systolic flows by comparing the velocity and pressure profiles of simulated blood flow between methods. We have also analyzed flow-specific characteristics such as the formation of a vortex at curvatures and traces of flow. Conclusion The lattice Boltzmann Method is as accurate as a Navier Stokes solver for computing complex blood flows. As such it is a good alternative for computational hemodynamics, certainly in situation where coupling to other models is required. PMID:19799782

  15. Simulations of time harmonic blood flow in the Mesenteric artery: comparing finite element and lattice Boltzmann methods.

    PubMed

    Axner, Lilit; Hoekstra, Alfons G; Jeays, Adam; Lawford, Pat; Hose, Rod; Sloot, Peter M A

    2009-10-02

    Systolic blood flow has been simulated in the abdominal aorta and the superior mesenteric artery. The simulations were carried out using two different computational hemodynamic methods: the finite element method to solve the Navier Stokes equations and the lattice Boltzmann method. We have validated the lattice Boltzmann method for systolic flows by comparing the velocity and pressure profiles of simulated blood flow between methods. We have also analyzed flow-specific characteristics such as the formation of a vortex at curvatures and traces of flow. The lattice Boltzmann Method is as accurate as a Navier Stokes solver for computing complex blood flows. As such it is a good alternative for computational hemodynamics, certainly in situation where coupling to other models is required.

  16. Domain-decomposition method for parallel lattice Boltzmann simulation of incompressible flow in porous media.

    PubMed

    Wang, Junye; Zhang, Xiaoxian; Bengough, Anthony G; Crawford, John W

    2005-07-01

    The lattice Boltzmann method has proven to be a promising method to simulate flow in porous media. Its practical application often relies on parallel computation because of the demand for a large domain and fine grid resolution to adequately resolve pore heterogeneity. The existing domain-decomposition methods for parallel computation usually decompose a domain into a number of subdomains first and then recover the interfaces and perform the load balance. Normally, the interface recovery and the load balance have to be performed iteratively until an acceptable load balance is achieved; this costs time. In this paper we propose a cell-based domain-decomposition method for parallel lattice Boltzmann simulation of flow in porous media. Unlike the existing methods, the cell-based method performs the load balance first to divide the total number of fluid cells into a number of groups (or subdomains), in which the difference of fluid cells in each group is either 0 or 1, depending on if the total number of fluid cells is a multiple of the processor numbers; the interfaces between the subdomains are recovered at last. The cell-based method is to recover the interfaces rather than the load balance; it does not need iteration and gives an exact load balance. The performance of the proposed method is analyzed and compared using different computer systems; the results indicate that it reaches the theoretical parallel efficiency. The method is then applied to simulate flow in a three-dimensional porous medium obtained with microfocus x-ray computed tomography to calculate the permeability, and the result shows good agreement with the experimental data.

  17. SHIFT: An implementation for lattice Boltzmann simulation in low-porosity porous media

    NASA Astrophysics Data System (ADS)

    Ma, Jingsheng; Wu, Kejian; Jiang, Zeyun; Couples, Gary D.

    2010-05-01

    The lattice Boltzmann (LB) method has proven to be a promising method for simulating fluid dynamics in porous media. When fluid flow in pores is the only concern, a standard LB implementation, which stores one or two sets of particle distribution functions (PDFs) for both pore and solid cells, wastes a large amount of memory, especially for low-porosity media. This paper proposes a LB implementation scheme that stores a single set of PDFs for pore cells only and therefore makes it possible to simulate flow through larger and more-realistic porous models. A unique feature of this scheme is that it decomposes all PDFs into a set of 1D arrays in such a way that each array corresponds to a set of pore cells that connect one another along a pair of opposite LB velocity directions. This allows LB propagation and a standard bounce-back rule to be realized together as one or two circular shifting operations on every array. For this reason, this scheme is called SHIFT. Although PDFs are not stored in an efficient way for LB collision operation, it is shown that the incurred overhead could be reduced by properly arranging PDF arrays according to the pore structures. A D3Q15 LB implementation of SHIFT using the lattice Bhatnagar-Gross-Krook model is applied to simulate the Stokes flow through models of four natural and synthetic rock samples with porosities ranging from about 10% to 38%. Results show that SHIFT requires 36-82 % less memory than a comparable D3Q15 LB does, which stores a single set of PDF for both pore and solid cells. SHIFT achieves minimum performances of over 11 and 3.8 mega-lattice-updates-per-second (MLUPS) for the combined propagation and bounce-back operation and the collision operation, respectively, and therefore a minimum of 2.8 MLUPS in total on a computer with one AMD Opteron 2218. The performance of the collision operation is significantly improved for all cases when a simple K -mean clustering technique is employed to rearrange PDF arrays. It is

  18. 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

  19. 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.

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

    PubMed

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

    2010-09-07

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

  1. 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.

  2. 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.

  3. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2016-10-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2016-11-01

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

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

    NASA Astrophysics Data System (ADS)

    Shi, Dongyan; Wang, Zhikai

    2015-07-01

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

  7. 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.

  8. Tensor network simulation of QED on infinite lattices: Learning from (1 +1 ) d , and prospects for (2 +1 ) d

    NASA Astrophysics Data System (ADS)

    Zapp, Kai; Orús, Román

    2017-06-01

    The simulation of lattice gauge theories with tensor network (TN) methods is becoming increasingly fruitful. The vision is that such methods will, eventually, be used to simulate theories in (3 +1 ) dimensions in regimes difficult for other methods. So far, however, TN methods have mostly simulated lattice gauge theories in (1 +1 ) dimensions. The aim of this paper is to explore the simulation of quantum electrodynamics (QED) on infinite lattices with TNs, i.e., fermionic matter fields coupled to a U (1 ) gauge field, directly in the thermodynamic limit. With this idea in mind we first consider a gauge-invariant infinite density matrix renormalization group simulation of the Schwinger model—i.e., QED in (1 +1 ) d . After giving a precise description of the numerical method, we benchmark our simulations by computing the subtracted chiral condensate in the continuum, in good agreement with other approaches. Our simulations of the Schwinger model allow us to build intuition about how a simulation should proceed in (2 +1 ) dimensions. Based on this, we propose a variational ansatz using infinite projected entangled pair states (PEPS) to describe the ground state of (2 +1 ) d QED. The ansatz includes U (1 ) gauge symmetry at the level of the tensors, as well as fermionic (matter) and bosonic (gauge) degrees of freedom both at the physical and virtual levels. We argue that all the necessary ingredients for the simulation of (2 +1 ) d QED are, a priori, already in place, paving the way for future upcoming results.

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

    SciTech Connect

    Müller, Niklas; Schlichting, Sören; Sharma, Sayantan

    2016-09-30

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

  10. 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.

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

    DOE PAGES

    Müller, Niklas; Schlichting, Sören; Sharma, Sayantan

    2016-09-30

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

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

    SciTech Connect

    Müller, Niklas; Schlichting, Sören; Sharma, Sayantan

    2016-09-30

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

  13. Lattice Boltzmann simulation of 3-dimensional natural convection heat transfer of CuO/water nanofluids

    NASA Astrophysics Data System (ADS)

    Alinejad, J.; Esfahani, J. A.

    2017-01-01

    The present study investigated fluid flow and natural convection heat transfer in an enclosure embedded with isothermal cylinder. The purpose was to simulate the three-dimensional natural convection by thermal lattice Boltzmann method based on the D3Q19 model. The effects of suspended nanoparticles on the fluid flow and heat transfer analysis have been investigated for different parameters such as particle volume fraction, particle diameters, and geometry aspect ratio. It is seen that flow behaviors and the average rate of heat transfer in terms of the Nusselt number (Nu) are effectively changed with different controlling parameters such as particle volume fraction (5 % ≤ φ ≤ 10 %), particle diameter ( d p = 10 nm to 30 nm) and aspect ratio (0.5 ≤ AR ≤ 2) with fixed Rayleigh number, Ra = 105. The present results give a good approximation for choosing an effective parameter to design a thermal system.

  14. Lattice Boltzmann Simulation of Droplets Impacting on Superhydrophobic Surfaces with Randomly Distributed Rough Structures.

    PubMed

    Yuan, Wu-Zhi; Zhang, Li-Zhi

    2017-01-24

    Superhydrophobic surfaces have attracted much attention in environmental control because of their excellent water-repellent properties. A successful design of superhydrophobic surfaces requires a correct understanding of the influences of surface roughness on water-repellent behaviors. Here, a new approach, a mesoscale lattice Boltzmann simulation approach, is proposed and used to model the dynamic behavior of droplets impacting on surfaces with randomly distributed rough microstructures. The fast Fourier transformation method is used to generate non-Gaussian randomly distributed rough surfaces, with the skewness and kurtosis obtained from real surfaces. Then, droplets impacting on the rough surfaces are modeled. It is found that the shape of droplet spreading is obviously affected by the distributions of surface asperity. Decreasing the skewness and keeping the kurtosis around 3 is an effective method to enhance the ability of droplet rebound. The new approach gives more detailed insights into the design of superhydrophobic surfaces.

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

    NASA Astrophysics Data System (ADS)

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

    2015-06-01

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

  16. 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.

  17. 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.

  18. Effect of lattice relaxation on thermal conductivity of fcc-based structures: an efficient procedure of molecular dynamics simulation

    NASA Astrophysics Data System (ADS)

    Ha, Min Young; Choi, Garam; Kim, Dong Hyun; Kim, Hyo Seok; Park, Sang Hyun; Lee, Won Bo

    2017-07-01

    This work studied the computational details of the Green-Kubo method with molecular dynamics (MD) simulation for thermal conductivity prediction. In MD thermal conductivity calculation, little consensus has been made about the inclusion of zero-pressure volume relaxation in the isobaric-isothermal (NpT) ensemble, which determines the simulation lattice parameters. Simulations of fcc-based structures with different lattice parameters were performed to calculate lattice thermal conductivities and phonon density of states, and the results were compared to experimental reports and ab initio results to conclude that NpT volume relaxation is crucial for accurate prediction of thermal conductivity. In addition, the relation between thermal conductivity and interatomic potential cutoff distance was also analysed in the context of lattice relaxation. The results suggested that calculated thermal conductivity is strictly dependent on the lattice parameter and essentially independent of the cutoff distance. It was also shown that reducing the cutoff distance can greatly accelerate the thermal conductivity calculation, even without sacrificing the accuracy of thermal conductivity.

  19. Highly improved staggered quarks on the lattice with applications to charm physics

    SciTech Connect

    Follana, E.; Davies, C.; Wong, K.; Mason, Q.; Hornbostel, K.; Lepage, G. P.; Shigemitsu, J.; Trottier, H.

    2007-03-01

    We use perturbative Symanzik improvement to create a new staggered-quark action (HISQ) that has greatly reduced one-loop taste-exchange errors, no tree-level order a{sup 2} errors, and no tree-level order (am){sup 4} errors to leading order in the quark's velocity v/c. We demonstrate with simulations that the resulting action has taste-exchange interactions that are 3-4 times smaller than the widely used ASQTAD action. We show how to bound errors due to taste exchange by comparing ASQTAD and HISQ simulations, and demonstrate with simulations that such errors are likely no more than 1% when HISQ is used for light quarks at lattice spacings of 1/10 fm or less. The suppression of (am){sup 4} errors also makes HISQ the most accurate discretization currently available for simulating c quarks. We demonstrate this in a new analysis of the {psi}-{eta}{sub c} mass splitting using the HISQ action on lattices where am{sub c}=0.43 and 0.66, with full-QCD gluon configurations (from MILC). We obtain a result of 111(5) MeV which compares well with the experiment. We discuss applications of this formalism to D physics and present our first high-precision results for D{sub s} mesons.

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

    NASA Astrophysics Data System (ADS)

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

    2016-06-01

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

  1. 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.

  2. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2016-10-01

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

  4. 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.

  5. Simulation of Fluid Flow and Heat Transfer in Porous Medium Using Lattice Boltzmann Method

    NASA Astrophysics Data System (ADS)

    Wijaya, Imam; Purqon, Acep

    2017-07-01

    Fluid flow and heat transfer in porous medium are an interesting phenomena to study. One kind example of porous medium is geothermal reservoir. By understanding the fluid flow and heat transfer in porous medium, it help us to understand the phenomena in geothermal reservoir, such as thermal change because of injection process. Thermal change in the reservoir is the most important physical property to known since it has correlation with performance of the reservoir, such as the electrical energy produced by reservoir. In this simulation, we investigate the fluid flow and heat transfer in geothermal reservoir as a simple flow in porous medium canal using Lattice Boltzmann Method. In this simulation, we worked on 2 dimension with nine vectors velocity (D2Q9). To understand the fluid flow and heat transfer in reservoir, we varied the fluid temperature that inject into the reservoir and set the heat source constant at 410°C. The first variation we set the fluid temperature 45°C, second 102.5°C, and the last 307.5°C. Furthermore, we also set the parameter of reservoir such as porosity, density, and injected fluid velocity are constant. Our results show that for the first temperature variation distribution between experiment and simulation is 92.86% match. From second variation shows that there is one pick of thermal distribution and one of turbulence zone, and from the last variation show that there are two pick of thermal distribution and two of turbulence zone.

  6. 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. Copyright © 2014 Elsevier Inc. All rights reserved.

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

    PubMed

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

    2014-05-02

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

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

    NASA Astrophysics Data System (ADS)

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

    2014-05-01

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

  9. 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

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

    NASA Astrophysics Data System (ADS)

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

    2013-07-01

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

  11. Microcanonical fermionic average method for Monte Carlo simulations of lattice gauge theories with dynamical fermions

    SciTech Connect

    Azcoiti, V.; Laliena, V.; Luo, X.Q.; Piedrafita, C.E. ); Di Carlo, G.; Galante, A.; Grillo, A.F. ); Fernandez, L.A. ); Vladikas, A. , Sezione di Roma I, Universita di Roma I, La Sapienza, Piazzale Aldo Moro 2, 00185 Roma )

    1993-07-01

    We present a comprehensive exposition of a method for performing numerical simulations of lattice gauge theories with dynamical fermions. Its main aspects have been presented elsewhere. This work is a systematic study of the feasibility of the method, which amounts to separating the evaluation of the fermionic determinant from the generation of gauge configurations through a microcanonical process. The main advantage consists in the fact that the parts of the simulation which are most computer intensive must not be repeated when varying the parameters of the theory. Moreover, we achieve good control over critical slowing down, since the configurations over which the determinant is measured are always very well decorrelated; in addition, the actual implementation of the method allows us to perform simulations at exactly zero fermion mass. We relate the numerical feasibility of this approach to an expansion in the number of flavors; the criteria for its convergence are analyzed both theoretically and in connection with physical problems. On more speculative grounds, we argue that the origin of the applicability of the method stems from the nonlocality of the theory under consideration.

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

    PubMed

    Guo, Yulong; Liu, Xiaopei; Xu, Xuemiao

    2016-02-19

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

  13. Surface Structure of Polystyrenes: Comparison of Lattice Chain Simulations and Scanning Probe Microscopy

    NASA Astrophysics Data System (ADS)

    Goldbeck-Wood, Gerhard; Bliznyuk, Valery; Burlakov, Victor; Assender, Hazel; Briggs, Andrew; Tsukahara, Yusuke; Anderson, Kelly; Windle, Alan

    2001-03-01

    The understanding of the structural arrangement of polymer chains near surfaces impacts many technological areas. In this study we address surface features on the length scale of 1-100nm (i.e. covering many times the radius of gyration) for a series of polystyrenes with molecular weights Mn from 3*10^3 to 9*10^6. Surface images are generated by scanning probe microscopy in tapping mode. An autocorrelation function analysis of the height data provides information about the lateral correlations in the surface structure. We find that the correlation length converges towards the bulk value of the radius of gyration at larger molecular weights, but lies somewhat above at lower molecular weights. Alongside the experiment we carried out simulations using a face-centred cubic lattice chain model, parameterized for polystyrene. The autocorrelation lengths of the simulated surfaces follow the radius of gyration dependence with chain length. Simulation as well experimental results suggest that the height autocorrelation length converges towards the size and scaling of the radius of gyration for medium to high molecular weight. Further work is required before a conclusion can be reached for low molecular weights.

  14. Lattice Boltzmann numerical simulation and experimental research of dynamic flow in an expansion-contraction microchannel.

    PubMed

    Jiang, Di; Sun, Dongke; Xiang, Nan; Chen, Ke; Yi, Hong; Ni, Zhonghua

    2013-01-01

    This paper applies the lattice Boltzmann method (LBM) to a 3D simulation of micro flows in an expansion-contraction microchannel. We investigate the flow field under various inlet flow rates and cavity structures, and then systematically study the flow features of the vortex and Dean flow in this channel. Vortex formation analysis demonstrates that there is no observable vortex generated when the inlet flow rate is low enough. As the inlet flow rate increases, a small vortex first appears near the inlet, and then this vortex region will keep expanding until it fully occupies the cavity. A smaller cavity width may result in a larger vortex but the vortex is less influenced by cavity length. The Dean flow features at the outlet become more apparent with increasing inlet flow rate and more recirculation regions can be observed in the cross-section under over high inlet flow rate. In order to support the simulation results, some experimental processes are conducted successfully. It validates that the applied model can accurately characterize the flow in the microchannel. Results of simulations and experiments in this paper provide insights into the design and operation of microfluidic systems for particle/cell manipulation.

  15. 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.

  16. 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.

  17. Charmonium-nucleon interaction from lattice QCD with 2+1 flavors of dynamical quarks

    NASA Astrophysics Data System (ADS)

    Kawanai, Taichi; Sasaki, Shoichi

    2011-10-01

    We report results for charmonium-nucleon potential Vcc¯N(r) from lattice QCD, which is calculated from the equal-time Bethe-Salpeter amplitude through the effective Schrödinger equation. Detailed information of the low-energy interaction between the charmonia (ηc and J/ψ) and the nucleon is indispensable for exploring the formation of charmonium bound to nuclei. Our simulations are carried out at a lattice cutoff of 1/a≈2 GeV in a spatial volume of (3fm)3 with the non-perturbatively O(a)-improved Wilson fermions for the light quarks and a relativistic heavy quark action for the charm quark. Although our main results are calculated in quenched lattice calculations, we also present preliminary full QCD results by using 2+1 flavor QCD configurations generated by the PACS-CS Collaboration. We have found that the charmonium-nucleon potential is weakly attractive at short distances and exponentially screened at large distances.

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

    NASA Astrophysics Data System (ADS)

    Zhu, Jiujiang; Ma, Jingsheng

    2013-06-01

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

  19. Simulations of Bingham plastic flows with the multiple-relaxation-time lattice Boltzmann model

    NASA Astrophysics Data System (ADS)

    Chen, SongGui; Sun, QiCheng; Jin, Feng; Liu, JianGuo

    2014-03-01

    Fresh cement mortar is a type of workable paste, which can be well approximated as a Bingham plastic and whose flow behavior is of major concern in engineering. In this paper, Papanastasiou's model for Bingham fluids is solved by using the multiplerelaxation-time lattice Boltzmann model (MRT-LB). Analysis of the stress growth exponent m in Bingham fluid flow simulations shows that Papanastasiou's model provides a good approximation of realistic Bingham plastics for values of m > 108. For lower values of m, Papanastasiou's model is valid for fluids between Bingham and Newtonian fluids. The MRT-LB model is validated by two benchmark problems: 2D steady Poiseuille flows and lid-driven cavity flows. Comparing the numerical results of the velocity distributions with corresponding analytical solutions shows that the MRT-LB model is appropriate for studying Bingham fluids while also providing better numerical stability. We further apply the MRT-LB model to simulate flow through a sudden expansion channel and the flow surrounding a round particle. Besides the rich flow structures obtained in this work, the dynamics fluid force on the round particle is calculated. Results show that both the Reynolds number Re and the Bingham number Bn affect the drag coefficients C D , and a drag coefficient with Re and Bn being taken into account is proposed. The relationship of Bn and the ratio of unyielded zone thickness to particle diameter is also analyzed. Finally, the Bingham fluid flowing around a set of randomly dispersed particles is simulated to obtain the apparent viscosity and velocity fields. These results help simulation of fresh concrete flowing in porous media.

