Cellular Automata Coupled with Two‐Phase Lattice Boltzmann Model for Modeling of Kinetics of Formation and Structure of Silica‐Based Sol–Gel Materials

Abstract

A numerical model describing the sol–gel process on a mesoscopic scale is presented. The model is implemented as a cellular automaton‐based system, specifically reaction‐limited aggregation merged with two‐phase lattice Boltzmann method, which allows to describe the sol–gel process together with microscopic phase separation occurring during this process. The influence of model parameters on the structural properties of the resulting gel porosity, mesoporosity, and specific surface area, as well as on the kinetics of the gelation process: the shape of the kinetics curve and the structure formation time, is examined. It is proposed to combine the model parameters with the composition of the reaction mixture (the content of individual reagents and catalysts) and the process conditions.