Topological dynamics of flipping Lorentz lattice gas models

We study the topological dynamics of the flipping mirror model of Ruijgrok and Cohen with one or an infinite number of particles. In particular we prove the topological transitivity and topological mixing up to a natural first integral for the one-particle model.     

A cluster variation method for lattice gas models

Czechoslovak Journal of Physics -     

Phase transitions in lattice gas models for water

Water-like lattice gases on the triangular and body-centered cubic lattices are investigated. Molecules may reside on the lattice sites in either of two possible orientations, a hydrogen bond being formed between molecules on neighboring sites if they have the proper orientation with respect to one another. For a range of chemical potential at sufficiently low temperatures, the models are shown to have an ordered phase consisting of an open, hydrogen-bonded, icelike structure. The models are shown to be transitionfree at sufficiently high temperature, indicating the existence of a critical point.Research supported in part by the U.S. National Science Foundation, Grant CHE-7726177, and by The Robert A. Welch Foundation, Grant P-446.     

Solution of lattice gas models in the generalized ensemble on the Bethe lattice

We present the exact Bethe lattice solution for a lattice gas Potts model defined in the generalized ensemble which was previously studied in elucidating the anomalous thermodynamic properties of water. For this model the locus of density maxima (TMD), the locus of isothermal compressibility extrema, (TEC), the spinodal curve, and the percolation curve for four hydrogen bonded molecules are calculated using the Bethe lattice solution. The results confirm qualitative relationships between the TMD, the TEC, and the percolation curve obtained previously from a mean field calculation.     

Description of far-from-equilibrium processes by mean-field lattice gas models

Mean-field kinetic equations are a valuable tool to study the atomic dynamics and spin dynamics of simple lattice gas and Ising models. They can be derived from the microscopic master equation of the system and contain analytical expressions for kinetic coefficients and thermodynamic quantities which are usually introduced phenomenologically. We review several methods to obtain such equations, and discuss applications to the dynamics of order–disorder transitions, spinodal decomposition, and dendritic growth in the isothermal or chemical model. In the case of dendritic growth we show that the mean-field kinetic equations are equivalent to standard continuum equations for this problem and derive expressions for macroscopic quantities, e.g. the surface tension and kinetic coefficients, as functions of the microscopic order parameters. In spinodal decomposition, we focus our attention on the vacancy mechanism, which is a more faithful picture of diffusion in solids than the more widely examined exchange mechanism. We study the interfaces between an unstable mixture and a stable ‘vapour’ phase, and analyse surface modes that lead to specific surface patterns. For order–disorder transitions, studied in the framework of a repulsive two-sublattice model, we derive sets of coupled equations for the mean concentration (a conserved quantity) and for the occupational difference between the two sublattices emerging from the symmetry breaking due to ordering (non-conserved order parameter). These equations are applied to transport in the presence of ordered domains. Finally, we discuss the possibilities of improving the simple mean-field approximation by density functional theories and various forms of the dynamic pair approximation, including the path-probability method.     

Cooperative phenomena in superionic conductors within generalized lattice gas models

We study the equilibrium properties of a generalized lattice gas as applied to the cooperative phenomena of superionic conductors. For a model describing interacting Frenkel defects with various degeneracies we discuss the competing effects of degeneracy and interaction. The phase diagram is computed within mean field theory and the possibility of first order, second order and continuous transitions is shown. For a one dimensional model with two sites and different degeneracies we derive explicit exact results for the site occupancies as functions of temperature. Finally we consider the effect of long range (coulomb) interactions for the site occupancy correlation in a partly filled ionic channel. This effect is shown to be relevant and not reproducible by effective short range interactions.     