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

    PubMed

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

    2005-03-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2005-03-01

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

  2. Combining molecular dynamics with Lattice Boltzmann: a hybrid method for the simulation of (charged) colloidal systems.

    PubMed

    Chatterji, Apratim; Horbach, Jürgen

    2005-05-08

    We present a hybrid method for the simulation of colloidal systems that combines molecular dynamics (MD) with the Lattice Boltzmann (LB) scheme. The LB method is used as a model for the solvent in order to take into account the hydrodynamic mass and momentum transport through the solvent. The colloidal particles are propagated via MD and they are coupled to the LB fluid by viscous forces. With respect to the LB fluid, the colloids are represented by uniformly distributed points on a sphere. Each such point [with a velocity V(r) at any off-lattice position r] is interacting with the neighboring eight LB nodes by a frictional force F = xi0(V(r)-u(r)), with xi0 being a friction coefficient and u(r) being the velocity of the fluid at the position r. Thermal fluctuations are introduced in the framework of fluctuating hydrodynamics. This coupling scheme has been proposed recently for polymer systems by Ahlrichs and Dunweg [J. Chem. Phys. 111, 8225 (1999)]. We investigate several properties of a single colloidal particle in a LB fluid, namely, the effective Stokes friction and long-time tails in the autocorrelation functions for the translational and rotational velocity. Moreover, a charged colloidal system is considered consisting of a macroion, counterions, and coions that are coupled to a LB fluid. We study the behavior of the ions in a constant electric field. In particular, an estimate of the effective charge of the macroion is yielded from the number of counterions that move with the macroion in the direction of the electric field.

  3. 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

  4. 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.

  5. 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

  6. 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

  7. Grain boundary and lattice diffusion in nanocrystal α-iron: An atomistic simulation study

    NASA Astrophysics Data System (ADS)

    Mohammadzadeh, Roghayeh; Mohammadzadeh, Mina

    2017-09-01

    To obtain fundamental understanding on the effect of grain boundaries on the diffusion kinetics, molecular dynamics simulations (MD) were carried out on single crystal and nanocrystal (with a mean grain size of 2.5 nm) bcc iron using the second nearest-neighbor modified embedded atom method (2NN-MEAM) interatomic potential. Self-diffusion coefficient in single crystal and nanocrystal samples were calculated in the temperature range from 350 K to 1000 K. A temperature-dependence of the diffusion coefficient according to the Arrhenius law was obtained for both lattice and grain boundary diffusion. By doing so, activation energies as well as pre-exponential factors were derived from the diffusion coefficients and compared to experimental data. MD simulation results show that diffusion rate of iron atoms in nanocrystal sample is 6 to 28 orders of magnitude greater than single crystal. The trajectory of iron atoms during diffusion process verified that diffusion occurs mostly in the grain boundaries of nanocrystal iron; suggesting that grain boundary diffusion is dominant in nanocrystal iron. Based on the obtained results pure grain boundary diffusion coefficient was calculated.

  8. 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.

  9. Simulating heavy fermion physics in optical lattice: Periodic Anderson model with harmonic trapping potential

    NASA Astrophysics Data System (ADS)

    Zhong, Yin; Liu, Yu; Luo, Hong-Gang

    2017-10-01

    The periodic Anderson model (PAM), where local electron orbitals interplay with itinerant electronic carriers, plays an essential role in our understanding of heavy fermion materials. Motivated by recent proposals for simulating the Kondo lattice model (KLM) in terms of alkaline-earth metal atoms, we take another step toward the simulation of PAM, which includes the crucial charge/valence fluctuation of local f-electrons beyond purely low-energy spin fluctuation in the KLM. To realize PAM, a transition induced by a suitable laser between the electronic excited and ground state of alkaline-earth metal atoms (1 S 0⇌3 P 0) is introduced. This leads to effective hybridization between local electrons and conduction electrons in PAM. Generally, the SU( N) version of PAM can be realized by our proposal, which gives a unique opportunity to detect large- N physics without complexity in realistic materials. In the present work, high-temperature physical features of standard [ SU(2)] PAM with harmonic trapping potential are analyzed by quantum Monte Carlo and dynamic mean-field theory, where the Mott/orbital-selective Mott state was found to coexist with metallic states. Indications for near-future experiments are provided. We expect our theoretical proposal and (hopefully) forthcoming experiments will deepen our understanding of heavy fermion systems. At the same time, we hope these will trigger further studies on related Mott physics, quantum criticality, and non-trivial topology in both the inhomogeneous and nonequilibrium realms.

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

    PubMed

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

    2013-03-21

    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)] 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. 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.

  12. 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.

  13. 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.

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

    DOE PAGES

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

    2015-01-28

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

  15. 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.

  16. 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.

  17. Multiple-relaxation-time lattice Boltzmann simulation for flow, mass transfer, and adsorption in porous media

    NASA Astrophysics Data System (ADS)

    Ma, Qiang; Chen, Zhenqian; Liu, Hao

    2017-07-01

    In this paper, to predict the dynamics behaviors of flow and mass transfer with adsorption phenomena in porous media at the representative elementary volume (REV) scale, a multiple-relaxation-time (MRT) lattice Boltzmann (LB) model for the convection-diffusion equation is developed to solve the transfer problem with an unsteady source term in porous media. Utilizing the Chapman-Enskog analysis, the modified MRT-LB model can recover the macroscopic governing equations at the REV scale. The coupled MRT-LB model for momentum and mass transfer is validated by comparing with the finite-difference method and the analytical solution. Moreover, using the MRT-LB method coupled with the linear driving force model, the fluid transfer and adsorption behaviors of the carbon dioxide in a porous fixed bed are explored. The breakthrough curve of adsorption from MRT-LB simulation is compared with the experimental data and the finite-element solution, and the transient concentration distributions of the carbon dioxide along the porous fixed bed are elaborated upon in detail. In addition, the MRT-LB simulation results show that the appearance time of the breakthrough point in the breakthrough curve is advanced as the mass transfer resistance in the linear driving force model increases; however, the saturation point is prolonged inversely.

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

    NASA Astrophysics Data System (ADS)

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

    2016-12-01

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

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

    PubMed

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

    2015-01-28

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

  1. 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.

  2. 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.

  3. Lattice thermal conductivity of ultra high temperature ceramics ZrB2 and HfB2 from atomistic simulations

    NASA Astrophysics Data System (ADS)

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

    2011-10-01

    Atomistic Green-Kubo simulations are performed to evaluate the lattice thermal conductivity for single crystals of the ultra high temperature ceramics ZrB2 and HfB2. 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.

  4. B meson semileptonic form factors from unquenched lattice QCD

    SciTech Connect

    Gulez, Emel; Gray, Alan; Shigemitsu, Junko; Wingate, Matthew; Davies, Christine T. H.; Lepage, G. Peter

    2006-04-01

    The semileptonic process, B{yields}{pi}l{nu}, is studied via full QCD lattice simulations. We use unquenched gauge configurations generated by the MILC Collaboration. These include the effect of vacuum polarization from three quark flavors: the s quark and two very light flavors (u/d) of variable mass allowing extrapolations to the physical chiral limit. We employ nonrelativistic QCD to simulate the b quark and a highly improved staggered quark action for the light sea and valence quarks. We calculate the form factors f{sub +}(q{sup 2}) and f{sub 0}(q{sup 2}) in the chiral limit for the range 16 GeV{sup 2}{<=}q{sup 2}

  5. Spin-charge transformation of lattice fermion models: duality approach for diagrammatic simulation of strongly correlated systems

    NASA Astrophysics Data System (ADS)

    Carlström, Johan

    2017-09-01

    I derive a dual description of lattice fermions, specifically focusing on the t-J and Hubbard models, that allow diagrammatic techniques to be employed efficiently in the strongly correlated regime, as well as for systems with a restricted Hilbert space. These constructions are based on spin-charge transformation, where the lattice fermions of the original model are mapped onto spins and spin-less fermions. This mapping can then be combined with Popov-Fedotov fermionisation, where the spins are mapped onto lattice fermions with imaginary chemical potential. The resulting models do not contain any large expansion parameters, even for strongly correlated systems. Also, they exhibit dramatically smaller corrections to the density matrix from nonlinear terms in the Hamiltonian. The combination of these two properties means that they can be addressed with diagrammatic methods, including simulation techniques based on stochastic sampling of diagrammatic expansions.

  6. Melting of aluminum with ideal or defect lattice: Molecular dynamics simulations with accounting of electronic heat conductivity

    NASA Astrophysics Data System (ADS)

    Krasnikov, V. S.; Mayer, A. E.

    2016-11-01

    In this work, the atomistic simulations of rapid melting of aluminum are performed. We use the two-temperature approach separately describing the ionic and electronic subsystems of crystal. Both ideal and defect states of initial lattice are considered. The dependence of melting temperature on pressure is investigated in the simulations of thermal equilibrium establishment in the systems with plate interphase boundaries. Non-equilibrium melting of aluminum is studied in simulations with the constant rate of heat energy supply. The maximal temperatures of overheated material before complete melting are obtained in dependence of energy supply rate. Presence of initial defects of lattice substantially decreases the overheating of material. Electronic heat conductivity significantly accelerates the thermal equilibrium establishment in systems with interphase boundaries and decreases the drop of temperature after beginning of melting in the systems with constant rate of heating.

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

    NASA Astrophysics Data System (ADS)

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

    2013-11-01

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

  8. 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

  9. 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.

  10. Lattice-Boltzmann simulation of multi-phase phenomena related to fuel cells

    NASA Astrophysics Data System (ADS)

    Akhgar, A.; Khalili, B.; Moa, B.; Rahnama, M.; Djilali, N.

    2017-07-01

    Fuel cells are devices that allow conversion of the chemical potential of a fuel and oxidant to produce electricity. A key component of a fuel cell is the catalyst layer, which facilitates the electrochemical reaction and where transport of reactants, charge, and byproduct heat and water take place. The structure and morphology of the catalyst layer determine its effectiveness and, in turn, strongly impact the overall performance and cost of a fuel cell. This paper discusses two central issue related to catalyst layers involving two-phase flow: liquid water transport in the catalyst layer during fuel cell operation, and fabrication of the catalyst layer from colloidal inks where a process of particle agglomeration takes place and eventually determines the final catalyst layer structure. Insight into these two issues are obtained using lattice-Botzmann based multi-phase simulations with formulations tailored to deal with features including high density ratio gas-liquid flow in complex porous media, and particle-particle and particle-hydrodynamic interactions.

  11. 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.

  12. Numerical simulation of the fatigue behavior of additive manufactured titanium porous lattice structures.

    PubMed

    Zargarian, A; Esfahanian, M; Kadkhodapour, J; Ziaei-Rad, S

    2016-03-01

    In this paper, the effects of cell geometry and relative density on the high-cycle fatigue behavior of Titanium scaffolds produced by selective laser melting and electron beam melting techniques were numerically investigated by finite element analysis. The regular titanium lattice samples with three different unit cell geometries, namely, diamond, rhombic dodecahedron and truncated cuboctahedron, and the relative density range of 0.1-0.3 were analyzed under uniaxial cyclic compressive loading. A failure event based algorithm was employed to simulate fatigue failure in the cellular material. Stress-life approach was used to model fatigue failure of both bulk (struts) and cellular material. The predicted fatigue life and the damage pattern of all three structures were found to be in good agreement with the experimental fatigue investigations published in the literature. The results also showed that the relationship between fatigue strength and cycles to failure obeyed the power law. The coefficient of power function was shown to depend on relative density, geometry and fatigue properties of the bulk material while the exponent was only dependent on the fatigue behavior of the bulk material. The results also indicated the failure surface at an angle of 45° to the loading direction. Copyright © 2015 Elsevier B.V. All rights reserved.

  13. Lift generation by a two-dimensional symmetric flapping wing: immersed boundary-lattice Boltzmann simulations

    NASA Astrophysics Data System (ADS)

    Ota, Keigo; Suzuki, Kosuke; Inamuro, Takaji

    2012-08-01

    Two-dimensional (2D) symmetric flapping flight is investigated by an immersed boundary-lattice Boltzmann method (IB-LBM). In this method, we can treat the moving boundary problem efficiently on the Cartesian grid. We consider a model consisting of 2D symmetric flapping wings without mass connected by a hinge with mass. Firstly, we investigate the effect of the Reynolds number in the range of 40-200 on flows around symmetric flapping wings under no gravity field and find that for high Reynolds numbers (Re ⩾ 55), asymmetric vortices with respect to the horizontal line appear and the time-averaged lift force is induced on the wings, whereas for low Reynolds numbers (Re ⩽ 50), only symmetric vortices appear around the wings and no lift force is induced. Secondly, the effect of the initial position of the wings is investigated, and the range of the initial phases where the upward flight is possible is found. The effects of the mass and flapping amplitude are also studied. Finally, we carry out free flight simulations under gravity field for various Reynolds numbers in the range 60 ⩽ Re ⩽ 300 and Froude numbers in the range 3 ⩽ Fr ⩽ 60 and identify the region where upward flight is possible.

  14. Lattice Monte Carlo Simulation Study Atomic Structure of Alnico 5-7 Permanent Magnets

    NASA Astrophysics Data System (ADS)

    Nguyen, Manh Cuong; Zhao, Xin; Wang, Cai-Zhuang; Ho, Kai-Ming

    2015-03-01

    The fluctuations and increases in price and the issues in supply recently of rare earth metals re-heated the sought for non-rare earth permanent magnets. Alnico permanent magnets have been considered as promising replacements for rare earth-based permanent magnets due to the superiors in the magnetic performance at high temperature and the abundances of the constituent elements. Using lattice Monte Carlo simulation in combination with cluster expansion method we study the atomic structure of alnico 5-7 permanent magnets. We observed the phase separation into FeCo-rich and NiAl-rich phases in alnico 5-7 at low temperature, which is consistent with experiment. The phase boundary between these two phases is quite sharp. Both FeCo-rich and NiAl-rich phases are in B2 ordering with Fe and Al sitting on ?-site and Ni and Co sitting on ?-site. The degree of order of NiAl-rich phase is quite higher than that of FeCo-rich phase and it decreases with temperature slower than that of FeCo-rich phase. We also observed a small and increasing with annealing temperature magnetic moment in NiAl-rich phase, implying that the magnetic properties of alnico 5-7 could be improved by lowering annealing temperature to diminish the magnetism in NiAl-rich phase.

  15. Red Blood Cell Aggregation and Dissociation in Shear Flows Simulated by Lattice Boltzmann Method

    PubMed Central

    Zhang, Junfeng; Johnson, Paul C.; Popel, Aleksander S.

    2008-01-01

    In this paper we develop a lattice Boltzmann algorithm to simulate red blood cell (RBC) behavior in shear flows. The immersed boundary method is employed to incorporate the fluid-membrane interaction between the flow field and deformable cells. The cell membrane is treated as a neo-Hookean viscoelastic material and a Morse potential is adopted to model the intercellular interaction. Utilizing the available mechanical properties of RBCs, multiple cells have been studied in shear flows using a two-dimensional approximation. These cells aggregate and form a rouleau under the action of intercellular interaction. The equilibrium configuration is related to the interaction strength. The end cells exhibit concave shapes under weak interaction and convex shapes under strong interaction. In shear flows, such a rouleau-like aggregate will rotate or be separated, depending on the relative strengths of the intercellular interaction and hydrodynamic viscous forces. These behaviors are qualitatively similar to experimental observations and show the potential of this numerical scheme for future studies of blood flow in microvessels. PMID:17888442

  16. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2015-05-01

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

  18. Lattice Boltzmann simulation of asymmetric flow in nematic liquid crystals with finite anchoring

    SciTech Connect

    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.

  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-based Monte Carlo simulations of the electrocaloric effect in ferroelectrics and relaxor ferroelectrics

    NASA Astrophysics Data System (ADS)

    Ma, Yang-Bin; Albe, Karsten; Xu, Bai-Xiang

    2015-05-01

    Canonical and microcanonical Monte Carlo simulations are carried out to study the electrocaloric effect (ECE) in ferroelectrics and relaxor ferroelectrics (RFEs) by direct computation of field-induced temperature variations at the ferroelectric-to-paraelectric phase transition and the nonergodic-to-ergodic state transformation. A lattice-based Hamiltonian is introduced, which includes a thermal energy, a Landau-type term, a dipole-dipole interaction energy, a gradient term representing the domain-wall energy, and an electrostatic energy contribution describing the coupling to external and random fields. The model is first parametrized and studied for the case of BaTiO3. Then, the ECE in RFEs is investigated, with particular focus on the influence of random fields and domain-wall energies. If the strength or the density of the random fields increases, the ECE peak shifts to a lower temperature but the temperature variation is reduced. On the contrary, if the domain-wall energy increases, the peak shifts to a higher temperature and the ECE becomes stronger. In RFEs, the ECE is maximum at the freezing temperature where the nonergodic-to-ergodic transition takes place. Our results imply that the presence of random fields reduces the entropy variation in an ECE cycle by pinning local polarization.

  1. Phase diagram of dense two-color QCD within lattice simulations

    NASA Astrophysics Data System (ADS)

    Braguta, V. V.; Ilgenfritz, E.-M.; Kotov, A. Yu.; Molochkov, A. V.; Nikolaev, A. A.

    2017-03-01

    We present the results of a low-temperature scan of the phase diagram of dense two-color QCD with Nf = 2 quarks. The study is conducted using lattice simulation with rooted staggered quarks. At small chemical potential we observe the hadronic phase, where the theory is in a confining state, chiral symmetry is broken, the baryon density is zero and there is no diquark condensate. At the critical point μ = mπ/2 we observe the expected second order transition to Bose-Einstein condensation of scalar diquarks. In this phase the system is still in confinement in conjunction with nonzero baryon density, but the chiral symmetry is restored in the chiral limit. We have also found that in the first two phases the system is well described by chiral perturbation theory. For larger values of the chemical potential the system turns into another phase, where the relevant degrees of freedom are fermions residing inside the Fermi sphere, and the diquark condensation takes place on the Fermi surface. In this phase the system is still in confinement, chiral symmetry is restored and the system is very similar to the quarkyonic state predicted by SU(Nc) theory at large Nc.

  2. Lattice 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.

  3. 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.

  4. Lattice Boltzmann simulation of a single charged particle in a Newtonian fluid.

    PubMed

    Wan, Rong-Zhen; Fang, Hai-Ping; Lin, Zhifang; Chen, Shiyi

    2003-07-01

    The lattice Boltzmann method is used to study the sedimentaion of a single charged circular cylinder in a two-dimensional channel in a Newtonian fluid. When the dielectric constant of the liquid is smaller than that of the walls, there are attractive forces between the particle and the walls. The hydrodynamic force pushes the particle towards the centerline at low Reynolds numbers. Due to the competition between the Coulomb force and the hydrodynamic force in opposite directions, there is a critical linear charge density q(c) at which the particle will fall vertically off centerline, which is a metastable state in addition to the stable state on centerline, for any initial position of the particle sufficiently far from the proximal wall. It is found that the rotation of the particle plays an important role in the stability of such metastable states. The particle hits on the wall or falls on the centerline when the linear charge density on the particle is greater or less than q(c). The simulation method and the new phenomena are also helpful in the study of charged multiparticle suspensions.

