Coupling Lattice Boltzmann and Molecular Dynamics models for dense fluids

We propose a hybrid model, coupling Lattice Boltzmann and Molecular Dynamics models, for the simulation of dense fluids. Time and length scales are decoupled by using an iterative Schwarz domain decomposition algorithm. The MD and LB formulations communicate via the exchange of velocities and velocity gradients at the interface. We validate the present LB-MD model in simulations of flows of liquid argon past and through a carbon nanotube. Comparisons with existing hybrid algorithms and with reference MD solutions demonstrate the validity of the present approach.Comment: 14 pages, 5 figure

Pore-scale mass and reactant transport in multiphase porous media flows

Reactive processes associated with multiphase flows play a significant role in mass transport in unsaturated porous media. For example, the effect of reactions on the solid matrix can affect the formation and stability of fingering instabilities associated with the invasion of a buoyant non-wetting fluid. In this study, we focus on the formation and stability of capillary channels of a buoyant non-wetting fluid (developed because of capillary instabilities) and their impact on the transport and distribution of a reactant in the porous medium. We use a combination of pore-scale numerical calculations based on a multiphase reactive lattice Boltzmann model (LBM) and scaling laws to quantify (i)the effect of dissolution on the preservation of capillary instabilities, (ii)the penetration depth of reaction beyond the dissolution/melting front, and (iii)the temporal and spatial distribution of dissolution/melting under different conditions (concentration of reactant in the non-wetting fluid, injection rate). Our results show that, even for tortuous non-wetting fluid channels, simple scaling laws assuming an axisymmetrical annular flow can explain (i)the exponential decay of reactant along capillary channels, (ii)the dependence of the penetration depth of reactant on a local Péclet number (using the non-wetting fluid velocity in the channel) and more qualitatively (iii)the importance of the melting/reaction efficiency on the stability of non-wetting fluid channels. Our numerical method allows us to study the feedbacks between the immiscible multiphase fluid flow and a dynamically evolving porous matrix (dissolution or melting) which is an essential component of reactive transport in porous medi

Localization-delocalization transition of a reaction-diffusion front near a semipermeable wall

The A+B --> C reaction-diffusion process is studied in a system where the reagents are separated by a semipermeable wall. We use reaction-diffusion equations to describe the process and to derive a scaling description for the long-time behavior of the reaction front. Furthermore, we show that a critical localization-delocalization transition takes place as a control parameter which depends on the initial densities and on the diffusion constants is varied. The transition is between a reaction front of finite width that is localized at the wall and a front which is detached and moves away from the wall. At the critical point, the reaction front remains at the wall but its width diverges with time [as t^(1/6) in mean-field approximation].Comment: 7 pages, PS fil

Application of the multi distribution function lattice Boltzmann approach to thermal flows

Numerical methods able to model high Rayleigh (Ra) and high Prandtl (Pr) number thermal convection are important to study large-scale geophysical phenomena occuring in very viscous fluids such as magma chamber dynamics (104 < Pr < 107 and 107 < Ra < 1011). The important variable to quantify the thermal state of a convective fluid is a generalized dimensionless heat transfer coefficient (the Nusselt number) whose measure indicates the relative efficiency of the thermal convection. In this paper we test the ability of Multi-distribution Function approach (MDF) Thermal Lattice Boltzmann method to study the well-established scaling result for the Nusselt number (Nu ∝ Ra 1/3) in Rayleigh Bénard convection for 104 ≤ Ra ≤ 109 and 101 ≤ Pr ≤ 104. We explore its main drawbacks in the range of Pr and Ra number under investigation: (1) high computational time N c required for the algorithm to converge and (2) high spatial accuracy needed to resolve the thickness of thermal plumes and both thermal and velocity boundary layer. We try to decrease the computational demands of the method using a multiscale approach based on the implicit dependence of the Pr number on the relaxation time, the spatial and temporal resolution characteristic of the MDF thermal mode

Reaction-diffusion fronts with inhomogeneous initial conditions

Properties of reaction zones resulting from A+B -> C type reaction-diffusion processes are investigated by analytical and numerical methods. The reagents A and B are separated initially and, in addition, there is an initial macroscopic inhomogeneity in the distribution of the B species. For simple two-dimensional geometries, exact analytical results are presented for the time-evolution of the geometric shape of the front. We also show using cellular automata simulations that the fluctuations can be neglected both in the shape and in the width of the front.Comment: 11 pages, 3 figures, submitted to J. Phys.

Computing Aggregate Properties of Preimages for 2D Cellular Automata

Computing properties of the set of precursors of a given configuration is a common problem underlying many important questions about cellular automata. Unfortunately, such computations quickly become intractable in dimension greater than one. This paper presents an algorithm --- incremental aggregation --- that can compute aggregate properties of the set of precursors exponentially faster than na{\"i}ve approaches. The incremental aggregation algorithm is demonstrated on two problems from the two-dimensional binary Game of Life cellular automaton: precursor count distributions and higher-order mean field theory coefficients. In both cases, incremental aggregation allows us to obtain new results that were previously beyond reach

Critical behavior and Griffiths effects in the disordered contact process

We study the nonequilibrium phase transition in the one-dimensional contact process with quenched spatial disorder by means of large-scale Monte-Carlo simulations for times up to $10^9$ and system sizes up to $10^7$ sites. In agreement with recent predictions of an infinite-randomness fixed point, our simulations demonstrate activated (exponential) dynamical scaling at the critical point. The critical behavior turns out to be universal, even for weak disorder. However, the approach to this asymptotic behavior is extremely slow, with crossover times of the order of $10^4$ or larger. In the Griffiths region between the clean and the dirty critical points, we find power-law dynamical behavior with continuously varying exponents. We discuss the generality of our findings and relate them to a broader theory of rare region effects at phase transitions with quenched disorder.Comment: 10 pages, 8 eps figures, final version as publishe

Formation of Liesegang patterns: A spinodal decomposition scenario

Spinodal decomposition in the presence of a moving particle source is proposed as a mechanism for the formation of Liesegang bands. This mechanism yields a sequence of band positions x_n that obeys the spacing law x_n~Q(1+p)^n. The dependence of the parameters p and Q on the initial concentration of the reagents is determined and we find that the functional form of p is in agreement with the experimentally observed Matalon-Packter law.Comment: RevTex, 4 pages, 4 eps figure

Multi-species pair annihilation reactions

We consider diffusion-limited reactions A_i + A_j -> 0 (1 <= i < j <= q) in d space dimensions. For q > 2 and d >= 2 we argue that the asymptotic density decay for such mutual annihilation processes with equal rates and initial densities is the same as for single-species pair annihilation A + A -> 0. In d = 1, however, particle segregation occurs for all q < oo. The total density decays according to a $q$ dependent power law, rho(t) ~ t^{-\alpha(q)}. Within a simplified version of the model \alpha(q) = (q-1) / 2q can be determined exactly. Our findings are supported through Monte Carlo simulations.Comment: 4 pages, revtex; two figures include

Control of cellular automata

We study the problem of master-slave synchronization and control of totalistic cellular automata (CA) by putting a fraction of sites of the slave equal to those of the master and finding the distance between both as a function of this fraction. We present three control strategies that exploit local information about the CA, mainly, the number of nonzero Boolean derivatives. When no local information is used, we speak of synchronization. We find the critical properties of control and discuss the best control strategy compared with synchronization