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

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

Hydrodynamics of stationary non-equilibrium states for some stochastic lattice gas models

We consider discrete lattice gas models in a finite interval with stochastic jump dynamics in the interior, which conserve the particle number, and with stochastic dynamics at the boundaries chosen to model infinite particle reservoirs at fixed chemical potentials. The unique stationary measures of these processes support a steady particle current from the reservoir of higher chemical potential into the lower and are non-reversible. We study the structure of the stationary measure in the hydrodynamic limit, as the microscopic lattice size goes to infinity. In particular, we prove as a law of large numbers that the empirical density field converges to a deterministic limit which is the solution of the stationary transport equation and the empirical current converges to the deterministic limit given by Fick's law.Dedicated to Res Jost and Arthur WightmanSupported in part by NSF Grants DMR 89-18903 and INT 8521407. H.S. also supported by the Deutsche Forschungsgemeinschaft     

Accuracy analysis of high-order lattice Boltzmann models for rarefied gas flows

In this work, we have theoretically analyzed and numerically evaluated the accuracy of high-order lattice Boltzmann (LB) models for capturing non-equilibrium effects in rarefied gas flows. In the incompressible limit, the LB equation is shown to be able to reduce to the linearized Bhatnagar–Gross–Krook (BGK) equation. Therefore, when the same Gauss–Hermite quadrature is used, LB method closely resembles the discrete velocity method (DVM). In addition, the order of Hermite expansion for the equilibrium distribution function is found not to be directly correlated with the approximation order in terms of the Knudsen number to the BGK equation for incompressible flows. Meanwhile, we have numerically evaluated the LB models for a standing-shear-wave problem, which is designed specifically for assessing model accuracy by excluding the influence of gas molecule/surface interactions at wall boundaries. The numerical simulation results confirm that the high-order terms in the discrete equilibrium distribution function play a negligible role in capturing non-equilibrium effect for low-speed flows. By contrast, appropriate Gauss–Hermite quadrature has the most significant effect on whether LB models can describe the essential flow physics of rarefied gas accurately. Our simulation results, where the effect of wall/gas interactions is excluded, can lead to conclusion on the LB modeling capability that the models with higher-order quadratures provide more accurate results. For the same order Gauss–Hermite quadrature, the exact abscissae will also modestly influence numerical accuracy. Using the same Gauss–Hermite quadrature, the numerical results of both LB and DVM methods are in excellent agreement for flows across a broad range of the Knudsen numbers, which confirms that the LB simulation is similar to the DVM process. Therefore, LB method can offer flexible models suitable for simulating continuum flows at the Navier–Stokes level and rarefied gas flows at the linearized Boltzmann model equation level.     

Nonequilibrium steady states of stochastic lattice gas models of fast ionic conductors

We investigate theoretically and via computer simulation the stationary nonequilibrium states of a stochastic lattice gas under the influence of a uniform external fieldE. The effect of the field is to bias jumps in the field direction and thus produce a current carrying steady state. Simulations on a periodic 30 × 30 square lattice with attractive nearest-neighbor interactions suggest a nonequilibrium phase transition from a disordered phase to an ordered one, similar to the para-to-ferromagnetic transition in equilibriumE=0. At low temperatures and largeE the system segregates into two phases with an interface oriented parallel to the field. The critical temperature is larger than the equilibrium Onsager value atE=0 and increases with the field. For repulsive interactions the usual equilibrium phase transition (ordering on sublattices) is suppressed. We report on conductivity, bulk diffusivity, structure function, etc. in the steady state over a wide range of temperature and electric field. We also present rigorous proofs of the Kubo formula for bulk diffusivity and electrical conductivity and show the positivity of the entropy production for a general class of stochastic lattice gases in a uniform electric field.Supported in part by National Science Foundation Grant DMR81-14726 and NATO Grant 040.82.Work supported in part by a Lafayette College Junior Faculty Leave Grant.Work supported in part by a Heisenberg fellowship of the Deutsche Forschungsgemeinschaft.     

