Atomistic simulation of fluid structure and diffusion in functionalized mesoporous silica

Abstract

Despite the importance of supported catalysts in industrial applications a rational design based on an understanding of molecular-level processes is still a challenging endeavor, in particular for liquid phase reactions. Ordered mesoporous silicas are common support materials for hosting organometallic catalysts and provide a tailored microenvironment that may lead to enhanced selectivities, productivities and activities. In the present work a computational tool box was developed that facilitates rapid model building of functionalized silica pores and, together with pre- and post-analysis tools, allows for systematic molecular simulation studies of confinement effects in various applications. The tool box was subsequently applied to different research questions including modelling of the uptake of aromatic compounds from the aqueous phase on cyclodextrin-functionalized silica and a detailed investigation of diffusion in cylindrical mesopores allowing to assess the discrepancy among recent experimental diffusion measurements.