Cellular Automata in Chemistry and Chemical Engineering

Abstract

We review the modern state of cellular automata (CA) applications for solving practical problems in chemistry and chemical technology. We consider the problems of material structure modeling and prediction of materials’ morphology-dependent properties. We review the use of the CA approach for modeling diffusion, crystallization, dissolution, erosion, corrosion, adsorption, and hydration processes. We also consider examples of hybrid CA-based models, which are combinations of various CA with other computational approaches and modeling methods. Finally, we discuss the use of high-performance parallel computing to increase the efficiency of CA.