An improvement of the quasi-chemical approximation for 2D lattice gas models

An improvement of the quasi-chemical model for the two-dimensional lattice gas is proposed for application purposes. The corrected equations, giving the thermodynamic quantities, maintain the character of the quasi-chemical approximation with its typical limitations, and its simplicity and ease of handling. The approximation is particularly improved for what regards the properties in critical conditions.     

Difference between canonical and grand canonical ensembles in discrete lattice gas models

We calculate the site occupation probabilities of one-dimensional lattice gas models within the canonical and grand canonical ensembles. The appearing differences do not vanish if we increase the system size keeping the site energies discrete. In this way one can explain the surprising numerical results of Barszczak and Kutner. This effect in the single-site occupation number disappears in higher dimensions.     

Hard-square lattice gas

We have studied the hard-square lattice gas, using corner transfer matrices. In particular, we have obtained the first 24 terms of the high-density series for the order parameter ₂– ₁. From these we estimate the critical activity to be 3.7962±0.0001. This is in excellent agreement with the earlier work of Gaunt and Fisher. It conflicts with the value 4.0 given by Müller-Hartmann and Zittartz's formula for the critical point of the antiferromagnetic Ising model in a field, so we conclude that this formula, while a good approximation, is not exact.     

Similarities between the lattice gas model and some other models of nuclear multifragmentation

We continue our development of the nuclear lattice gas model by exploring links and similarities with other theoretical approaches to nuclear multifragmentation: the percolation model and the statistical multifragmentation model. It is shown that there exists a limit where the lattice gas model reduces to the percolation model. The similarity between the lattice gas model and the statistical multifragmentation model is more indirect and we utilize the equations of state in the two models. By using the law of partial pressures we obtain P-ϱ diagrams for the statistical multifragmentation model and find that these are remarkably similar to those obtained in the lattice gas model via an exact evaluation of the nuclear partition function on the lattice. For completeness, we also compute the P-ϱ diagram for a system obeying pure classical molecular dynamics with a simple two-body force.     

Solvable lattice gas models of random hetero-polymers at finite density: I. Statics

We introduce -dimensional lattice gas versions of three common models of random hetero-polymers, in which both the polymer density and the density of the polymer-solvent mixture are finite. These solvable models give valuable insight into the problems related to the (quenched) average over the randomness in statistical mechanical models of proteins, without having to deal with the hard geometrical constraints occurring in finite-dimensional models. Our exact solution, which is specific to the -dimensional case, is compared to the results obtained by a saddle-point analysis and by the grand ensemble approach, both of which can also be applied to models of finite dimension. We find, somewhat surprisingly, that the saddle-point analysis can lead to qualitatively incorrect results. Received 15 June 1999 and Received in final form 14 October 1999     

Triangular lattice Potts models

In this paper we study the 3-state Potts model on the triangular lattice which has two- and three-site interactions. Using a Peierls argument we obtain a rigorous bound on the transition temperature, thereby disproving a conjecture on the location of its critical point. Low-temperature series are generated and analyzed for three particular choices of the coupling constants; a phase diagram is then drawn on the basis of these considerations. Our analysis indicates that the antiferromagnetic transition and the transition along the coexistence line are of first order, implying the existence of a multicritical point in the ferromagnetic region. Relation of the triangularq-state Potts model with other lattice-statistical problems is also discussed. In particular, an Ashkin-Teller model and the hard-hexagon lattice gas solved by Baxter emerge as special cases in appropriate limits.Supported in part by NSF grant No. DMR 78-18808.     

Relativistic lattice gas hydrodynamics

Non-relativistic cellular automata can model non-relativistic hydrodynamical flows. In this article we show that if the hopping occurs on a space-time lattice which is generated by discrete subgroups of the Poincaré group and if the collision rules embody the relativistic conservation laws, we can modelrelativistic flows. The simplest version of the relativistic model is formally isomorphic with the non-relativistic Hardy, de Pazzis and Pomeau (HPP) lattice model, provided we reinterpret the various quantities that appear there. This observation explains the non-Galilean invariant results of HPP.