Prediction of structure changes of organic-silica aerogels during pyrolysis

Silicon-carbon composites (Si-C composites) can be produced by the pyrolysis of silicon-organic materials including silica-formaldehyde-resorcinol aerogels (Si-F-R aerogel). During the pyrolysis process such structures characteristics as pore size distribution, specific surface area, total pores volume and micropores volume usually change significantly. In this paper, the cellular automata (CA) approach has been used to predict structure changes. Two methods for virtual structure formation of raw organic-silica materials have been developed: 1) a simplistic method for 2D structure generation where the pores are cylindrical and straight without branches; 2) diffusion limited aggregation method with multiple centers (multi-DLA) for 3D structure generation. Additionally, a probabilistic CA has been developed in order to simulate the pyrolysis process.