  5. 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.

  6. Computer simulation study of a mesogenic lattice model based on long-range dispersion interactions

    NASA Astrophysics Data System (ADS)

    Romano, Silvano

    2016-10-01

    In contrast to thermotropic biaxial nematic phases, for which some long sought for experimental realizations have been obtained, no experimental realizations are yet known for their tetrahedratic and cubatic counterparts, involving orientational orders of ranks 3 and 4, respectively, also studied theoretically over the last few decades. In previous studies, cubatic order has been found for hard-core or continuous models consisting of particles possessing cubic or nearly cubic tetragonal or orthorhombic symmetries; in a few cases, hard-core models involving uniaxial (D∞ h-symmetric) particles have been claimed to produce cubatic order as well. Here we address by Monte Carlo simulation a lattice model consisting of uniaxial particles coupled by long-range dispersion interactions of the London-De Boer-Heller type; the model was found to produce no second-rank nematic but only fourth-rank cubatic order, in contrast to the nematic behavior long known for its counterpart with interactions truncated at nearest-neighbor separation.

  7. Study of the phase diagram of dense two-color QCD within lattice simulation

    NASA Astrophysics Data System (ADS)

    Braguta, V. V.; Ilgenfritz, E.-M.; Kotov, A. Yu.; Molochkov, A. V.; Nikolaev, A. A.

    2016-12-01

    In this paper, we carry out a low-temperature scan of the phase diagram of dense two-color QCD with Nf=2 quarks. The study is conducted using lattice simulation with rooted staggered quarks. At small chemical potential, we observe the hadronic phase, where the theory is in a confining state, chiral symmetry is broken, the baryon density is zero, and there is no diquark condensate. At the critical point μ =mπ/2 , we observe the expected second-order transition to Bose-Einstein condensation of scalar diquarks. In this phase, the system is still in confinement in conjunction with nonzero baryon density, but the chiral symmetry is restored in the chiral limit. We have also found that in the first two phases the system is well described by chiral perturbation theory. For larger values of the chemical potential, the system turns into another phase, where the relevant degrees of freedom are fermions residing inside the Fermi sphere, and the diquark condensation takes place on the Fermi surface. In this phase, the system is still in confinement, chiral symmetry is restored, and the system is very similar to the quarkyonic state predicted by SU (Nc) theory at large Nc.

  8. Computer simulation of trails on a square lattice. II. Finite temperatures and the collapse transition

    NASA Astrophysics Data System (ADS)

    Meirovitch, H.; Lim, H. A.

    1989-04-01

    We study by the scanning simulation method trails on a square lattice at finite temperatures. This method constitutes a very efficient tool since it enables one to obtain results at many temperatures from a single sample generated at any given temperature. The tricritical temperature at which the collapse transition occurs is -ɛ/kBTt=1.086+/-0.002. The tricritical exponents of the trail shape and its free energy are, respectively, νt=0.569+/-0.008 and γt=1.133+/-0.024 (95% confidence limits). They are equal within the error bars to the exact values of self-attracting self-avoiding walks (SAW's). However, the crossover exponent φt=0.807+/-0.005 is significantly larger than the exact value 0.423 of SAW's. We also carry out a detailed scaling analysis near Tt and demonstrate that the various properties scale as predicted by theory. At sufficiently low temperatures (T<=Tt) the persistence length appears to be ~1.

  9. Langevin simulation of scalar fields: Additive and multiplicative noises and lattice renormalization

    NASA Astrophysics Data System (ADS)

    Cassol-Seewald, N. C.; Farias, R. L. S.; Fraga, E. S.; Krein, G.; Ramos, Rudnei O.

    2012-08-01

    We consider the Langevin lattice dynamics for a spontaneously broken λϕ4 scalar field theory where both additive and multiplicative noise terms are incorporated. The lattice renormalization for the corresponding stochastic Ginzburg-Landau-Langevin and the subtleties related to the multiplicative noise are investigated.

  10. 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.

  11. 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.

  12. Competition between protein folding and aggregation: A three-dimensional lattice-model simulation

    NASA Astrophysics Data System (ADS)

    Bratko, D.; Blanch, H. W.

    2001-01-01

    Aggregation of protein molecules resulting in the loss of biological activity and the formation of insoluble deposits represents a serious problem for the biotechnology and pharmaceutical industries and in medicine. Considerable experimental and theoretical efforts are being made in order to improve our understanding of, and ability to control, the process. In the present work, we describe a Monte Carlo study of a multichain system of coarse-grained model proteins akin to lattice models developed for simulations of protein folding. The model is designed to examine the competition between intramolecular interactions leading to the native protein structure, and intermolecular association, resulting in the formation of aggregates of misfolded chains. Interactions between the segments are described by a variation of the Go potential [N. Go and H. Abe, Biopolymers 20, 1013 (1981)] that extends the recognition between attracting types of segments to pairs on distinct chains. For the particular model we adopt, the global free energy minimum of a pair of protein molecules corresponds to a dimer of native proteins. When three or more molecules interact, clusters of misfolded chains can be more stable than aggregates of native folds. A considerable fraction of native structure, however, is preserved in these cases. Rates of conformational changes rapidly decrease with the size of the protein cluster. Within the timescale accessible to computer simulations, the folding-aggregation balance is strongly affected by kinetic considerations. Both the native form and aggregates can persist in metastable states, even if conditions such as temperature or concentration favor a transition to an alternative form. Refolding yield can be affected by the presence of an additional polymer species mimicking the function of a molecular chaperone.

  13. Simulation of pore scale porous media flow using lattice gas methods

    NASA Astrophysics Data System (ADS)

    Eggert, K.; Chen, Shiyi; Travis, B.; Grunau, D.; Loh, E.; Kovarik, F.

    Carbon dioxide-foam injection is an important technique for improving the recovery of oil from porous rocks. Huh, et. al. (1989) recently presented results of two-dimensional laboratory micromodel studies conducted to better understand this process for improved oil recovery. These experimental results indicate that the introduction of CO2 foam may be expected to have a substantial effect on the relative permeability curves that would be used to model improved oil recovery in a reservoir. However, in order to determine expected changes in relative permeability a computational technique is required to quantify the experimental results, and to help determine the appropriate relative permeability curves for reservoir scale calculation. Two computational methodologies are needed to utilize the experimental information to improve reservoir simulations. First, a method is needed for quantitatively describing the phenomena observed in the micromodel geometry. Second, a method is needed to extend these effects to the different scales of heterogeneity that may be expected to exist between the laboratory and the field. The focus is on the first of these methods, and although it does not yet fully solve the problem of representing these fluid systems in the laboratory, it presents a promising approach to this problem. The application of the lattice gas method is discussed for solution of the nondimensional Navier-Stokes equations for flow of fluids through the complex microscopic geometry of porous media. In particular, the approach presented allows the simulation not only of single fluids through the media, but of systems of two or more fluids ranging from fully miscible to completely immiscible.

  14. Simulation of pore scale porous media flow using lattice gas methods

    SciTech Connect

    Eggert, K.; Chen, Shiyi; Travis, B.; Grunau, D. ); Loh, E. ); Kovarik, F. . Inst. for Improved Oil Recovery Research)

    1991-01-01

    Carbon dioxide-foam injection is an important technique for improving the recovery of oil from porous rocks. Huh, et. al. (1989) recently presented results of two-dimensional laboratory micromodel studies conducted to better understand this process for improved oil recovery. These experimental results indicate that the introduction of CO{sub 2} foam may be expected to have a substantial effect on the relative permeability curves that would be used to model improved oil recovery in a reservoir. However, in order to determine expected changes in relative permeability a computational technique is require to quantify the experimental results, and to help determine the appropriate relative permeability curves for reservoir scale calculation. Two computational methodologies are needed to utilize the experimental information to improve reservoir simulations. First, a method is needed for quantitatively describing the phenomena observed in the micromodel geometry. Second, a method is needed to extend these effects to the different scales of heterogeneity that may be expected to exist between the laboratory and the field. This paper is focused on the first of these methods, and although it does not yet fully solve the problem of representing these fluid systems in the laboratory, it presents a promising approach to this problem. The paper briefly discusses the application of the lattice gas method for solution of the nondimensional Navier-Stokes equations for flow of fluids through the complex microscopic geometry of porous media. In particular, the approach presented herein allows the simulation not only of single fluids through the media, but of systems of two or more fluids ranging from fully miscible to completely immiscible. 11 refs., 4 figs.

  15. 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.

  16. 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.

  17. Numerical Simulation of Isothermal Micro Flows by Lattice Boltzmann Method and Theoretical Analysis of the Diffuse Scattering Boundary Condition

    NASA Astrophysics Data System (ADS)

    Niu, X. D.; Shu, C.; Chew, Y. T.

    A Lattice Boltzmann model for simulating micro flows has been proposed by us recently (Europhysics Letters, 67(4), 600-606 (2004)). In this paper, we will present a further theoretical and numerical validation of the model. In this regards, a theoretical analysis of the diffuse-scattering boundary condition for a simple flow is carried out and the result is consistent with the conventional slip velocity boundary condition. Numerical validation is highlighted by simulating the two-dimensional isothermal pressure-driven micro-channel flows and the thin-film gas bearing lubrication problems, and comparing the simulation results with available experimental data and analytical predictions.

  18. 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.

  19. 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.

  20. Large-Eddy/Lattice Boltzmann Simulations of Micro-blowing Strategies for Subsonic and Supersonic Drag Control

    NASA Technical Reports Server (NTRS)

    Menon, Suresh

    2003-01-01

    This report summarizes the progress made in the first 8 to 9 months of this research. The Lattice Boltzmann Equation (LBE) methodology for Large-eddy Simulations (LES) of microblowing has been validated using a jet-in-crossflow test configuration. In this study, the flow intake is also simulated to allow the interaction to occur naturally. The Lattice Boltzmann Equation Large-eddy Simulations (LBELES) approach is capable of capturing not only the flow features associated with the flow, such as hairpin vortices and recirculation behind the jet, but also is able to show better agreement with experiments when compared to previous RANS predictions. The LBELES is shown to be computationally very efficient and therefore, a viable method for simulating the injection process. Two strategies have been developed to simulate multi-hole injection process as in the experiment. In order to allow natural interaction between the injected fluid and the primary stream, the flow intakes for all the holes have to be simulated. The LBE method is computationally efficient but is still 3D in nature and therefore, there may be some computational penalty. In order to study a large number or holes, a new 1D subgrid model has been developed that will simulate a reduced form of the Navier-Stokes equation in these holes.

  1. Large-scale oil spill simulation using the lattice Boltzmann method, validation on the Lebanon oil spill case.

    PubMed

    Maslo, Aljaž; Panjan, Jože; Žagar, Dušan

    2014-07-15

    This paper tests the adequacy of using the lattice Boltzmann method in large-scale oil spill modelling, such as the Lebanon oil spill. Several numerical experiments were performed in order to select the most appropriate lattice and to decide between the single- and two-relaxation time models. Large-scale oil spills require simulations with short computational times. In order to speed up the computation and preserve adequate accuracy of the model, five different flux limiting interpolation techniques were compared and evaluated. The model was validated on the Lebanon oil spill with regard to the oil-slick position and concentrations in the sea, and the beaching area on the coast. Good agreement with satellite images of the slick and field data on beaching was achieved. The main advantages of the applied method are the capability of simulating very low oil concentrations and computational times that are by an order of magnitude shorter compared to similar models.

  2. An immersed boundary lattice-Boltzmann method for the simulation of the flow past an impulsively started cylinder

    NASA Astrophysics Data System (ADS)

    Dupuis, Alexandre; Chatelain, Philippe; Koumoutsakos, Petros

    2008-04-01

    We present a lattice-Boltzmann method coupled with an immersed boundary technique for the simulation of bluff body flows. The lattice-Boltzmann method for the modeling of the Navier-Stokes equations, is enhanced by a forcing term to account for the no-slip boundary condition on a non-grid conforming boundary. We investigate two alternatives of coupling the boundary forcing term with the grid nodes, namely the direct and the interpolated forcing techniques. The present LB-IB methods are validated in simulations of the incompressible flow past an impulsively started cylinder at low and moderate Reynolds numbers. We present diagnostics such as the near wall vorticity field and the drag coefficient and comparisons with previous computational and experimental works and assess the advantages and drawbacks of the two techniques.

  3. Lattice-adaptive kinetic Monte Carlo (LA-KMC) for simulating solute segregation/depletion at interfaces

    NASA Astrophysics Data System (ADS)

    Castin, N.; Fernandez, J. R.; Terentyev, D.; Malerba, L.; Pasianot, R. C.

    2014-06-01

    We propose a novel approach for simulating, with atomistic kinetic Monte Carlo, the segregation or depletion of solute atoms at interfaces, via transport by vacancies. Differently from classical lattice KMC, no assumption is made regarding the crystallographic structure. The model can thus potentially be applied to any type of interfaces, e.g. grain boundaries. Fully off-lattice KMC models were already proposed in the literature, but are rather demanding in CPU time, mainly because of the necessity to perform static relaxation several times at every step of the simulation, and to calculate migration energies between different metastable states. In our LA-KMC model, we aim at performing static relaxation only once per step at the most, and define possible transitions to other metastable states following a generic predefined procedure. The corresponding migration energies can then be calculated using artificial neural networks, trained to predict them as a function of a full description of the local atomic environment, in term of both the exact location in space of atoms and in term of their chemical nature. Our model is thus a compromise between fully off-lattice and fully on-lattice models: (a) The description of the system is not bound to strict assumptions, but is readapted automatically performing the minimum required amount of static relaxation; (b) The procedure to define transition events is not guaranteed to find all important transitions, and is thereby potentially disregarding some mechanisms of system evolution. This shortcoming is in fact classical to non-fully off-lattice models, but is in our case limited thanks to the application of relaxation at every step; (c) Computing time is largely reduced thanks to the use of neural network to calculate the migration energies. In this presentation, we show the premises of this novel approach, in the case of grain-boundaries for bcc Fe-Cr alloys.

  4. 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.

  5. 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.

  6. 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

  7. The application of axisymmetric lattice Boltzmann two-phase model on simulations of liquid film dewetting

    NASA Astrophysics Data System (ADS)

    Wang, Lei; Sun, Jianglong

    2017-08-01

    An axisymmetric two-phase lattice Boltzmann method is applied to simulate the dewetting dynamics of a thin liquid film on a substrate. Initially, a circular dry spot exists in the center of the liquid film. A contact line forms around the dry spot and expands outwards. The liquid films dewetting on smooth and rough substrates are investigated. For a smooth substrate, the effects of the contact angle (θeq), Ohnesorge number (Oh), and viscosity ratio (λμ) are studied. It is observed that the contact line recedes with a constant velocity V and that if θeq > 45°, V has a linear relationship with θeq, which has never been mentioned in previous literatures. For a rough substrate, well-distributed pillars are set up to represent the roughness. There are two states for the liquid film dewetting on a rough substrate: Cassie and Wenzel states. By comparison, it is found that the speed of the liquid film dewetting on the rough substrate of the Cassie state is slightly faster than that on the smooth substrate but much faster than that on the rough substrate of the Wenzel state, i.e., Wenzel state can obviously hold back the movement of the receding contact line. The corresponding mechanism is analyzed. The effect of the geometric factors of the pillars on the dewetting speed is discussed in detail. It is indicated that both the width and the depth of the grooves in roughness can significantly affect the dewetting speed. The results are helpful to design structured substrates for controlling the dewetting process of the liquid film.

  8. 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.

  9. 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.

  10. CLASSICAL AREAS OF PHENOMENOLOGY: Lattice Boltzmann simulation of fluid flows in two-dimensional channel with complex geometries

    NASA Astrophysics Data System (ADS)

    Wen, Bing-Hai; Liu, Hai-Yan; Zhang, Chao-Ying; Wang, Qiang

    2009-10-01

    Boundary conditions (BCs) play an essential role in lattice Boltzmann (LB) simulations. This paper investigates several most commonly applied BCs by evaluating the relative L2-norm errors of the LB simulations for two-dimensional (2-D) Poiseuille flow. It is found that the relative L2-norm error resulting from FHML's BC is smaller than that from other BCs as a whole. Then, based on the FHML's BC, it formulates an LB model for simulating fluid flows in 2-D channel with complex geometries. Afterwards, the flows between two inclined plates, in a pulmonary blood vessel and in a blood vessel with local expansion region, are simulated. The numerical results are in good agreement with the analytical predictions and clearly show that the model is effective. It is expected that the model can be extended to simulate some real biologic flows, such as blood flows in arteries, vessels with stenosises, aneurysms and bifurcations, etc.

  11. Lattice overview

    SciTech Connect

    Creutz, M.

    1984-01-01

    After reviewing some recent developments in supercomputer access, the author discusses a few areas where perturbation theory and lattice gauge simulations make contact. The author concludes with a brief discussion of a deterministic dynamics for the Ising model. This may be useful for numerical studies of nonequilibrium phenomena. 13 references.

  12. An improved pore-network model including viscous coupling effects using direct simulation by the lattice Boltzmann method

    NASA Astrophysics Data System (ADS)

    Xie, Chiyu; Raeini, Ali Q.; Wang, Yihang; Blunt, Martin J.; Wang, Moran

    2017-02-01

    Viscous coupling during simultaneous flow of different fluid phases has a significant impact on their flow through porous media. In this work, a new multiscale strategy is proposed for multiphase flow in porous media. We use the lattice Boltzmann method (LBM) to simulate two-phase flow at pore scale and obtain empirical terms for the viscous coupling inside individual pores. The empirical coupling terms are then used in a pore-network model to efficiently simulate two-phase flow through porous media at core scale. It is shown that including viscous coupling leads to better predictions of relative permeability.

  13. Local membrane length conservation in two-dimensional vesicle simulation using a multicomponent lattice Boltzmann equation method.

    PubMed

    Halliday, I; Lishchuk, S V; Spencer, T J; Pontrelli, G; Evans, P C

    2016-08-01

    We present a method for applying a class of velocity-dependent forces within a multicomponent lattice Boltzmann equation simulation that is designed to recover continuum regime incompressible hydrodynamics. This method is applied to the problem, in two dimensions, of constraining to uniformity the tangential velocity of a vesicle membrane implemented within a recent multicomponent lattice Boltzmann simulation method, which avoids the use of Lagrangian boundary tracers. The constraint of uniform tangential velocity is carried by an additional contribution to an immersed boundary force, which we derive here from physical arguments. The result of this enhanced immersed boundary force is to apply a physically appropriate boundary condition at the interface between separated lattice fluids, defined as that region over which the phase-field varies most rapidly. Data from this enhanced vesicle boundary method are in agreement with other data obtained using related methods [e.g., T. Krüger, S. Frijters, F. Günther, B. Kaoui, and J. Harting, Eur. Phys. J. 222, 177 (2013)10.1140/epjst/e2013-01834-y] and underscore the importance of a correct vesicle membrane condition.

  14. 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.

  15. 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.

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

    PubMed

    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.

