A combination of Molecular Dynamics (MD) simulations and Quasielastic Neutron Scattering (QENS) experiments has been used to investigate the dynamics and structure of benzene in MCM-41 based catalysts. QENS experiments of benzene as both an unconfined liquid and confined in the catalyst Pt/MCM-41 find that the mobility of benzene decreases upon confinement as shown by the decreased diffusion coefficients. Complementary MD simulations on benzene in MCM-41 show agreement with the QENS experiments when using a novel fully flexible model of MCM-41. Structural information from the MD simulations show that benzene in MCM-41 has a significantly different structure from that of the bulk liquid; with benzene molecules closer together and no prefered orientation.
Dervin, D., O'Malley, A., Falkowska, M., Chansai, S., Silverwood, I., Hardacre, C., & Catlow, C. R. A. (2020). Probing the dynamics and structure of confined benzene in MCM-41 based catalysts. Physical Chemistry Chemical Physics . https://doi.org/10.1039/D0CP01196G