Modelling the synthesis of periodic mesoporous silicas

摘要

We are interested in the development of realistic models of periodic mesoporous silicas for use in the design of optimal structures for gas adsorption. In this paper, we report our work on generating model materials by using, separately and in combination, two different simulation methods. Coarse grained models are used in a lattice Monte Carlo simulation to simulate the formation of the periodic array of micelles. The condensation reaction around the templating micelles is simulated using an atomistic kinetic Monte Carlo simulation. By combining the two methods we are able to achieve an integrated description of the synthesis of the material.