  17. Simulation of phase equilibria and interfacial properties of binary mixtures on the liquid-vapour interface using lattice sums

    NASA Astrophysics Data System (ADS)

    López-Lemus, Jorge; Alejandre, José

    Molecular dynamics simulations of Lennard-Jones binary mixtures were performed to obtain phase equilibria and thermodynamic properties for the liquid-vapour interface. The dispersion interactions were handled using the lattice sum method where the full interaction is obtained and there is no requirement for any long range correction to the properties. The application of the method using the Lorentz-Berthelot combining rule for unlike interactions is discussed. The coexisting densities, adsorption of molecules at the interface and surface tension are the main results of this work. Coexisting properties were compared with Gibbs ensemble Monte Carlo results and with those of the grand canonical Monte Carlo method combined with the histogram reweighting technique, and good agreement was found. The lattice sum method results were compared with those of the spherically truncated and shifted potential to analyse the truncation effect. The adsorption of molecules at the interface and surface tension increase with interaction.

  18. Phase transitions in cooperative coinfections: Simulation results for networks and lattices.

    PubMed

    Grassberger, Peter; Chen, Li; Ghanbarnejad, Fakhteh; Cai, Weiran

    2016-04-01

    We study the spreading of two mutually cooperative diseases on different network topologies, and with two microscopic realizations, both of which are stochastic versions of a susceptible-infected-removed type model studied by us recently in mean field approximation. There it had been found that cooperativity can lead to first order transitions from spreading to extinction. However, due to the rapid mixing implied by the mean field assumption, first order transitions required nonzero initial densities of sick individuals. For the stochastic model studied here the results depend strongly on the underlying network. First order transitions are found when there are few short but many long loops: (i) No first order transitions exist on trees and on 2-d lattices with local contacts. (ii) They do exist on Erdős-Rényi (ER) networks, on d-dimensional lattices with d≥4, and on 2-d lattices with sufficiently long-ranged contacts. (iii) On 3-d lattices with local contacts the results depend on the microscopic details of the implementation. (iv) While single infected seeds can always lead to infinite epidemics on regular lattices, on ER networks one sometimes needs finite initial densities of infected nodes. (v) In all cases the first order transitions are actually "hybrid"; i.e., they display also power law scaling usually associated with second order transitions. On regular lattices, our model can also be interpreted as the growth of an interface due to cooperative attachment of two species of particles. Critically pinned interfaces in this model seem to be in different universality classes than standard critically pinned interfaces in models with forbidden overhangs. Finally, the detailed results mentioned above hold only when both diseases propagate along the same network of links. If they use different links, results can be rather different in detail, but are similar overall.

  19. 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.

  20. 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.

  1. 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

  2. Lattice Boltzmann method on quadtree grids for simulating fluid flow through porous media: A new automatic algorithm

    NASA Astrophysics Data System (ADS)

    Foroughi, Sajjad; Jamshidi, Saeid; Masihi, Mohsen

    2013-10-01

    During the past two decades, the lattice Boltzmann (LB) method has been introduced as a class of computational fluid dynamic methods for fluid flow simulations. In this method, instead of solving the Navier Stocks equation, the Boltzmann equation is solved to simulate the flow of a fluid. This method was originally developed based on uniform grids. However, in order to model complex geometries such as porous media, it can be very slow in comparison with other techniques such as finite differences and finite elements. To eliminate this limitation, a number of studies have aimed to formulate the lattice Boltzmann on the unstructured grids. This paper deals with simulating fluid flow through a synthetic porous medium using the LB method and on the quadtree grid structure. To this end, the LB method was used on nonuniform grids coupled with a technique for image reconstruction which resulted in the quadtree grids for simulation of fluid flow through porous media. Accuracy and efficiency of this algorithm is compared against the conventional LB method based on uniform grids. While the decrease in computational time in the proposed LB method on nonuniform grids is found to be significant regarding the size of the initial and reconstructed images, the same level of accuracy is obtained when compared with the conventional LB method on uniform grids.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. An investigation on the body force modeling in a lattice Boltzmann BGK simulation of generalized Newtonian fluids

    NASA Astrophysics Data System (ADS)

    Farnoush, Somayeh; Manzari, Mehrdad T.

    2014-12-01

    Body force modeling is studied in the Generalized Newtonian (GN) fluid flow simulation using a single relaxation time lattice Boltzmann (LB) method. First, in a shear thickening Poiseuille flow, the necessity for studying body force modeling in the LB method is explained. Then, a parametric unified framework is constructed for the first time which is composed of a parametric LB model and its associated macroscopic dual equations in both steady state and transient simulations. This unified framework is used to compare the macroscopic behavior of different forcing models. Besides, using this unified framework, a new forcing model for steady state simulations is devised. Finally, by solving a number of test cases it is shown that numerical results confirm the theoretical arguments presented in this paper.

  9. A mass-conserving axisymmetric multiphase lattice Boltzmann method and its application in simulation of bubble rising

    NASA Astrophysics Data System (ADS)

    Huang, Haibo; Huang, Jun-Jie; Lu, Xi-Yun

    2014-07-01

    In many lattice Boltzmann studies about bubble rising, mass conservation is not satisfactory and the terminal bubble rising shape or velocity is not so consistent with experimental data as those obtained through other CFD techniques. In this paper, based on the multiphase model (He et al., 1999 [1]), a mass-conserving axisymmetric multiphase lattice Boltzmann model is developed. In the model, a mass correction step and an effective surface tension formula are introduced into the model. We demonstrate how the macroscopic axisymmetric Cahn-Hilliard equation and Navier-Stokes equation are recovered from the lattice Boltzmann equations through Chapman-Enskog expansion. The developed model is applied to simulate the bubble rising in viscous fluid. The mass correction step in our scheme significantly improves the bubble mass conservation. The surface tension calculation successfully predicts the terminal bubble shapes and reproduces the effect of initial bubble shape. The terminal bubble rising velocities are very consistent with experimental and numerical data in the literature. Qualitatively, the wakes behind the bubbles also agree well with experimental data. This model is useful for predicting the axisymmetric two-phase flows.

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

    NASA Astrophysics Data System (ADS)

    Park, J.; Li, X.

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

  11. 2D Lattice Boltzmann Simulation Of Chemical Reactions Within Rayleigh-Bénard And Poiseuille-Bénard Convection Systems

    NASA Astrophysics Data System (ADS)

    Amaya-Ventura, Gilberto; Rodríguez-Romo, Suemi

    2011-09-01

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

  12. 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.

  13. Surface structure and lattice dynamics of KI(001) studied by high-resolution ion scattering combined with molecular dynamics simulation

    NASA Astrophysics Data System (ADS)

    Okazawa, T.; Nishimura, T.; Kido, Y.

    2002-09-01

    The rumpled surface structure and thermal lattice vibrations of KI(001) were studied by high-resolution medium-energy ion scattering (MEIS) and molecular dynamics (MD) simulation. The relaxation of the interlayer distance between the top and second layer and the rumpling of the top and second layers were measured directly by MEIS with an accuracy of 0.01 Å. From the displaced lattice positions determined above, we derived the dipole moments of the top- and second-layer K+ and I- ions self-consistently using the polalizabilities estimated from the optical refractive index combined with the Clausius-Mossotti relation. The balance between a short-range force and a long-range Coulombic one made it possible to judge the applicability of the short-range pair potentials proposed so far. We also determined the root-mean-square thermal vibration amplitudes of the bulk and top-layer ions together with the correlations between the top- and second-layer ions by means of the ion shadowing effect applied to various kinds of scattering geometries. The results obtained were compared with those calculated from the MD simulations based on a semiclassical model using the dipole moments determined above and a Born-Mayer- or Hellmann-type pair potential. The present results are in overall agreement with the MD simulations employing the pair potential proposed by Catlow et al. [J. Phys. C 10, 1395 (1977)].

  14. Stabilizing viscosity contrast effect on miscible displacement in heterogeneous porous media, using lattice Bhatnagar-Gross-Krook simulations

    NASA Astrophysics Data System (ADS)

    Talon, Laurent; Martin, Jérôme; Rakotomalala, Nicole; Salin, Dominique

    2004-12-01

    We analyze the displacement of a viscous fluid by a miscible more viscous one in heterogeneous porous media. We performed lattice Bhatnagar-Gross-Krook simulations, which were previously successfully applied to the study of the dispersion of a passive tracer in a stochastic heterogeneous porous medium. In the present situation, the flow is stable (no viscous fingering) and leads to an overall Gaussian dispersion, the coefficient of which decreases as the viscosity ratio increases. The results are in reasonable agreement with the stochastic approach of Welty and Gelhar.

  15. Periodic ordering of clusters and stripes in a two-dimensional lattice model. II. Results of Monte Carlo simulation

    NASA Astrophysics Data System (ADS)

    Almarza, N. G.; PÈ©kalski, J.; Ciach, A.

    2014-04-01

    The triangular lattice model with nearest-neighbor attraction and third-neighbor repulsion, introduced by Pȩkalski, Ciach, and Almarza [J. Chem. Phys. 140, 114701 (2014)] is studied by Monte Carlo simulation. Introduction of appropriate order parameters allowed us to construct a phase diagram, where different phases with patterns made of clusters, bubbles or stripes are thermodynamically stable. We observe, in particular, two distinct lamellar phases—the less ordered one with global orientational order and the more ordered one with both orientational and translational order. Our results concern spontaneous pattern formation on solid surfaces, fluid interfaces or membranes that is driven by competing interactions between adsorbing particles or molecules.

  16. 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.

  17. MRI velocimetry and lattice-Boltzmann simulations of viscous flow of a Newtonian liquid through a dual porosity fibre array.

    PubMed

    Mantle, M D; Bijeljic, B; Sederman, A J; Gladden, L F

    2001-01-01

    Viscous flow through fibrous porous media has considerable importance in a number of industrial processes including, in particular, resin transfer molding. In this paper magnetic resonance flow imaging techniques are used to visualize flow of a Newtonian liquid through a dual porosity structure. Of particular interest in these studies is the transition in the flow as the liquid moves from the open region into the fiber array. The ability of lattice-Boltzmann simulations to predict the visualized flow fields is presented and discussed.

  18. FUNDAMENTAL AREAS OF PHENOMENOLOGY (INCLUDING APPLICATIONS): The Blood Flow at Arterial Bifurcations Simulated by the Lattice Boltzmann Method

    NASA Astrophysics Data System (ADS)

    Ji, Yu-Pin; Kang, Xiu-Ying; Liu, Da-He

    2009-07-01

    The Programmed model of non-Newtonian blood now (the Casson model) at arterial bifurcations is established by the lattice Boltzmann method. The blood flow field under different Reynolds numbers is simulated, and distribution of dynamic factors such as flow velocity, shear stress, pressure and shear rate are presented. The existence of the fluid separation zone is analyzed. This provides a basis for further studies of the relationship between hemodynamic factors and pathogenesis, as well as a reference for a better understanding of the pathological changes and location of sediments, and the plague factor in arteries.

  19. {rho} meson decay in 2+1 flavor lattice QCD

    SciTech Connect

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

    2011-11-01

    We perform a lattice QCD study of the {rho} meson decay from the N{sub f}=2+1 full QCD configurations generated with a renormalization group improved gauge action and a nonperturbatively O(a)-improved Wilson fermion action. The resonance parameters, the effective {rho}{yields}{pi}{pi} coupling constant and the resonance mass, are estimated from the P-wave scattering phase shift for the isospin I=1 two-pion system. The finite size formulas are employed to calculate the phase shift from the energy on the lattice. Our calculations are carried out at two quark masses, m{sub {pi}=}410 MeV (m{sub {pi}/}m{sub {rho}=}0.46) and m{sub {pi}=}300 MeV (m{sub {pi}/}m{sub {rho}=}0.35), on a 32{sup 3}x64 (La=2.9 fm) lattice at the lattice spacing a=0.091 fm. We compare our results at these two quark masses with those given in the previous works using N{sub f}=2 full QCD configurations and the experiment.

  20. 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.

  1. 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.

  2. Hydraulic fracture conductivity: effects of rod-shaped proppant from lattice-Boltzmann simulations and lab tests

    NASA Astrophysics Data System (ADS)

    Osiptsov, Andrei A.

    2017-06-01

    The goal of this study is to evaluate the conductivity of random close packings of non-spherical, rod-shaped proppant particles under the closure stress using numerical simulation and lab tests, with application to the conductivity of hydraulic fractures created in subterranean formation to stimulate production from oil and gas reservoirs. Numerical simulations of a steady viscous flow through proppant packs are carried out using the lattice Boltzmann method for the Darcy flow regime. The particle packings were generated numerically using the sequential deposition method. The simulations are conducted for packings of spheres, ellipsoids, cylinders, and mixtures of spheres with cylinders at various volumetric concentrations. It is demonstrated that cylinders provide the highest permeability among the proppants studied. The dependence of the nondimensional permeability (scaled by the equivalent particle radius squared) on porosity obtained numerically is well approximated by the power-law function: K /Rv2 = 0.204ϕ4.58 in a wide range of porosity: 0.3 ≤ ϕ ≤ 0.7. Lattice-Boltzmann simulations are cross-verified against finite-volume simulations using Navier-Stokes equations for inertial flow regime. Correlations for the normalized beta-factor as a function of porosity and normalized permeability are presented as well. These formulae are in a good agreement with the experimental measurements (including packings of rod-shaped particles) and existing laboratory data, available in the porosity range 0.3 ≤ ϕ ≤ 0.5. Comparison with correlations by other authors is also given.

  3. Lattice Boltzmann simulations of the bead-spring microswimmer with a responsive stroke—from an individual to swarms

    NASA Astrophysics Data System (ADS)

    Pickl, Kristina; Pande, Jayant; Köstler, Harald; Rüde, Ulrich; Smith, Ana-Sunčana

    2017-03-01

    Propulsion at low Reynolds numbers is often studied by defining artificial microswimmers which exhibit a particular stroke. The disadvantage of such an approach is that the stroke does not adjust to the environment, in particular the fluid flow, which can diminish the effect of hydrodynamic interactions. To overcome this limitation, we simulate a microswimmer consisting of three beads connected by springs and dampers, using the self-developed waLBerla and pe framework based on the lattice Boltzmann method and the discrete element method. In our approach, the swimming stroke of a swimmer emerges as a balance of the drag, the driving and the elastic internal forces. We validate the simulations by comparing the obtained swimming velocity to the velocity found analytically using a perturbative method where the bead oscillations are taken to be small. Including higher-order terms in the hydrodynamic interactions between the beads improves the agreement to the simulations in parts of the parameter space. Encouraged by the agreement between the theory and the simulations and aided by the massively parallel capabilities of the waLBerla-pe framework, we simulate more than ten thousand such swimmers together, thus presenting the first fully resolved simulations of large swarms with active responsive components.

  4. Lattice Boltzmann simulations of the bead-spring microswimmer with a responsive stroke-from an individual to swarms.

    PubMed

    Pickl, Kristina; Pande, Jayant; Köstler, Harald; Rüde, Ulrich; Smith, Ana-Sunčana

    2017-03-29

    Propulsion at low Reynolds numbers is often studied by defining artificial microswimmers which exhibit a particular stroke. The disadvantage of such an approach is that the stroke does not adjust to the environment, in particular the fluid flow, which can diminish the effect of hydrodynamic interactions. To overcome this limitation, we simulate a microswimmer consisting of three beads connected by springs and dampers, using the self-developed waLBerla and [Formula: see text] framework based on the lattice Boltzmann method and the discrete element method. In our approach, the swimming stroke of a swimmer emerges as a balance of the drag, the driving and the elastic internal forces. We validate the simulations by comparing the obtained swimming velocity to the velocity found analytically using a perturbative method where the bead oscillations are taken to be small. Including higher-order terms in the hydrodynamic interactions between the beads improves the agreement to the simulations in parts of the parameter space. Encouraged by the agreement between the theory and the simulations and aided by the massively parallel capabilities of the waLBerla-[Formula: see text] framework, we simulate more than ten thousand such swimmers together, thus presenting the first fully resolved simulations of large swarms with active responsive components.

  5. Manifestation of sea quark effects in the strong coupling constant in lattice QCD

    SciTech Connect

    Aoki, S.; Fukugita, M.; Hashimoto, S.; Ishizuka, N.; Mino, H.; Okawa, M.; Onogi, T.; Ukawa, A. Yukawa Institute for Theoretical Physics, Kyoto University , Kyoto 606 Department of Physics, Hiroshima University, Higashi-Hiroshima 724 Faculty of Engineering, Yamanashi University, Kofu 400 National Laboratory for High Energy Physics , Ibaraki 305 )

    1995-01-02

    We demonstrate that sea quark effects of a magnitude expected from renormalization group considerations are clearly visible in the strong coupling constant measured in current full QCD simulations. Building on this result an estimate of [alpha] (5)/MS ([ital M][sub [ital Z

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

    SciTech Connect

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

    2008-10-20

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

  7. Simulation of 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.

  8. Molecular dynamics simulation of spin-lattice NMR relaxation in poly-L-lysine dendrimers: manifestation of the semiflexibility effect.

    PubMed

    Markelov, Denis A; Falkovich, Stanislav G; Neelov, Igor M; Ilyash, Maxim Yu; Matveev, Vladimir V; Lähderanta, Erkki; Ingman, Petri; Darinskii, Anatolii A

    2015-02-07

    NMR relaxation experiments are widely used to investigate the local orientation mobility in dendrimers. In particular, the NMR method allows one to measure the spin-lattice relaxation rate, 1/T1, which is connected with the orientational autocorrelation function (ACF) of NMR active groups. We calculate the temperature (Θ) and frequency (ω) dependences of the spin-lattice NMR relaxation rates for segments and NMR active CH2 groups in poly-L-lysine (PLL) dendrimers in water, on the basis of full-atomic molecular dynamics simulations. It is shown that the position of the maximum of 1/T1(ω) depends on the location of the segments inside the dendrimer. This dependence of the maximum is explained by the restricted flexibility of the dendrimer. Such behavior has been predicted recently by the analytical theory based on the semiflexible viscoelastic model. The simulated temperature dependences of 1/T1 for terminal and inner groups in PLL dendrimers of n = 2 and n = 4 generations dissolved in water are in good agreement with the NMR experimental data, which have been obtained for these systems previously by us. It is shown that in the case of PLL dendrimers, the traditional procedure of the interpretation of NMR experimental data - when smaller values of 1/T1 correspond to higher orientation mobility - is applicable to the whole accessible frequency interval only for the terminal groups. For the inner groups, this procedure is valid only at low frequencies.

  9. 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

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

    PubMed

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

    2008-12-05

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

  11. 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).

  12. 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.

  13. LB3D: A parallel implementation of the Lattice-Boltzmann method for simulation of interacting amphiphilic fluids

    NASA Astrophysics Data System (ADS)

    Schmieschek, S.; Shamardin, L.; Frijters, S.; Krüger, T.; Schiller, U. D.; Harting, J.; Coveney, P. V.

    2017-08-01

    We introduce the lattice-Boltzmann code LB3D, version 7.1. Building on a parallel program and supporting tools which have enabled research utilising high performance computing resources for nearly two decades, LB3D version 7 provides a subset of the research code functionality as an open source project. Here, we describe the theoretical basis of the algorithm as well as computational aspects of the implementation. The software package is validated against simulations of meso-phases resulting from self-assembly in ternary fluid mixtures comprising immiscible and amphiphilic components such as water-oil-surfactant systems. The impact of the surfactant species on the dynamics of spinodal decomposition are tested and quantitative measurement of the permeability of a body centred cubic (BCC) model porous medium for a simple binary mixture is described. Single-core performance and scaling behaviour of the code are reported for simulations on current supercomputer architectures.

