Nanoporous Materials

Molecular simulation methods have been applied to study the synthesis of porous materials. In particular, atomistic MD simulations have been applied to study the early  stages of the synthesis of periodic mesoporous silica (PMS) materials (e.g., MCM-41), dissecting in particular the effect of silica condensation on the mesostructures observed in solution. Such realistic models have been applied for the first time in the context of PMS synthesis, and have provided valuable information about the important first steps of the synthesis mechanism. A unified view of the entire PMS synthesis process was gathered by combining the results of QM methods along with those coming from such MD simulations.

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