Information-Analytical Software for Developing Digital Models of Porous Structures’ Materials Using a Cellular Automata Approach

Abstract

An information-analytical software has been developed for creating digital models of structures of porous materials. The information-analytical software allows you to select a model that accurately reproduces structures of porous materials—aerogels—creating a digital model by which you can predict their properties. In addition, the software contains models for calculating various properties of aerogels based on their structure, such as pore size distribution and mechanical properties. Models have been implemented that allow the description of various processes in porous structures—hydrodynamics of multicomponent systems, heat and mass transfer processes, dissolution, sorption and desorption. With the models implemented in this software, various digital models for different types of aerogels can be developed. As a comparison parameter, pore size distribution is chosen. Deviation of the calculated pore size distribution curves from the experimental ones does not exceed 15%, which indicates that the obtained digital model corresponds to the experimental sample. The software contains both the existing models that are used for porous structures modeling and the original models that were developed for different studied aerogels and processes, such as the dissolution of active pharmaceutical ingredients and mass transportation in porous media.