  14. 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.

  15. Kinetic lattice Monte-Carlo simulations on the ordering kinetics of free and supported FePt L10-nanoparticles

    PubMed Central

    Müller, Michael

    2011-01-01

    Summary The ordering kinetics in free and supported L10 nanoparticles was studied by means of lattice-based kinetic Monte-Carlo simulations. Starting from a fully disordered particle of Wulff shape, the simulations show that the nucleation of ordered domains is starting quickly on various (100) facets but is retarded in the particle volume due to the lack of vacancies compared with a thin film geometry. If a substrate is present, we do not find significant differences in the ordering behavior. This holds true, even if we impose a massively increased thermodynamic driving force for interface segregation, because the nucleation of ordered domains on free facets is significantly faster than the bulk diffusion of the segregating species to the interface. In cases where wetting of the substrate or surface facetting occurs, we find that diffusional atomic motion on the surface goes along with an enhanced long-range order. PMID:21977414

  16. Lattice Boltzmann simulation of flows in bifurcate channel at rotating inflow boundary conditions and resulted different outflow fluxes

    NASA Astrophysics Data System (ADS)

    Cai, Qing-Dong

    2011-08-01

    The Lattice Boltzmann method (LBM) is used to simulate the flow field in a bifurcate channel which is a simplified model of the draft tube of hydraulic turbine machine. According to the simulation results, some qualitative conclusions can be deduced. The reason of uneven flux in different branches of draft tube is given. Not only the vortex rope itself, but also the attenuation of the rotation strength is important in bringing on the uneven flux. The later leads to adverse pressure gradient, and changes the velocity profile. If the outlet contains more than one exit, the one that contains the vortex rope will lose flux because of this adverse pressure gradient. Several possible methods can be used to minimize the adverse pressure gradient domain in order to improve the efficiency of turbine machine.

  17. 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.

  18. Solvation dynamics in a Brownian dipolar lattice. Comparison between computer simulation and various molecular theories of solvation dynamics

    NASA Astrophysics Data System (ADS)

    Komath, Sneha Sudha; Bagchi, Biman

    1993-06-01

    Several recent theoretical and computer simulation studies have considered solvation dynamics in a Brownian dipolar lattice which provides a simple model solvent for which detailed calculations can be carried out. In this article a fully microscopic calculation of the solvation dynamics of an ion in a Brownian dipolar lattice is presented. The calculation is based on the non-Markovian molecular hydrodynamic theory developed recently. The main assumption of the present calculation is that the two-particle orientational correlation functions of the solid can be replaced by those of the liquid state. It is shown that such a calculation provides an excellent agreement with the computer simulation results. More importantly, the present calculations clearly demonstrate that the frequency-dependent dielectric friction plays an important role in the long time decay of the solvation time correlation function. We also find that the present calculation provides somewhat better agreement than either the dynamic mean spherical approximation (DMSA) or the Fried-Mukamel theory which use the simulated frequency-dependent dielectric function. It is found that the dissipative kernels used in the molecular hydrodynamic approach and in the Fried-Mukamel theory are vastly different, especially at short times. However, in spite of this disagreement, the two theories still lead to comparable results in good agreement with computer simulation, which suggests that even a semiquantitatively accurate dissipative kernel may be sufficient to obtain a reliable solvation time correlation function. A new wave vector and frequency-dependent dissipative kernel (or memory function) is proposed which correctly goes over to the appropriate expressions in both the single particle and the collective limits. This form is expected to lead to better results than all the existing descriptions.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. Computational performance of SequenceL coding of the lattice Boltzmann method for multi-particle flow simulations

    NASA Astrophysics Data System (ADS)

    Başağaoğlu, Hakan; Blount, Justin; Blount, Jarred; Nelson, Bryant; Succi, Sauro; Westhart, Phil M.; Harwell, John R.

    2017-04-01

    This paper reports, for the first time, the computational performance of SequenceL for mesoscale simulations of large numbers of particles in a microfluidic device via the lattice-Boltzmann method. The performance of SequenceL simulations was assessed against the optimized serial and parallelized (via OpenMP directives) FORTRAN90 simulations. At present, OpenMP directives were not included in inter-particle and particle-wall repulsive (steric) interaction calculations due to difficulties that arose from inter-iteration dependencies between consecutive iterations of the do-loops. SequenceL simulations, on the other hand, relied on built-in automatic parallelism. Under these conditions, numerical simulations revealed that the parallelized FORTRAN90 outran the performance of SequenceL by a factor of 2.5 or more when the number of particles was 100 or less. SequenceL, however, outran the performance of the parallelized FORTRAN90 by a factor of 1.3 when the number of particles was 300. Our results show that when the number of particles increased by 30-fold, the computational time of SequenceL simulations increased linearly by a factor of 1.5, as compared to a 3.2-fold increase in serial and a 7.7-fold increase in parallelized FORTRAN90 simulations. Considering SequenceL's efficient built-in parallelism that led to a relatively small increase in computational time with increased number of particles, it could be a promising programming language for computationally-efficient mesoscale simulations of large numbers of particles in microfluidic experiments.

  4. On the dynamics of a tandem of asynchronous flapping wings: Lattice Boltzmann-immersed boundary simulations

    NASA Astrophysics Data System (ADS)

    De Rosis, Alessandro

    2014-09-01

    In this paper, the flight performance of a tandem of symmetric flapping wings immersed in a viscous fluid is investigated. A harmonic motion is imposed to the wings which can travel only in the vertical direction. Specifically, the attention focuses on the role of the initial phase difference. The fluid domain is modeled through the lattice Boltzmann method. In order to account for the presence of the wings immersed in the lattice fluid background, the immersed boundary method is adopted. Once fluid forces acting upon the wings are computed, their position is updated by solving the equation of solid motion by the time discontinuous Galerkin method according to a strategy already validated by the author. A wide numerical campaign is carried out by varying the initial phase difference. Moreover, scenarios accounting for the presence of a lateral wind gust are shown. The flight conditions and performance are discussed for a wide set of configurations and compared with an in-sync configuration, showing that the wind gust reduces the performance in certain scenarios.

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

    NASA Astrophysics Data System (ADS)

    Salin, Dominique; Rakotomalala, Nicole; Watzky, Philippe

    1996-11-01

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

  6. Three-dimensional simulation of bubble dynamics in a narrow pipe using lattice Boltzmann method

    NASA Astrophysics Data System (ADS)

    Shi, D. Y.; Wang, Z. K.; Zhang, A. M.

    2015-01-01

    In the paper, a three-dimensional model of a gravity-driven bubble rising in a narrow pipe filled with viscous liquid is built using the lattice Boltzmann method. On the Cartesian grid, the free-energy multiphase lattice Boltzmann model and the no-slip bounce-back scheme are combined together to implement the bubble interface and the solid boundary treatment, respectively. To start with, the Laplace law for bubble interface is verified with the newly built model in this paper. Then the cases where the pipe with the radius 1.2 to 2.5 times the bubble radius are carried out to investigate the effects of pipe dimension on the bubble motion, including rising velocity, deformation and jet formation. Moreover, the asymmetric characteristics of bubble biases the centre axle are explored further. The results show that the boundary condition effect consisting of the pipe dimension and the offset of bubble biasing the centre axle is of great significance to the bubble dynamics in a narrow pipe. The former factor mostly affect the velocity characteristics of the bubble, while the latter one mostly focuses on the bubble deformation and trajectory.

  7. Lattice Boltzmann simulations of sound directivity of a cylindrical pipe with mean flow

    NASA Astrophysics Data System (ADS)

    Shi, Yong; da Silva, Andrey R.; Scavone, Gary P.

    2013-08-01

    This paper proposes a numerical scheme based on the lattice Boltzmann method to tackle the classical problem of sound radiation directivity of pipes issuing subsonic mean flows. The investigation is focused on normal mode radiation, which allows the use of a two-dimensional lattice with an axisymmetric condition at the pipe’s longitudinal axis. The numerical results are initially verified against an exact analytical solution for the sound radiation directivity of an unflanged pipe in the absence of a mean flow, which shows a very good agreement. Thereafter, the sound directivity results in the presence of a subsonic mean flow are compared with both analytical models and experimental data. The results are in good agreement, particularly for low values of the Helmholtz number ka. Moreover, the phenomenon known as ‘zone of relative silence’ was observed, even for mean flows associated with very low Mach numbers, though discrepancies were also observed in the comparison between the numerical results and the analytical predictions. A thorough discussion on the scheme implementation and numerical results is provided in the paper.

  8. Implicit temperature-correction-based immersed-boundary thermal lattice Boltzmann method for the simulation of natural convection.

    PubMed

    Seta, Takeshi

    2013-06-01

    In the present paper, we apply the implicit-correction method to the immersed-boundary thermal lattice Boltzmann method (IB-TLBM) for the natural convection between two concentric horizontal cylinders and in a square enclosure containing a circular cylinder. The Chapman-Enskog multiscale expansion proves the existence of an extra term in the temperature equation from the source term of the kinetic equation. In order to eliminate the extra term, we redefine the temperature and the source term in the lattice Boltzmann equation. When the relaxation time is less than unity, the new definition of the temperature and source term enhances the accuracy of the thermal lattice Boltzmann method. The implicit-correction method is required in order to calculate the thermal interaction between a fluid and a rigid solid using the redefined temperature. Simulation of the heat conduction between two concentric cylinders indicates that the error at each boundary point of the proposed IB-TLBM is reduced by the increment of the number of Lagrangian points constituting the boundaries. We derive the theoretical relation between a temperature slip at the boundary and the relaxation time and demonstrate that the IB-TLBM requires a small relaxation time in order to avoid temperature distortion around the immersed boundary. The streamline, isotherms, and average Nusselt number calculated by the proposed method agree well with those of previous numerical studies involving natural convection. The proposed IB-TLBM improves the accuracy of the boundary conditions for the temperature and velocity using an adequate discrete area for each of the Lagrangian nodes and reduces the penetration of the streamline on the surface of the body.

  9. 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.

  10. 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.

  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. Corroboration of mechanobiological simulations of tissue differentiation in an in vivo bone chamber using a lattice-modeling approach.

    PubMed

    Khayyeri, Hanifeh; Checa, Sara; Tägil, Magnus; Prendergast, Patrick J

    2009-12-01

    It is well established that the mechanical environment modulates tissue differentiation, and a number of mechanoregulatory theories for describing the process have been proposed. In this study, simulations of an in vivo bone chamber experiment were performed that allowed direct comparison with experimental data. A mechanoregulation theory for mesenchymal stem cell differentiation based on a combination of fluid flow and shear strain (computed using finite element analysis) was implemented to predict tissue differentiation inside mechanically controlled bone chambers inserted into rat tibae. To simulate cell activity, a lattice approach with stochastic cell migration, proliferation, and selected differentiation was adopted; because of its stochastic nature, each run of the simulation gave a somewhat different result. Simulations predicted the load-dependency of the tissue differentiation inside the chamber and a qualitative agreement with histological data; however, the full variability found between specimens in the experiment could not be predicted by the mechanoregulation algorithm. This result raises the question whether tissue differentiation predictions can be linked to genetic variability in animal populations.

  13. Embedded atom computer simulation of lattice distortion and dislocation core structure and mobility in Fe-Cr alloys

    SciTech Connect

    Farkas, D.; Schon, C.G.; Lima, M.S.F. de; Goldenstein, H.

    1996-01-01

    The atomistic structure of dislocation cores of <111> screw dislocations in disordered Fe-Cr b.c.c. alloys was simulated using embedded atom method potentials and molecular statics computer simulation. The mixed Fe-Cr interatomic potentials used were derived by fitting to the thermodynamic data of the disordered system and the measured lattice parameter changes of Fe upon Cr additions. The potentials predict phase separation as the most stable configuration for the central region of the phase diagram. The next most stable situation is the disordered b.c.c. phase. The structure of the screw 1/2 <111> dislocation core was studied using atomistic computer simulation and an improved visualization method for the representation of the resulting structures. The structure of the dislocation core is different from that typical of 1/2 <111> dislocations in pure b.c.c. materials. The core structure in the alloy tends to lose the threefold symmetry seen in pure b.c.c. materials and the stress necessary to initiate dislocation motion increases with Cr content. The mobility of kinks in these screw dislocations was also simulated and it was found that while the critical stress for kink motion in pure Fe is extremely low, it increases significantly with the addition of Cr. The implications of these differences for mechanical behavior are discussed.

  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 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%.

  16. Velocity slip and temperature jump simulations by the three-dimensional thermal finite-difference lattice Boltzmann method.

    PubMed

    Watari, Minoru

    2009-06-01

    Two problems exist in the current studies on the application of the lattice Boltzmann method (LBM) to rarefied gas dynamics. First, most studies so far are applications of two-dimensional models. The numbers of velocity particles are small. Consequently, the boundary-condition methods of these studies are not directly applicable to a multispeed finite-difference lattice Boltzmann method (FDLBM) that has many velocity particles. Second, the LBM and FDLBM share their origins with the Boltzmann equation. Therefore, the results of LBM and FDLBM studies should be verified by the results of the continuous Boltzmann equation. In my review to date on the LBM studies, it appears that such verifications were seldom done. In this study, velocity slip and temperature jump simulations in the slip-flow regime were conducted using a three-dimensional FDLBM model. The results were compared with preceding theoretical studies based on the continuous Boltzmann equation. The results agreed with the theory with errors of a few percent. To further improve the accuracy of the FDLBM, it seems necessary to increase the number of velocity particles.

  17. Application of the lattice Boltzmann method for simulation of the mold filling process in the casting industry

    NASA Astrophysics Data System (ADS)

    Szucki, Michal; Suchy, J. S.; Lelito, J.; Malinowski, P.; Sobczyk, J.

    2017-06-01

    The aim of this work is the development of the lattice Boltzmann model for simulation of the mold filling process. The authors present a simplified approach to the modeling of liquid metal-gas flows with particular emphasis on the interactions between these phases. The boundary condition for momentum transfer of the moving free surface to the gaseous phase is shown. Simultaneously, the method for modeling influence of gas back pressure on a position and shape of the interfacial boundary is explained in details. The problem of the lattice Boltzmann method (LBM) stability is also analyzed. Since large differences in viscosity of both fluids are a source of the model instability, the so-called fractional step (FS) method allowing to improve the computation stability is applied. The presented solution is verified on the bases of the available reference data and the results of experiments. It is shown that the model describes properly such effects as: gas bubbles formation and air back pressure, accompanying liquid-gas flows in the casting mold. At the same time the proposed approach is easy to be implemented and characterized by a lower demand of operating memory as compared to typical LBM models of two-phase flows.

  18. Nucleon electromagnetic form factors using lattice simulations at the physical point

    NASA Astrophysics Data System (ADS)

    Alexandrou, C.; Constantinou, M.; Hadjiyiannakou, K.; Jansen, K.; Kallidonis, Ch.; Koutsou, G.; Vaquero Aviles-Casco, A.

    2017-08-01

    We present results for the nucleon electromagnetic form factors using an ensemble of maximally twisted mass clover-improved fermions with pion mass of about 130 MeV. We use multiple sink-source separations and three analysis methods to probe ground-state dominance. We evaluate both the connected and disconnected contributions to the nucleon matrix elements. We find that the disconnected quark loop contributions to the isoscalar matrix elements are small, giving an upper bound of up to 2% of the connected and smaller than its statistical error. We present results for the isovector and isoscalar electric and magnetic Sachs form factors and the corresponding proton and neutron form factors. By fitting the momentum dependence of the form factors to a dipole form or to the z expansion, we extract the nucleon electric and magnetic radii, as well as the magnetic moment. We compare our results to experiment as well as to other recent lattice QCD calculations.

  19. Lattice Boltzmann method simulation for MHD non-Darcy nanofluid free convection

    NASA Astrophysics Data System (ADS)

    Sheikholeslami, Mohsen

    2017-07-01

    Magnetohydrodynamic nanofluid convective flow in cubic porous enclosure is reported. Lattice Boltzmann Method is selected as mesoscopic approach. Brownian motion impact is taken into account via KKL model. Roles of Darcy number (Da) , Hartmann number (Ha) , Rayleigh number (Ra) , and Al2O3 volume fraction (ϕ) are presented. Outputs are illustrated in forms of velocity contours, isokinetic energy, streamlines, isotherms and Nusselt number. Results indicate that temperature gradient over the hot surface augments with rise of Darcy numbers and ϕ while it reduces with augment of Lorentz forces. Nusselt number enhances with increase of buoyancy forces and permeability of porous media. Nanofluid motion enhances with augment of ϕ , Da , Ra while it decreases with augment of Ha .

  20. Lattice Boltzmann simulations of incompressible liquid-gas systems on partial wetting surfaces.

    PubMed

    Shih, Ching-Hsiang; Wu, Cheng-Long; Chang, Li-Chen; Lin, Chao-An

    2011-06-28

    A three-dimensional Lattice Boltzmann two-phase model capable of dealing with large liquid and gas density ratios and with a partial wetting surface is introduced. This is based on a high density ratio model combined with a partial wetting boundary method. The predicted three-dimensional droplets at different partial wetting conditions at equilibrium are in good agreement with analytical solutions. Despite the large density ratio, the spurious velocity around the interface is not substantial, and is rather insensitive to the examined liquid and gas density and viscosity ratios. The influence of the gravitational force on the droplet shape is also examined through the variations of the Bond number, where the droplet shape migrates from spherical to flattened interface in tandem with the increase of the Bond number. The predicted interfaces under constant Bond number are also validated against measurements with good agreements.

  1. Characterizing folding funnels with replica exchange Wang-Landau simulation of lattice proteins.

    PubMed

    Shi, Guangjie; Wüst, Thomas; Landau, David P

    2016-11-01

    We have studied the folding of ribonuclease A by mapping it onto coarse-grained lattice protein models. With replica exchange Wang-Landau sampling, we calculated the free energy vs end-to-end distance as a function of temperature. A mapping to the famous hydrophobic-polar (HP) model shows a relatively shallow folding funnel and flat free energy minimum, reflecting the high degeneracy of the ground state. In contrast, extending the HP model with an additional "neutral" monomer type (i.e., a mapping to the three-letter H0P model) has a well developed, rough free energy funnel with a low degeneracy ground state. In both cases, folding funnels are asymmetric with temperature dependent shape.

  2. 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.

  3. Characterizing folding funnels with replica exchange Wang-Landau simulation of lattice proteins

    NASA Astrophysics Data System (ADS)

    Shi, Guangjie; Wüst, Thomas; Landau, David P.

    2016-11-01

    We have studied the folding of ribonuclease A by mapping it onto coarse-grained lattice protein models. With replica exchange Wang-Landau sampling, we calculated the free energy vs end-to-end distance as a function of temperature. A mapping to the famous hydrophobic-polar (HP) model shows a relatively shallow folding funnel and flat free energy minimum, reflecting the high degeneracy of the ground state. In contrast, extending the HP model with an additional "neutral" monomer type (i.e., a mapping to the three-letter H0P model) has a well developed, rough free energy funnel with a low degeneracy ground state. In both cases, folding funnels are asymmetric with temperature dependent shape.

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

    SciTech Connect

    Salopek, D.S.

