Construction, mathematical description and coding of reactive lattice-gas cellular automaton

We construct a reactive lattice-gas cellular automaton (LGCA) for reaction–diffusion systems and provide extensive discussion of its software coding aspects. The software coding aspects provide rationale for some choices in the construction of LGCA which has been inspired by molecular dynamics. Portability of the C language source code, of the data structures, and of the data formats is discussed and explained. We illustrate the ideas behind the development of LGCA and its code by considering a particular reacting system, the Sel'kov model with immobile complexing species. We demonstrate usefulness of LGCA modelling of reactive systems by presenting various simulation results. We compare these results with the standard numerical simulations of reaction–diffusion equations. We conclude the paper by discussing how LGCA methodology can be applied and extended to other contexts.