We have developed both mesoscale and atomistic models of templated mesoporous silicas such as Mesostructured Cellular Foams (MCF) and SBA-15. The first part of this work involves mimicking the synthesis process of these materials using Lattice Monte Carlo simulations, by equilibrating mixtures of surfactant, oil, water and inorganic oxides at a constant temperature. Depending on the solvent concentrations, we have observed the formation of spherical mesocells connected through windows resembling the MCF structure, as well as hexagonal phases mimicking the SBA-15 porous structure. The mesoscale pore models are then converted into atomistic models by carving out of silica blocks the pore morphologies generated from Lattice Monte Carlo simulations [1,2]. In our model, both the pore surface heterogeneity and the micropores (for the case of SBA-15) are derived from the mimetic mesoscale simulations. The simulated TEM and pore size distribution of the models qualitatively resemble the real materials.
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