    1990-11-01

    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 {alpha}{sup {minus}1} {triangledown} 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-Guassian. This example illuminates non-Gaussian models involving multiple scalar fields which are consistent with current microwave background limits. 21 refs., 3 figs.

  5. Conformational transition free energy profiles of an adsorbed, lattice model protein by multicanonical Monte Carlo simulation

    NASA Astrophysics Data System (ADS)

    Castells, Victoria; Van Tassel, Paul R.

    2005-02-01

    Proteins often undergo changes in internal conformation upon interacting with a surface. We investigate the thermodynamics of surface induced conformational change in a lattice model protein using a multicanonical Monte Carlo method. The protein is a linear heteropolymer of 27 segments (of types A and B) confined to a cubic lattice. The segmental order and nearest neighbor contact energies are chosen to yield, in the absence of an adsorbing surface, a unique 3×3×3 folded structure. The surface is a plane of sites interacting either equally with A and B segments (equal affinity surface) or more strongly with the A segments (A affinity surface). We use a multicanonical Monte Carlo algorithm, with configuration bias and jump walking moves, featuring an iteratively updated sampling function that converges to the reciprocal of the density of states 1/Ω(E), E being the potential energy. We find inflection points in the configurational entropy, S(E)=klnΩ(E), for all but a strongly adsorbing equal affinity surface, indicating the presence of free energy barriers to transition. When protein-surface interactions are weak, the free energy profiles F(E)=E-TS(E) qualitatively resemble those of a protein in the absence of a surface: a free energy barrier separates a folded, lowest energy state from globular, higher energy states. The surface acts in this case to stabilize the globular states relative to the folded state. When the protein surface interactions are stronger, the situation differs markedly: the folded state no longer occurs at the lowest energy and free energy barriers may be absent altogether.

  6. Conformational transition free energy profiles of an adsorbed, lattice model protein by multicanonical Monte Carlo simulation.

    PubMed

    Castells, Victoria; Van Tassel, Paul R

    2005-02-22

    Proteins often undergo changes in internal conformation upon interacting with a surface. We investigate the thermodynamics of surface induced conformational change in a lattice model protein using a multicanonical Monte Carlo method. The protein is a linear heteropolymer of 27 segments (of types A and B) confined to a cubic lattice. The segmental order and nearest neighbor contact energies are chosen to yield, in the absence of an adsorbing surface, a unique 3x3x3 folded structure. The surface is a plane of sites interacting either equally with A and B segments (equal affinity surface) or more strongly with the A segments (A affinity surface). We use a multicanonical Monte Carlo algorithm, with configuration bias and jump walking moves, featuring an iteratively updated sampling function that converges to the reciprocal of the density of states 1/Omega(E), E being the potential energy. We find inflection points in the configurational entropy, S(E)=k ln Omega(E), for all but a strongly adsorbing equal affinity surface, indicating the presence of free energy barriers to transition. When protein-surface interactions are weak, the free energy profiles F(E)=E-TS(E) qualitatively resemble those of a protein in the absence of a surface: a free energy barrier separates a folded, lowest energy state from globular, higher energy states. The surface acts in this case to stabilize the globular states relative to the folded state. When the protein surface interactions are stronger, the situation differs markedly: the folded state no longer occurs at the lowest energy and free energy barriers may be absent altogether.

  7. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2006-11-01

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

  9. 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.

  10. 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.

  11. 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.

  12. Combining the lattice-sum and reaction-field approaches for evaluating long-range electrostatic interactions in molecular simulations.

    PubMed

    Heinz, Tim N; Hünenberger, Philippe H

    2005-07-15

    A new scheme, the lattice-sum-emulated reaction-field (LSERF) method, is presented that combines the lattice-sum (LS) and reaction-field (RF) approaches for evaluating electrostatic interactions in molecular simulations. More precisely, the LSERF scheme emulates a RF calculation (based on an atomic cutoff) via the LS machinery. This is achieved by changing the form of the electrostatic interactions in a standard LS calculation (Coulombic) to the form corresponding to RF electrostatics (Coulombic plus quadratic reaction-field correction term, truncated at the cutoff distance). It is shown (both analytically and numerically) that in the limit of infinite reciprocal-space accuracy, (i) the LSERF scheme with a finite reaction-field cutoff and a given reaction-field permittivity is identical to the RF scheme with the same parameters (and an atomic cutoff), and (ii) the LSERF scheme is identical to the LS scheme in the limit of an infinite reaction-field cutoff, irrespective of the reaction-field permittivity. This new scheme offers two key advantages: (i) from a conceptual point of view, it shows that there is a continuity between the RF and LS schemes and unifies them into a common framework; (ii) from a practical point of view, it allows us to perform RF calculations with arbitrarily large reaction-field cutoff distances for the same computational costs as a corresponding LS calculation. The optimal choice for the cutoff will be the one that achieves the best compromise between artifacts arising from the dielectric heterogeneity of the system (short cutoff) and its artificial periodicity (long cutoff). The implementation of the LSERF method is extremely easy, requiring only very limited modifications of any standard LS code. For practical applications to biomolecular systems, the use of the LSERF scheme with large reaction-field cutoff distances is expected to represent a significant improvement over the current RF simulations involving comparatively much shorter

  13. Lattice QCD calculation of the {rho} meson decay width

    SciTech Connect

    Aoki, S.; Fukugita, M.; Ishikawa, K-I.; Okawa, M.; Ishizuka, N.; Kuramashi, Y.; Ukawa, A.; Yoshie, T.; Kanaya, K.; Namekawa, Y.; Sasaki, K.

    2007-11-01

    We present a lattice QCD calculation of the {rho} meson decay width via the P-wave scattering phase shift for the I=1 two-pion system. Our calculation uses full QCD gauge configurations for N{sub f}=2 flavors generated using a renormalization group improved gauge action and an improved Wilson fermion action on a 12{sup 3}x24 lattice at m{sub {pi}}/m{sub {rho}}=0.41 and the lattice spacing 1/a=0.92 GeV. The phase shift calculated with the use of the finite size formula for the two-pion system in the moving frame shows a behavior consistent with the existence of a resonance at a mass close to the vector meson mass obtained in spectroscopy. The decay width estimated from the phase shift is consistent with the experiment, when the quark mass is scaled to the realistic value.

  14. 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.

  15. 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.

  16. Lattice simulations with eight flavors of domain wall fermions in SU(3) gauge theory

    NASA Astrophysics Data System (ADS)

    Appelquist, T.; Brower, R. C.; Fleming, G. T.; Kiskis, J.; Lin, M. F.; Neil, E. T.; Osborn, J. C.; Rebbi, C.; Rinaldi, E.; Schaich, D.; Schroeder, C.; Syritsyn, S.; Voronov, G.; Vranas, P.; Weinberg, E.; Witzel, O.; Lattice Strong Dynamics LSD Collaboration

    2014-12-01

    We study an SU(3) gauge theory with Nf=8 degenerate flavors of light fermions in the fundamental representation. Using the domain wall fermion formulation, we investigate the light hadron spectrum, chiral condensate ⟨ψ ¯ ψ ⟩ and electroweak S parameter. We consider a range of light fermion masses on two lattice volumes at a single gauge coupling chosen so that IR scales approximately match those from our previous studies of the two- and six-flavor systems. Our results for the Nf=8 spectrum suggest spontaneous chiral symmetry breaking, though fits to the fermion mass dependence of spectral quantities do not strongly disfavor the hypothesis of mass-deformed infrared conformality. Compared to Nf=2 we observe a significant enhancement of ⟨ψ ¯ψ ⟩ relative to the symmetry breaking scale F , similar to the situation for Nf=6 . The reduction of the S parameter, related to parity doubling in the vector and axial-vector channels, is also comparable to our six-flavor results.

  17. Lattice Boltzmann simulation to laminar pulsating flow past a circular cylinder with constant temperature

    NASA Astrophysics Data System (ADS)

    Zheng, Youqu; Li, Guoneng; Guo, Wenwen; Dong, Cong

    2017-09-01

    In order to investigate the heat transfer characteristics of pulsating flows past a circular cylinder, a Lattice Boltzmann (LB) numerical code based on a 2-dimension-9-velocity frame is developed. The local Nusselt number and the dimensionless viscous force around the cylinder surface are explored in detail. Double Particle Distribution Function model and the second order extrapolation method for the curve boundary of the cylinder are employed in the LB numerical code. Numerical results found that the spatial averaged Nusselt number of the cylinder is oscillating with the same pulsating frequency of the incoming air flows. The heat transfer enhancement is mainly located in the windward side of the cylinder, and the heat transfer enhancement only happens in one half cycle of the pulsation. Whereas the heat transfer in the leeward side of the cylinder is found to be unaffected, and the heat transfer is slightly deteriorated in the other half cycle of the pulsation. Further analysis showed that the heat transfer enhancement is proportional to the magnitude of dimensionless viscous force.

  18. Lattice-Boltzmann-based two-phase thermal model for simulating phase change.

    PubMed

    Kamali, M R; Gillissen, J J J; van den Akker, H E A; Sundaresan, Sankaran

    2013-09-01

    A lattice Boltzmann (LB) method is presented for solving the energy conservation equation in two phases when the phase change effects are included in the model. This approach employs multiple distribution functions, one for a pseudotemperature scalar variable and the rest for the various species. A nonideal equation of state (EOS) is introduced by using a pseudopotential LB model. The evolution equation for the pseudotemperature variable is constructed in such a manner that in the continuum limit one recovers the well known macroscopic energy conservation equation for the mixtures. Heats of reaction, the enthalpy change associated with the phase change, and the diffusive transport of enthalpy are all taken into account; but the dependence of enthalpy on pressure, which is usually a small effect in most nonisothermal flows encountered in chemical reaction systems, is ignored. The energy equation is coupled to the LB equations for species transport and pseudopotential interaction forces through the EOS by using the filtered local pseudotemperature field. The proposed scheme is validated against simple test problems for which analytical solutions can readily be obtained.

  19. Simulation of thrombus formation in shear flows using Lattice Boltzmann Method.

    PubMed

    Tamagawa, Masaaki; Kaneda, Hiroaki; Hiramoto, Miki; Nagahama, Sho

    2009-08-01

    This article describes the prediction of index of thrombus formation in shear blood flow by computational fluid dynamics with the Lattice Boltzmann Method (LBM), applying to backward-facing step flow, which is a simple model of shear flow in the rotary blood pumps and complicated geometry of medical fluid devices. Assuming that the blood flow is a multiphase flow composed of blood plasma and activated fibrinogen, the effects of surface tension and adhesion force to the wall were added to the LBM computational model. It was found that the thrombus formation in the backward-facing step flow occurred just after the reattachment point and behind the step. These results corresponded to our observation results of thrombus formation. For the thrombus formation in every case of blood flow to be predicted, effects of threshold level of physical parameters such as shear rate and adhesion force (effective distance from the wall) were estimated. Moreover, it was also found that the predicted adhesion point on the wall agrees with the visualization of thrombus formation by predicting proper thresholds.

  20. 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.

  1. 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.

  2. 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.

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

    PubMed

    Limkumnerd, Surachate

    2014-03-01

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

  4. 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.

  5. Thermal stability of hydrophobic helical oligomers: a lattice simulation study in explicit water.

    PubMed

    Romero-Vargas Castrillón, Santiago; Matysiak, Silvina; Stillinger, Frank H; Rossky, Peter J; Debenedetti, Pablo G

    2012-08-23

    We investigate the thermal stability of helical hydrophobic oligomers using a three-dimensional, water-explicit lattice model and the Wang-Landau Monte Carlo method. The degree of oligomer helicity is controlled by the parameter ε(mm) < 0, which mimics monomer-monomer hydrogen bond interactions leading to the formation of helical turns in atomistic proteins. We vary |ε(mm)| between 0 and 4.5 kcal/mol and therefore investigate systems ranging from flexible homopolymers (i.e., those with no secondary structure) to helical oligomers that are stable over a broad range of temperatures. We find that systems with |ε(mm)| ≤ 2.0 kcal/mol exhibit a broad thermal unfolding transition at high temperature, leading to an ensemble of random coils. In contrast, the structure of conformations involved in a second, low-temperature, transition is strongly dependent on |ε(mm)|. Weakly helical oligomers are observed when |ε(mm)| ≤ 1.0 kcal/mol and exhibit a low-temperature, cold-unfolding-like transition to an ensemble of strongly water-penetrated globular conformations. For higher |ε(mm)| (1.7 kcal/mol ≤ |ε(mm)| ≤ 2.0 kcal/mol), cold unfolding is suppressed, and the low-temperature conformational transition becomes a "crystallization", in which a "molten" helix is transformed into a defect-free helix. The molten helix preserves ≥50% of the helical contacts observed in the "crystal" at a lower temperature. When |ε(mm)| = 4.5 kcal/mol, we find that conformational transitions are largely suppressed within the range of temperatures investigated.

  6. 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

  7. 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

  8. 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…

  9. 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…

  10. Revisiting the use of the immersed-boundary lattice-Boltzmann method for simulations of suspended particles

    NASA Astrophysics Data System (ADS)

    Mountrakis, L.; Lorenz, E.; Hoekstra, A. G.

    2017-07-01

    The immersed-boundary lattice-Boltzmann method (IB-LBM) is increasingly being used in simulations of dense suspensions. These systems are computationally very expensive and can strongly benefit from lower resolutions that still maintain the desired accuracy for the quantities of interest. IB-LBM has a number of free parameters that have to be defined, often without exact knowledge of the tradeoffs, since their behavior in low resolutions is not well understood. Such parameters are the lattice constant Δ x , the number of vertices Nv, the interpolation kernel ϕ , and the LBM relaxation time τ . We investigate the effect of these IB-LBM parameters on a number of straightforward but challenging benchmarks. The systems considered are (a) the flow of a single sphere in shear flow, (b) the collision of two spheres in shear flow, and (c) the lubrication interaction of two spheres. All benchmarks are performed in three dimensions. The first two systems are used for determining two effective radii: the hydrodynamic radius rhyd and the particle interaction radius rinter. The last system is used to establish the numerical robustness of the lubrication forces, used to probe the hydrodynamic interactions in the limit of small gaps. Our results show that lower spatial resolutions result in larger hydrodynamic and interaction radii, while surface densities should be chosen above two vertices per LU2 result to prevent fluid penetration in underresolved meshes. Underresolved meshes also failed to produce the migration of particles toward the center of the domain due to lift forces in Couette flow, mostly noticeable for IBM-kernel ϕ2. Kernel ϕ4, despite being more robust toward mesh resolution, produces a notable membrane thickness, leading to the breakdown of the lubrication forces in larger gaps, and its use in dense suspensions where the mean particle distances are small can result in undesired behavior. rhyd is measured to be different from rinter, suggesting that there is

  11. Application of a flexible lattice Boltzmann method based simulation tool for modelling physico-chemical processes at different scales

    NASA Astrophysics Data System (ADS)

    Patel, Ravi A.; Perko, Janez; Jacques, Diederik

    2017-04-01

    Often, especially in the disciplines related to natural porous media, such as for example vadoze zone or aquifer hydrology or contaminant transport, the relevant spatial and temporal scales on which we need to provide information is larger than the scale where the processes actually occur. Usual techniques used to deal with these problems assume the existence of a REV. However, in order to understand the behavior on larger scales it is important to downscale the problem onto the relevant scale of the processes. Due to the limitations of resources (time, memory) the downscaling can only be made up to the certain lower scale. At this lower scale still several scales may co-exist - the scale which can be explicitly described and a scale which needs to be conceptualized by effective properties. Hence, models which are supposed to provide effective properties on relevant scales should therefor be flexible enough to represent complex pore-structure by explicit geometry on one side, and differently defined processes (e.g. by the effective properties) which emerge on lower scale. In this work we present the state-of-the-art lattice Boltzmann method based simulation tool applicable to advection-diffusion equation coupled to geochemical processes. The lattice Boltzmann transport solver can be coupled with an external geochemical solver which allows to account for a wide range of geochemical reaction networks through thermodynamic databases. The applicability to multiphase systems is ongoing. We provide several examples related to the calculation of an effective diffusion properties, permeability and effective reaction rate based on a continuum scale based on the pore scale geometry.

  12. Lattice-Boltzmann simulations of repulsive particle-particle and particle-wall interactions: Coughing and choking

    NASA Astrophysics Data System (ADS)

    Başaǧaoǧlu, Hakan; Succi, Sauro

    2010-04-01

    We propose and numerically investigate a new particle retention mechanism for particle entrapment in creeping flows in a constricted section of a saturated rough-walled narrow flow channel. We hypothesize that particles, whose size is smaller than channel width, can be temporarily or permanently immobilized in a flow channel away from channel walls due to particle-particle and particle-wall repulsive potentials, and, consequently, the flow field is clogged temporarily (coughing) or permanently (choking). Two mathematically simplified repulsive particle-particle and particle-wall interaction potentials are incorporated into a two-dimensional colloidal lattice-Boltzmann model. These potentials are two-body Lennard-Jones 12 and screened electrostatic repulsive potentials. Numerical simulations reveal that unlike in smooth-walled flow channels, particles are entrapped away from rough-walled channel walls and subsequently clog the flow field if fluid-drag and repulsive forces on particles are in balance. Off-balance forces, however, could result in temporary clogging if repulsive forces are stronger on the advancing edge of a particle than on its trailing edge. The new conceptualization and two-particle numerical simulations successfully captured (i) temporary entrapment of two particles (coughing), (ii) temporary entrapment of one of the particles with permanent entrapment of the other particle (coughing-choking), and (iii) permanent entrapment of both particles (choking) as a function of repulsive interaction strength.

  13. Lennard-Jones Lattice Summation in Bilayer Simulations Has Critical Effects on Surface Tension and Lipid Properties.

    PubMed

    Wennberg, Christian L; Murtola, Teemu; Hess, Berk; Lindahl, Erik

    2013-08-13

    The accuracy of electrostatic interactions in molecular dynamics advanced tremendously with the introduction of particle-mesh Ewald (PME) summation almost 20 years ago. Lattice summation electrostatics is now the de facto standard for most types of biomolecular simulations, and in particular, for lipid bilayers, it has been a critical improvement due to the large charges typically present in zwitterionic lipid headgroups. In contrast, Lennard-Jones interactions have continued to be handled with increasingly longer cutoffs, partly because few alternatives have been available despite significant difficulties in tuning cutoffs and parameters to reproduce lipid properties. Here, we present a new Lennard-Jones PME implementation applied to lipid bilayers. We confirm that long-range contributions are well approximated by dispersion corrections in simple systems such as pentadecane (which makes parameters transferable), but for inhomogeneous and anisotropic systems such as lipid bilayers there are large effects on surface tension, resulting in up to 5.5% deviations in area per lipid and order parameters-far larger than many differences for which reparameterization has been attempted. We further propose an approximation for combination rules in reciprocal space that significantly reduces the computational cost of Lennard-Jones PME and makes accurate treatment of all nonbonded interactions competitive with simulations employing long cutoffs. These results could potentially have broad impact on important applications such as membrane proteins and free energy calculations.

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

    NASA Astrophysics Data System (ADS)

    Deiterding, Ralf; Fragner, Moritz M.

    2015-11-01

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

  15. Investigation of the Effect of the Tortuous Pore Structure on Water Diffusion through a Polymer Film Using Lattice Boltzmann Simulations.

