Reactive lattice gas automata

A probabilistic lattice gas cellular automaton model of a chemically reacting system is constructed. Microdynamical equations for the evolution of the system are given; the continuous and discrete Boltzmann equations are developed and their reduction to a generalized reaction-diffusion equation is discussed. The microscopic reactive dynamics is consistent with any polynomial rate law up to the fourth order in the average particle density. It is shown how several microscopic CA rules are consistent with a given rate law. As most CA systems, the present one has spurious properties whose effects are shown to be unimportant under appropriate conditions. As an explicit example of the general formalism a CA dynamics is constructed for an autocatalytic reactive scheme known as the Schlögl model. Simulations show that in spite of the simplicity of the underlying discrete dynamics the model exhibits the phase separation and wave propagation phenomena expected for this system. Because of the microscopic nature of the dynamics the role of internal fluctuations on the evolution process can be investigated. © 1991.SCOPUS: ar.j