DRYING AND CURING IN SOL-GEL SILICA FILMS

Modeling the competition between drying and curing processes in polymerizing films is of great importance to many existing and developing materials synthesis processes. These processes involve multiple length and time scales ranging from molecular to macroscopic, and are challenging to fully model in situations where the polymerization is non-ideal, such as sol-gel silica thin film formation. A comprehensive model of sol-gel silica film formation should link macroscopic flow and drying (controlled by process parameters) to film microstructure (which dictates the properties of the films). This dissertation describes a multiscale model in which dynamic Monte Carlo (DMC) polymerization simulations are coupled to a continuum model of drying. Unlike statistical methods, DMC simulations track the entire molecular structure distribution to allow the calculation not only of molecular weight but also of cycle ranks and topologica