    PubMed

    Gebäck, Tobias; Marucci, Mariagrazia; Boissier, Catherine; Arnehed, Johan; Heintz, Alexei

    2015-04-23

    Understanding how the pore structure influences the mass transport through a porous material is important in several applications, not the least in the design of polymer film coatings intended to control drug release. In this study, a polymer film made of ethyl cellulose and hydroxypropyl cellulose was investigated. The 3D structure of the films was first experimentally characterized using confocal laser scanning microscopy data and then mathematically reconstructed for the whole film thickness. Lattice Boltzmann simulations were performed to compute the effective diffusion coefficient of water in the film and the results were compared to experimental data. The local porosities and pore sizes were also analyzed to determine how the properties of the internal film structure affect the water effective diffusion coefficient. The results show that the top part of the film has lower porosity, lower pore size, and lower connectivity, which results in a much lower effective diffusion coefficient in this part, largely determining the diffusion rate through the entire film. Furthermore, the local effective diffusion coefficients were not proportional to the local film porosity, indicating that the results cannot be explained by a single tortuosity factor. In summary, the proposed methodology of combining microscopy data, mass transport simulations, and pore space analysis can give valuable insights on how the film structure affects the mass transport through the film.

  16. 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.

  17. Simulating thermal boundary conditions of spin-lattice models with weighted averages

    NASA Astrophysics Data System (ADS)

    Wang, Wenlong

    2016-07-01

    Thermal boundary conditions have played an increasingly important role in revealing the nature of short-range spin glasses and is likely to be relevant also for other disordered systems. Diffusion method initializing each replica with a random boundary condition at the infinite temperature using population annealing has been used in recent large-scale simulations. However, the efficiency of this method can be greatly suppressed because of temperature chaos. For example, most samples have some boundary conditions that are completely eliminated from the population in the process of annealing at low temperatures. In this work, I study a weighted average method to solve this problem by simulating each boundary conditions separately and collect data using weighted averages. The efficiency of the two methods is studied using both population annealing and parallel tempering, showing that the weighted average method is more efficient and accurate.

  18. Thermoacoustic engine simulations with lattice Boltzmann CFD. Tasks 3, 4 and 5 progress report

    SciTech Connect

    1995-02-06

    Advanced Projects Research Incorporated has completed tasks number 3, 4 and 5 of the specified tasks in the LANL subcontract. Task 3 required measurement of the acoustic attenuation for various thermoacoustic conditions and Task 4 involved the analysis of the energy transfer mechanisms for the geometries of Task 3. Finally, Task 5 specified that simulations of thermoacoustic engine configurations used at LANL were to be performed. Discussion of all 3 task results is presented.

  19. 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

  20. Transitions of tethered polymer chains: a simulation study with the bond fluctuation lattice model.

    PubMed

    Luettmer-Strathmann, Jutta; Rampf, Federica; Paul, Wolfgang; Binder, Kurt

    2008-02-14

    A polymer chain tethered to a surface may be compact or extended, adsorbed or desorbed, depending on interactions with the surface and the surrounding solvent. This leads to a rich phase diagram with a variety of transitions. To investigate these transitions we have performed Monte Carlo simulations of a bond fluctuation model with Wang-Landau and umbrella sampling algorithms in a two-dimensional state space. The simulations' density-of-states results have been evaluated for interaction parameters spanning the range from good- to poor-solvent conditions and from repulsive to strongly attractive surfaces. In this work, we describe the simulation method and present results for the overall phase behavior and for some of the transitions. For adsorption in good solvent, we compare with Metropolis Monte Carlo data for the same model and find good agreement between the results. For the collapse transition, which occurs when the solvent quality changes from good to poor, we consider two situations corresponding to three-dimensional (hard surface) and two-dimensional (very attractive surface) chain conformations, respectively. For the hard surface, we compare tethered chains with free chains and find very similar behavior for both types of chains. For the very attractive surface, we find the two-dimensional chain collapse to be a two-step transition with the same sequence of transitions that is observed for three-dimensional chains: a coil-globule transition that changes the overall chain size is followed by a local rearrangement of chain segments.

  1. Lattice simulations of phase morphology on lipid bilayers: Renormalization, membrane shape, and electrostatic dipole interactions

    NASA Astrophysics Data System (ADS)

    Amazon, Jonathan J.; Feigenson, Gerald W.

    2014-02-01

    When liquid phases coexist at equilibrium but are not driven to minimize domain interfacial contact energy, the resulting patterns of phase domains can have important implications for living cells. In this study we explore some of the interactions and conditions that produce the stable patterned phases that are observed in model lipid mixtures. By use of Monte Carlo simulations we find that background curvature is important for the formation of patterned (modulated) phases. The interactions that stabilize nanoscopic phase separation are still not well understood. We show that inclusion of an electrostatic dipole repulsion with decay lengths as short as two to four lipid diameters can break up domains at the nanometer scale and that the location of the miscibility critical point is sensitive to this interaction. The use of a coarse-grained simulation raises questions about comparing parameters in simulations performed at different length scales. Using renormalization group techniques we show how to reconcile this problem, treating line tension as a running coupling constant.

  2. Lattice simulations of phase morphology on lipid bilayers: Renormalization, membrane shape, and electrostatic dipole interactions

    PubMed Central

    Amazon, Jonathan J.; Feigenson, Gerald W.

    2015-01-01

    When liquid phases coexist at equilibrium but are not driven to minimize domain interfacial contact energy, the resulting patterns of phase domains can have important implications for living cells. In this study we explore some of the interactions and conditions that produce the stable patterned phases that are observed in model lipid mixtures. By use of Monte Carlo simulations we find that background curvature is important for the formation of patterned (modulated) phases. The interactions that stabilize nanoscopic phase separation are still not well understood. We show that inclusion of an electrostatic dipole repulsion with decay lengths as short as two to four lipid diameters can break up domains at the nanometer scale and that the location of the miscibility critical point is sensitive to this interaction. The use of a coarse-grained simulation raises questions about comparing parameters in simulations performed at different length scales. Using renormalization group techniques we show how to reconcile this problem, treating line tension as a running coupling constant. PMID:25353504

  3. 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

  4. 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

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

    PubMed

    Sidik, Nor Azwadi Che; Khakbaz, Maysam; Jahanshaloo, Leila; Samion, Syahrullail; Darus, Amer Nordin

    2013-04-17

    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.

  6. 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.

  7. Large-Eddy Simulation of the Gust Index in an Urban Area Using the Lattice Boltzmann Method

    NASA Astrophysics Data System (ADS)

    Ahmad, Nurul Huda; Inagaki, Atsushi; Kanda, Manabu; Onodera, Naoyuki; Aoki, Takayuki

    2017-06-01

    We used numerical simulations to investigate the general relationship between urban morphology and the intensity of wind gusts in built-up areas at the pedestrian level. The simulated urban boundary layer developed over a 19.2 km (length) × 4.8 km (width) × 1.0 km (height) simulation domain, with 2-m resolution in all directions, to explicitly resolve the detailed shapes of buildings and the flow at the pedestrian level. This complex computation was accomplished using the lattice Boltzmann method and by implementing a large-eddy simulation model. To generalize the results, a new parameter that expresses the intensity of gusts (the gust index, {\\tilde{U}}_{ max}) was defined as the local maximum wind speed divided by the freestream velocity. In addition, this parameter was decomposed into the mean wind-speed ratio, {\\tilde{U}} and turbulent gust ratio, {\\tilde{U}}^' }} to evaluate the qualities of gusts. These parameters were useful for quantitatively comparing the gust intensities within urban canopies at different locations or even among different experiments. In addition, the entire horizontal domain was subdivided into homogeneous square patches, in which both the simulated gust parameters and the morphological characteristics of building geometries were averaged. This procedure masked the detailed structure of individual buildings but retained the bulk characteristics of the urban morphology. At the pedestrian level, the gust index decreased with increasing building cover. Compared to {\\tilde{U}} , the quantity {\\tilde{U}}^' }} notably contributed to the index throughout the range of plan area index (λ _p) values. The dependences of all normalized wind-speed ratios transiently changed at λ _p = 0.28. In cases where λ _p < 0.28, {\\tilde{U}} decreased with increasing λ _p , although {\\tilde{U}}^' }} was almost constant. In cases where λ _p > 0.28, {\\tilde{U}} was almost constant and {\\tilde{U}}^' }} decreased with increasing λ _p . This was

  8. Large-Eddy Simulation of the Gust Index in an Urban Area Using the Lattice Boltzmann Method

    NASA Astrophysics Data System (ADS)

    Ahmad, Nurul Huda; Inagaki, Atsushi; Kanda, Manabu; Onodera, Naoyuki; Aoki, Takayuki

    2017-01-01

    We used numerical simulations to investigate the general relationship between urban morphology and the intensity of wind gusts in built-up areas at the pedestrian level. The simulated urban boundary layer developed over a 19.2 km (length) × 4.8 km (width) × 1.0 km (height) simulation domain, with 2-m resolution in all directions, to explicitly resolve the detailed shapes of buildings and the flow at the pedestrian level. This complex computation was accomplished using the lattice Boltzmann method and by implementing a large-eddy simulation model. To generalize the results, a new parameter that expresses the intensity of gusts (the gust index, {tilde{U}}_{ max}) was defined as the local maximum wind speed divided by the freestream velocity. In addition, this parameter was decomposed into the mean wind-speed ratio, {tilde{U}} and turbulent gust ratio, {tilde{U}}^' }} to evaluate the qualities of gusts. These parameters were useful for quantitatively comparing the gust intensities within urban canopies at different locations or even among different experiments. In addition, the entire horizontal domain was subdivided into homogeneous square patches, in which both the simulated gust parameters and the morphological characteristics of building geometries were averaged. This procedure masked the detailed structure of individual buildings but retained the bulk characteristics of the urban morphology. At the pedestrian level, the gust index decreased with increasing building cover. Compared to {tilde{U}} , the quantity {tilde{U}}^' }} notably contributed to the index throughout the range of plan area index (λ _p) values. The dependences of all normalized wind-speed ratios transiently changed at λ _p = 0.28 . In cases where λ _p < 0.28, {tilde{U}} decreased with increasing λ _p , although {tilde{U}}^' }} was almost constant. In cases where λ _p > 0.28, {tilde{U}} was almost constant and {tilde{U}}^' }} decreased with increasing λ _p . This was explained by the

  9. Simulation of dissolution in porous media in three dimensions with lattice Boltzmann, finite-volume, and surface-rescaling methods

    NASA Astrophysics Data System (ADS)

    Gray, F.; Cen, J.; Boek, E. S.

    2016-10-01

    We present a pore-scale dissolution model for the simulation of reactive transport in complex porous media such as those encountered in carbon-storage injection processes. We couple a lattice Boltzmann model for flow calculation with a finite-volume method for solving chemical transport equations, and allow the computational grid to change as mineral surfaces are dissolved according to first-order reaction kinetics. We appraise this scheme for use with high Péclet number flows in three-dimensional geometries and show how the popular first-order convection scheme is affected by severe numerical diffusion when grid Péclet numbers exceed unity, and confirm that this can be overcome relatively easily by using a second-order method in conjunction with a flux-limiter function. We then propose a surface rescaling method which uses parabolic elements to counteract errors in surface area exposed by the Cartesian grid and avoid the use of more complex embedded surface methods when surface reaction kinetics are incorporated. Finally, we compute dissolution in an image of a real porous limestone rock sample injected with HCl for different Péclet numbers and obtain dissolution patterns in concordance with theory and experimental observation. A low injection flow rate was shown to lead to erosion of the pore space concentrated at the face of the rock, whereas a high flow rate leads to wormhole formation.

  10. Lattice Boltzmann simulations of three-dimensional incompressible flows in a four-sided lid driven cavity

    NASA Astrophysics Data System (ADS)

    Li, Cheng Gong; P-Y Maa, Jerome

    2017-04-01

    Numerical study on three-dimensional (3D), incompressible, four-sided lid (FSL) driven cavity flows has been conducted to show the effects of the transverse aspect ratio, K, on the flow field by using a multiple relaxation time lattice Boltzmann equation. The top wall is driven from left to right, the left wall is moved downward, whereas the right wall is driven upward, and the bottom wall is moved from right to left, all the four moving walls have the same speed and the others boundaries are fixed. Numerical computations are performed for several Reynolds numbers for laminar flows, up to 1000, with various transverse aspect ratios. The flow can reach a steady state and the flow pattern is symmetric with respect to the two cavity diagonals (i.e., the center of the cavity). At Reynolds number = 300, the flow structures of the 3D FSL cavity flow at steady state with various transverse aspect ratio, i.e., 3, 2, 1, 0.75, 0.5 and 0.25 only show the unstable symmetrical flow pattern. The stable asymmetrical flow pattern could be reproduced only by increasing the Reynolds number that is above a critical value which is dependent on the aspect ratio. It is found that an aspect ratio of more than 5 is needed to reproduce flow patterns, both symmetric and asymmetric flows, simulated by using 2D numerical models.

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

    PubMed

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

    2015-01-06

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

  12. 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.

  13. Numerical simulation of red blood cell behavior in a stenosed arteriole using the immersed boundary-lattice Boltzmann method.

    PubMed

    Vahidkhah, Koohyar; Fatouraee, Nasser

    2012-02-01

    Because of their deformability and tendency to form aggregates, red blood cells (RBCs) immensely affect the hydrodynamic properties of blood flow in microcirculation. In this paper, RBCs' two-dimensional deformation and motion in Poiseuille flow and in a stenosed arteriole is numerically investigated by the immersed boundary-lattice Boltzmann method. The RBCs are modeled as suspended capsules of fluid in plasma flow. A neo-Hookean elastic model with bending resistance is utilized for the RBC membrane. Also, the suspending plasma is modeled as an incompressible Newtonian fluid. To take the effects of aggregation and dissociation of RBCs into account, intercellular interaction is modeled by the Morse potential. The effects of essential parameters namely, mechanical resistance of the RBC membrane, plasma viscous forces, and cell membrane adhesion strength on RBC behavior are presented. Motions and deformations of RBCs in a stenosis and the effects of the stenosed zone on the behavior of cell aggregates were also simulated and analyzed in this study.

  14. 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.

  15. Nucleon scalar and tensor charges using lattice QCD simulations at the physical value of the pion mass

    NASA Astrophysics Data System (ADS)

    Alexandrou, C.; Constantinou, M.; Dimopoulos, P.; Frezzotti, R.; Hadjiyiannakou, K.; Jansen, K.; Kallidonis, C.; Kostrzewa, B.; Koutsou, G.; Mangin-Brinet, M.; Vaquero Avilès-Casco, A.; Wenger, U.

    2017-06-01

    We present results on the light, strange and charm nucleon scalar and tensor charges from lattice QCD, using simulations with Nf=2 flavors of twisted mass clover-improved fermions with a physical value of the pion mass. Both connected and disconnected contributions are included, enabling us to extract the isoscalar, strange and charm charges for the first time directly at the physical point. Furthermore, the renormalization is computed nonperturbatively for both isovector and isoscalar quantities. We investigate excited state effects by analyzing several sink-source time separations and by employing a set of methods to probe ground state dominance. Our final results for the scalar charges are gSu=5.20 (42 )(15 )(12 ), gSd=4.27 (26 )(15 )(12 ), gSs=0.33 (7 )(1 )(4 ), and gSc=0.062 (13 )(3 )(5 ) and for the tensor charges gTu=0.794 (16 )(2 )(13 ), gTd=-0.210 (10 )(2 )(13 ), gTs=0.00032 (24 )(0 ), and gTc=0.00062 (85 )(0 ) in the MS ¯ scheme at 2 GeV. The first error is statistical, the second is the systematic error due to the renormalization and the third the systematic arising from estimating the contamination due to the excited states, when our data are precise enough to probe the first excited state.

  16. Simulation of dissolution in porous media in three dimensions with lattice Boltzmann, finite-volume, and surface-rescaling methods.

    PubMed

    Gray, F; Cen, J; Boek, E S

    2016-10-01

    We present a pore-scale dissolution model for the simulation of reactive transport in complex porous media such as those encountered in carbon-storage injection processes. We couple a lattice Boltzmann model for flow calculation with a finite-volume method for solving chemical transport equations, and allow the computational grid to change as mineral surfaces are dissolved according to first-order reaction kinetics. We appraise this scheme for use with high Péclet number flows in three-dimensional geometries and show how the popular first-order convection scheme is affected by severe numerical diffusion when grid Péclet numbers exceed unity, and confirm that this can be overcome relatively easily by using a second-order method in conjunction with a flux-limiter function. We then propose a surface rescaling method which uses parabolic elements to counteract errors in surface area exposed by the Cartesian grid and avoid the use of more complex embedded surface methods when surface reaction kinetics are incorporated. Finally, we compute dissolution in an image of a real porous limestone rock sample injected with HCl for different Péclet numbers and obtain dissolution patterns in concordance with theory and experimental observation. A low injection flow rate was shown to lead to erosion of the pore space concentrated at the face of the rock, whereas a high flow rate leads to wormhole formation.

  17. Modeling of composite latex particle morphology by off-lattice Monte Carlo simulation.

    PubMed

    Duda, Yurko; Vázquez, Flavio

    2005-02-01

    Composite latex particles have shown a great range of applications such as paint resins, varnishes, water borne adhesives, impact modifiers, etc. The high-performance properties of this kind of materials may be explained in terms of a synergistical combination of two different polymers (usually a rubber and a thermoplastic). A great variety of composite latex particles with very different morphologies may be obtained by two-step emulsion polymerization processes. The formation of specific particle morphology depends on the chemical and physical nature of the monomers used during the synthesis, the process temperature, the reaction initiator, the surfactants, etc. Only a few models have been proposed to explain the appearance of the composite particle morphologies. These models have been based on the change of the interfacial energies during the synthesis. In this work, we present a new three-component model: Polymer blend (flexible and rigid chain particles) is dispersed in water by forming spherical cavities. Monte Carlo simulations of the model in two dimensions are used to determine the density distribution of chains and water molecules inside the suspended particle. This approach allows us to study the dependence of the morphology of the composite latex particles on the relative hydrophilicity and flexibility of the chain molecules as well as on their density and composition. It has been shown that our simple model is capable of reproducing the main features of the various morphologies observed in synthesis experiments.

  18. On-lattice agent-based simulation of populations of cells within the open-source Chaste framework.

    PubMed

    Figueredo, Grazziela P; Joshi, Tanvi V; Osborne, James M; Byrne, Helen M; Owen, Markus R

    2013-04-06

    Over the years, agent-based models have been developed that combine cell division and reinforced random walks of cells on a regular lattice, reaction-diffusion equations for nutrients and growth factors; and ordinary differential equations for the subcellular networks regulating the cell cycle. When linked to a vascular layer, this multiple scale model framework has been applied to tumour growth and therapy. Here, we report on the creation of an agent-based multi-scale environment amalgamating the characteristics of these models within a Virtual Physiological Human (VPH) Exemplar Project. This project enables reuse, integration, expansion and sharing of the model and relevant data. The agent-based and reaction-diffusion parts of the multi-scale model have been implemented and are available for download as part of the latest public release of Chaste (Cancer, Heart and Soft Tissue Environment; http://www.cs.ox.ac.uk/chaste/), part of the VPH Toolkit (http://toolkit.vph-noe.eu/). The environment functionalities are verified against the original models, in addition to extra validation of all aspects of the code. In this work, we present the details of the implementation of the agent-based environment, including the system description, the conceptual model, the development of the simulation model and the processes of verification and validation of the simulation results. We explore the potential use of the environment by presenting exemplar applications of the 'what if' scenarios that can easily be studied in the environment. These examples relate to tumour growth, cellular competition for resources and tumour responses to hypoxia (low oxygen levels). We conclude our work by summarizing the future steps for the expansion of the current system.

