A lattice Boltzmann model is developed which has the ability to simulate flows containing multiple phases and components. Each of the components can be immiscible with the others and can have different mass values. The equilibrium state of each component can have a nonideal gas equation of state at a prescribed temperature exhibiting thermodynamic phase transitions. The scheme incorporated in this model is the introduction of an interparticle potential. The dynamical rules in this model are local so it is highly efficient to compute on massively parallel computers. This model has many applications in large-scale numerical simulations of various types of fluid flows.

We describe in detail a recently proposed lattice-Boltzmann model [X. Shan and H. Chen, Phys. Rev. E 47, 1815 (1993)] for simulating flows with multiple phases and components. In particular, the focus is on the modeling of one-component fluid systems which obey nonideal gas equations of state and can undergo a liquid-gas-type phase transition. The model is shown to be momentum conserving. From the microscopic mechanical stability condition, the densities in bulk liquid and gas phases are obtained as functions of a temperaturelike parameter. Comparisons with the thermodynamic theory of phase transitions show that the lattice-Boltzmann-equation model can be made to correspond exactly to an isothermal process. The density profile in the liquid-gas interface is also obtained as a function of the temperaturelike parameter and is shown to be isotropic. The surface tension, which can be changed independently, is calculated. The analytical conclusions are verified by numerical simulations.

We present in detail a theoretical framework for representing hydrodynamic systems through a systematic discretization of the Boltzmann kinetic equation. The work is an extension of a previously proposed formulation. Conventional lattice Boltzmann models can be shown to be directly derivable from this systematic approach. Furthermore, we provide here a clear and rigorous procedure for obtaining higher-order approximations to the continuum Boltzmann equation. The resulting macroscopic moment equations at each level of the systematic discretization give rise to the Navier–Stokes hydrodynamics and those beyond. In addition, theoretical indications to the order of accuracy requirements are given for each discrete approximation, for thermohydrodynamic systems, and for fluid systems involving long-range interactions. All these are important for complex and micro-scale flows and are missing in the conventional Navier–Stokes order descriptions. The resulting discrete Boltzmann models are based on a kinetic representation of the fluid dynamics, hence the drawbacks in conventional higher-order hydrodynamic formulations can be avoided.

A discrete model based on the Boltzmann equation with a body force and a single relaxation time collision model is derived for simulations of nonideal-gas flow. The interparticle interaction is treated using a mean-field approximation. The Boltzmann equation is discretized in a way that preserves the derivation of the hydrodynamic equations from the Boltzmann equation, using either the Chapman-Enskog method or the Grad 13-moment method. The previously proposed nonideal-gas lattice Boltzmann equation model can be analyzed with rigor.

Rayleigh-Bénard convection is numerically simulated in two and three dimensions using a recently developed two-component lattice Boltzmann equation (LBE) method. The density field of the second component, which evolves according to the advection-diffusion equation of a passive scalar, is used to simulate the temperature field. A body force proportional to the temperature is applied, and the system satisfies the Boussinesq equation except for a slight compressibility. A no-slip, isothermal boundary condition is imposed in the vertical direction, and periodic boundary conditions are used in horizontal directions. The critical Rayleigh number for the onset of the Rayleigh-Bénard convection agrees with the theoretical prediction. As the Rayleigh number is increased higher, the steady two-dimensional convection rolls become unstable. The wavy instability and aperiodic motion observed, as well as the Nusselt number as a function of the Rayleigh number, are in good agreement with experimental observations and theoretical predictions. The LBE model is found to be efficient, accurate, and numerically stable for the simulation of fluid flows with heat and mass transfer.