(740i) Development of Reaction Ensemble Monte Carlo (REMC) Algorithms to Study the Kinetics of Polymerization

Various fascinating materials are synthesized from the molecular precursor of silica by altering synthesis protocol or controlling polymerization parameters. The knowledge of molecular events is essential to control the properties of end products. In this work, a model for silica polymerization is developed using reaction ensemble Monte Carlo (REMC) which enable us to probe events at different length and time scale. Algorithms for molecular events are designed to simulate translation, rotation and reaction events, in accordance with realistic time so that kinetics of the system is captured, appropriately. The developed algorithm was applied to four coordinated silica polymerization, where excellent agreement between the simulation and experimental data was observed.

The algorithms when used for three functional silica precursor, show excellent agreement with experimental observation, thereby confirming that the algorithms are robust. The algorithms were then extended to study the effect of functionality by studying the combinations of two, three and four functional silica precursor to span entire phase space. The effects of functionality on the final silica structure were analyzed in detail.