  19. On-lattice agent-based simulation of populations of cells within the open-source Chaste framework

    PubMed Central

    Figueredo, Grazziela P.; Joshi, Tanvi V.; Osborne, James M.; Byrne, Helen M.; Owen, Markus R.

    2013-01-01

    Over the years, agent-based models have been developed that combine cell division and reinforced random walks of cells on a regular lattice, reaction–diffusion equations for nutrients and growth factors; and ordinary differential equations for the subcellular networks regulating the cell cycle. When linked to a vascular layer, this multiple scale model framework has been applied to tumour growth and therapy. Here, we report on the creation of an agent-based multi-scale environment amalgamating the characteristics of these models within a Virtual Physiological Human (VPH) Exemplar Project. This project enables reuse, integration, expansion and sharing of the model and relevant data. The agent-based and reaction–diffusion parts of the multi-scale model have been implemented and are available for download as part of the latest public release of Chaste (Cancer, Heart and Soft Tissue Environment; http://www.cs.ox.ac.uk/chaste/), part of the VPH Toolkit (http://toolkit.vph-noe.eu/). The environment functionalities are verified against the original models, in addition to extra validation of all aspects of the code. In this work, we present the details of the implementation of the agent-based environment, including the system description, the conceptual model, the development of the simulation model and the processes of verification and validation of the simulation results. We explore the potential use of the environment by presenting exemplar applications of the ‘what if’ scenarios that can easily be studied in the environment. These examples relate to tumour growth, cellular competition for resources and tumour responses to hypoxia (low oxygen levels). We conclude our work by summarizing the future steps for the expansion of the current system. PMID:24427527

  20. Electrophoresis of charged polymers: Simulation and scaling in a lattice model of reptation

    NASA Astrophysics Data System (ADS)

    Barkema, G. T.; Marko, J. F.; Widom, B.

    1994-06-01

    We report numerical results on the repton model of Rubinstein [Phys. Rev. Lett. 59, 1946 (1987)] as adapted by Duke [Phys. Rev. Lett. 62, 2877 (1989)] as a model for the gel electrophoresis of DNA. We describe an efficient algorithm with which we have simulated chains of N reptons with N several hundred in some instances. The diffusion coefficient D in the absence of an external electric field is obtained for N<=100 we find N2D=1/3(1+5N-2/3) for large N. The coefficient 1/3 is in accord with the analytical results of Rubinstein and of van Leeuwen and Kooiman [Physica A 184, 79 (1992)]. The drift velocity v in a static field of variable strength E is obtained for various N and NE up to N=30 when NE is as small as 0.01 and up to N=400 when NE is as large as 20. We find that v has a finite, nonzero limit as N-->∞ at fixed E and that this limit is proportional to ||E||E, in accord with the conclusions of Duke, Semenov, and Viovy [Phys. Rev. Lett. 69, 3260 (1992)] for a different but related model. In a scaling limit in which N-->∞ and E-->0 the drift velocity in the repton model is fitted well by the formula N2v=NE[(1/3)2+(2NE/5)2]1/2 for all values of the scaling variable NE. We present a scaling analysis complementary to that of Duke, Semenov, and Viovy with which we rationalize the ||E||E behavior of the limiting drift velocity.

  1. Stability and dynamics of droplets on patterned substrates: insights from experiments and lattice Boltzmann simulations

    NASA Astrophysics Data System (ADS)

    Varnik, F.; Gross, M.; Moradi, N.; Zikos, G.; Uhlmann, P.; Müller-Buschbaum, P.; Magerl, D.; Raabe, D.; Steinbach, I.; Stamm, M.

    2011-05-01

    The stability and dynamics of droplets on solid substrates are studied both theoretically and via experiments. Focusing on our recent achievements within the DFG-priority program 1164 (Nano- and Microfluidics), we first consider the case of (large) droplets on the so-called gradient substrates. Here the term gradient refers to both a change of wettability (chemical gradient) or topography (roughness gradient). While the motion of a droplet on a perfectly flat substrate upon the action of a chemical gradient appears to be a natural consequence of the considered situation, we show that the behavior of a droplet on a gradient of topography is less obvious. Nevertheless, if care is taken in the choice of the topographic patterns (in order to reduce hysteresis effects), a motion may be observed. Interestingly, in this case, simple scaling arguments adequately account for the dependence of the droplet velocity on the roughness gradient (Moradi et al 2010 Europhys. Lett. 89 26006). Another issue addressed in this paper is the behavior of droplets on hydrophobic substrates with a periodic arrangement of square shaped pillars. Here, it is possible to propose an analytically solvable model for the case where the droplet size becomes comparable to the roughness scale (Gross et al 2009 Europhys. Lett. 88 26002). Two important predictions of the model are highlighted here. (i) There exists a state with a finite penetration depth, distinct from the full wetting (Wenzel) and suspended (Cassie-Baxter, CB) states. (ii) Upon quasi-static evaporation, a droplet initially on the top of the pillars (CB state) undergoes a transition to this new state with a finite penetration depth but then (upon further evaporation) climbs up the pillars and goes back to the CB state again. These predictions are confirmed via independent numerical simulations. Moreover, we also address the fundamental issue of the internal droplet dynamics and the terminal center of mass velocity on a flat substrate.

  2. Numerical simulation of distribution of neutrophils in a lattice alveolar capillary network.

    PubMed

    Shirai, Atsushi; Hayase, Toshiyuki

    2009-02-28

    Neutrophils are known to be retained in narrow pulmonary capillaries, even in normal lungs, due to their low deformability, resulting in a higher concentration than that in systemic circulation. In this study, to obtain a fundamental understanding of the behavior of neutrophils, we simplified an alveolar capillary network to a rectangular grid of short capillary segments and numerically investigated the flow of a suspension of neutrophils and plasma through the capillary network for various concentrations of the suspension, Csus, injected into the network. The cells traveled limited preferential paths in the network while Csus was low. Retention of a cell or cells induced plugging of the segment with a cessation of blood flow, and as the result of the changed plasma flow field caused by such plugging, the cells took various routes differing from the preferential paths. A low incidence of plugging helped to accelerate the cells flowing in the network with tight segments, resulting in a decrease in their mean transit time through the network as compared with the case of a single-cell transit. On the contrary, however, an increasing incidence of plugging induced backward motion of the cells and a resultant increase in the mean transit time. The time-averaged number of cells in the network increased with the increase in Csus, and the fractional residence time of cells in individual segments approached a constant. This means that a high concentration of neutrophils facilitates their uniform distribution in the network. However, the ratio between the time-averaged concentration of the cells in the network and Csus decreased and our numerical simulation did not reach the experimentally obtained value. This implies that, in a real alveolar capillary bed, plasma leaks through the plugged segments or that the capillary network has bypasses through which the plasma can flow.

  3. Stability and dynamics of droplets on patterned substrates: insights from experiments and lattice Boltzmann simulations.

    PubMed

    Varnik, F; Gross, M; Moradi, N; Zikos, G; Uhlmann, P; Müller-Buschbaum, P; Magerl, D; Raabe, D; Steinbach, I; Stamm, M

    2011-05-11

    The stability and dynamics of droplets on solid substrates are studied both theoretically and via experiments. Focusing on our recent achievements within the DFG-priority program 1164 (Nano- and Microfluidics), we first consider the case of (large) droplets on the so-called gradient substrates. Here the term gradient refers to both a change of wettability (chemical gradient) or topography (roughness gradient). While the motion of a droplet on a perfectly flat substrate upon the action of a chemical gradient appears to be a natural consequence of the considered situation, we show that the behavior of a droplet on a gradient of topography is less obvious. Nevertheless, if care is taken in the choice of the topographic patterns (in order to reduce hysteresis effects), a motion may be observed. Interestingly, in this case, simple scaling arguments adequately account for the dependence of the droplet velocity on the roughness gradient (Moradi et al 2010 Europhys. Lett. 89 26006). Another issue addressed in this paper is the behavior of droplets on hydrophobic substrates with a periodic arrangement of square shaped pillars. Here, it is possible to propose an analytically solvable model for the case where the droplet size becomes comparable to the roughness scale (Gross et al 2009 Europhys. Lett. 88 26002). Two important predictions of the model are highlighted here. (i) There exists a state with a finite penetration depth, distinct from the full wetting (Wenzel) and suspended (Cassie-Baxter, CB) states. (ii) Upon quasi-static evaporation, a droplet initially on the top of the pillars (CB state) undergoes a transition to this new state with a finite penetration depth but then (upon further evaporation) climbs up the pillars and goes back to the CB state again. These predictions are confirmed via independent numerical simulations. Moreover, we also address the fundamental issue of the internal droplet dynamics and the terminal center of mass velocity on a flat substrate.

  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. LATTICEEASY: A program for lattice simulations of scalar fields in an expanding universe

    NASA Astrophysics Data System (ADS)

    Felder, Gary; Tkachev, Igor

    2008-06-01

    We describe a C++ program that we have written and made available for calculating the evolution of interacting scalar fields in an expanding universe. 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. Catalog identifier: AEAW_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEAW_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.: 2579 No. of bytes in distributed program, including test data, etc.: 34 521 Distribution format: tar.gz Programming language: C++ Computer: Any Operating system: Any RAM: Typically 4 MB to 800 MB Classification: 1.9 Nature of problem: After inflation the universe consisted of interacting fields in a high energy, nonthermal state [1]. The evolution of these fields can not 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 interactions relevant at these high energies are not known, so different models must be tested phenomenologically. Solution method: LATTICEEASY solves the equations of motion for interacting scalar fields in an expanding universe. The user describes a particular theory by entering the field potential and its derivatives in a “model file” and the program then uses a staggered leapfrog method to evolve the field equations and Friedmann

  6. 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.

  7. Structural and physicochemical properties of liquid Al-Zn alloys: a combined study based on molecular dynamics simulations and the quasi-lattice theory.

    PubMed

    Trybula, M; Jakse, N; Gasior, W; Pasturel, A

    2014-12-14

    Ordering phenomena have been investigated in liquid Al-Zn alloys performing molecular dynamics (MD) simulations using "empirical oscillating pair potentials." The local structural order is studied by computing two microscopic functions, namely, the concentration fluctuation function and the Warren-Cowley short-range order parameter. We also study the influence of ordering phenomena on transport properties like diffusivity and viscosity. The MD results are confronted to those determined from measurements and in the framework of the quasi-lattice theory.

  8. Influence of surface roughness on nonlinear flow behaviors in 3D self-affine rough fractures: Lattice Boltzmann simulations

    NASA Astrophysics Data System (ADS)

    Wang, Min; Chen, Yi-Feng; Ma, Guo-Wei; Zhou, Jia-Qing; Zhou, Chuang-Bing

    2016-10-01

    This study investigates the impacts of surface roughness on the nonlinear fluid flow through three-dimensional (3D) self-affine rock fractures, whose original surface roughness is decomposed into primary roughness (i.e. the large-scale waviness of the fracture morphology) and secondary roughness (i.e. the small-scale unevenness) with a wavelet analysis technique. A 3D Lattice Boltzmann method (LBM) is adopted to predict the flow physics in rock fractures numerically created with and without consideration of the secondary roughness, respectively. The simulation results show that the primary roughness mostly controls the pressure distribution and fracture flow paths at a large scale, whereas the secondary roughness determines the nonlinear properties of the fluid flow at a local scale. As the pressure gradient increases, the secondary roughness enhances the local complexity of velocity distribution by generating and expanding the eddy flow and back flow regions in the vicinity of asperities. It was found that the Forchheimer's law characterizes well the nonlinear flow behavior in fractures of varying roughness. The inertial effects induced by the primary roughness differ only marginally in fractures with the roughness exponent varying from 0.5 to 0.8, and it is the secondary roughness that significantly enhances the nonlinear flow and leads to earlier onset of nonlinearity. Further examined were the effects of surface roughness on the transmissivity, hydraulic aperture and the tortuosity of flow paths, demonstrating again the dominant role of the secondary roughness, especially for the apparent transmissivity and the equivalent hydraulic aperture at high pressure gradient or high Reynolds number. The results may enhance our understanding of the role of surface roughness in the nonlinear flow behaviors in natural rock fractures.

  9. Assessment of the two relaxation time Lattice-Boltzmann scheme to simulate Stokes flow in porous media

    NASA Astrophysics Data System (ADS)

    Talon, L.; Bauer, D.; Gland, N.; Youssef, S.; Auradou, H.; Ginzburg, I.

    2012-04-01

    The recent advances in 3-D imaging of porous structures have generated a tremendous interest in the simulation of complex single and two-phase flows. Lattice-Boltzmann (LB) schemes present a powerful tool to solve the flow field directly from the binarized 3-D images. However, as viscosity often plays an important role, the LB scheme should correctly treat viscosity effects. This is the case using a LB scheme with two relaxation times (TRT) unlike the broadly used, the single-relaxation rate, BGK, where the velocity of the modeled fluid does not vary as the inverse of the viscosity applying the bounce-back (no-slip) boundary rule. The aim of this work is to apply the LB-TRT approach to different types of porous media (straight channels, 2-D model porous media, sandstone) to solve for the flow field and to evaluate the approach in terms of parameter dependence, error and convergence time on the basis of permeability. We show that the variation of permeability with the free relaxation parameter Λ of the TRT scheme depends on the heterogeneity of the sample and on the numerical resolution. The convergence time depends on the applied viscosity and the parameter standing for the speed of sound, thus the computation time can be reduced by choosing appropriate values of those parameters. Two approaches to calculate permeability (Darcy's law and viscous energy dissipation) are proposed and investigated. We recommend to use Darcy's law, as dependence on Λ is less important. Periodic (in the presence of a driving body force) and pressure boundary conditions are evaluated in terms of the results.

  10. 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

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

    NASA Astrophysics Data System (ADS)

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

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

  12. Efficiency of various lattices from hard ball to soft ball: theoretical study of thermodynamic properties of dendrimer liquid crystal from atomistic simulation.

    PubMed

    Li, Youyong; Lin, Shiang-Tai; Goddard, William A

    2004-02-18

    Self-assembled supramolecular organic liquid crystal structures at nanoscale have potential applications in molecular electronics, photonics, and porous nanomaterials. Most of these structures are formed by aggregation of soft spherical supramolecules, which have soft coronas and overlap each other in the packing process. Our main focus here is to study the possible packing mechanisms via molecular dynamics simulations at the atomistic level. We consider the relative stability of various lattices packed by the soft dendrimer balls, first synthesized and characterized by Percec et al. (J. Am. Chem. Soc. 1997, 119, 1539) with different packing methods. The dendrons, which form the soft dendrimer balls, have the character of a hard aromatic region from the point of the cone to the edge with C(12) alkane "hair". After the dendrons pack into a sphere, the core of the sphere has the hard aromatic groups, while the surface is covered with the C(12) alkane "hair". In our studies, we propose three ways to organize the hair on the balls, Smooth/Valentino balls, Sticky/Einstein balls, and Asymmetric/Punk balls, which lead to three different packing mechanisms, Slippery, Sticky, and Anisotropic, respectively. We carry out a series of molecular dynamics (MD) studies on three plausible crystal structures (A15, FCC, and BCC) as a function of density and analyze the MD based on the vibrational density of state (DoS) method to extract the enthalpy, entropy, and free energies of these systems. We find that anisotropic packed A15 is favored over FCC, BCC lattices. Our predicted X-ray intensities of the best structures are in excellent agreement with experiment. "Anisotropic ball packing" proposed here plays an intermediate role between the enthalpy-favored "disk packing" and entropy-favored "isotropic ball packing", which explains the phase transitions at different temperatures. Free energies of various lattices at different densities are essentially the same, indicating that the

  13. An innovative lattice Boltzmann model for simulating Michaelis-Menten-based diffusion-advection kinetics and its application within a cartilage cell bioreactor.

    PubMed

    Moaty Sayed, A A; Hussein, M A; Becker, T

    2010-04-01

    Lattice Boltzmann models (LBM) are rapidly showing their ability to simulate a lot of fluid dynamics problems that previously required very complex approaches. This study presents a LBM for simulating diffusion-advection transport of substrate in a 2-D laminar flow. The model considers the substrate influx into a set of active cells placed inside the flow field. A new innovative method was used to simulate the cells activity using the LBM by means of Michaelis-Menten kinetics. The model is validated with some numerical benchmark problems and proved highly accurate results. After validation the model was used to simulate the transport of oxygen substrates that diffuse in water to feed a set of active cartilage cells inside a new designed bioreactor.

  14. Two Nucleons on a Lattice

    SciTech Connect

    S.R. Beane; P.F.Bedaque; A. Parreno; M.J. Savage

    2004-04-01

    The two-nucleon sector is near an infrared fixed point of QCD and as a result the S-wave scattering lengths are unnaturally large compared to the effective ranges and shape parameters. It is usually assumed that a lattice QCD simulation of the two-nucleon sector will require a lattice that is much larger than the scattering lengths in order to extract quantitative information. In this paper we point out that this does not have to be the case: lattice QCD simulations on much smaller lattices will produce rigorous results for nuclear physics.

  15. LBflow: An extensible lattice Boltzmann framework for the simulation of geophysical flows. Part I: theory and implementation

    NASA Astrophysics Data System (ADS)

    Llewellin, E. W.

    2010-02-01

    This article presents LBflow, a flexible, extensible implementation of the lattice Boltzmann method. The code has been developed with geophysical applications in mind, and is designed to be usable by those with no specialist computational fluid dynamics expertise. LBflow provides a 'virtual laboratory' which can be used, rapidly and easily, to obtain accurate flow data for the geometrically complex, three-dimensional flows that abound in geophysical systems. Parameters can be 'steered' by the user at runtime to allow efficient and intuitive exploration of parameter space. LBflow is written in object-oriented C++ and adopts a modular approach. Lattice Boltzmann algorithms for distinct classes of material are encoded in separate modules, which implement a standard interface, and which are linked to LBflow dynamically at runtime. This allows users with programming skill and expertise in the lattice Boltzmann method to create and share new LBflow modules, extending functionality. A companion application, LBview, provides a graphical user interface to LBflow and renders a user-configurable visualization of the output. LBflow's output can be piped directly to LBview allowing realtime visualization of steered flow. LBview also facilitates analysis of the data generated by LBflow. This article presents an overview of the theory of the lattice Boltzmann method and describes the design and operation of LBflow. The companion paper, 'Part II', describes the practical usage of LBflow and presents detailed validation of its accuracy for a variety of flows.

  16. Heavy-Baryon Spectroscopy from Lattice QCD

    SciTech Connect

    Huey-Wen Lin, Saul D. Cohen, Liuming Liu, Nilmani Mathur, Konstantinos Orginos, Andre Walker-Loud

    2011-01-01

    We use a four-dimensional lattice calculation of the full-QCD (quantum chromodynamics, the non-abliean gauge theory of the strong interactions of quarks and gluons) path integrals needed to determine the masses of the charmed and bottom baryons. In the charm sector, our results are in good agreement with experiment within our systematics, except for the spin-1/2 $\\Xi_{cc}$, for which we found the isospin-averaged mass to be $\\Xi_{cc}$ to be $3665\\pm17\\pm14^{+0}_{-78}$ MeV. We predict the mass of the (isospin-averaged) spin-1/2 $\\Omega_{cc}$ to be $3763\\pm19\\pm26^{+13}_{-79}$ {MeV}. In the bottom sector, our results are also 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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.