A cellular automata framework to study the diffusion in single and binary solvent systems

Abstract In this work, we present a two-dimensional cellular automata (CA) model to study mass transfer by diffusion of molecules in single and binary solvent systems. The method builds on Vanag’s probabilistic cellular automata (PCA), where diffusion is simulated through stochastic exchange of molecules between neighboring cells. While the original PCA framework effectively models single component diffusion driven by concentration gradients, it could not account for variable diffusion coefficients. We address this limitation by generalizing the PCA approach to handle binary systems, enabling the simulation of diffusion in heterogeneous materials with varied transport properties. This extension broadens the applicability of CA-based methods for capturing complex diffusion dynamics.