Molecular dynamics and grand canonical Monte Carlo simulations were conducted in order to understand better the relationship between the diffusion of octamethylcyclotetrasiloxane (OMCTS) and cyclohexane monolayers and the atomic structure of confining mica surfaces. It was found that diffusion increases with reduced fluid density. With the surface separation just large enough to accommodate a monolayer, lateral diffusion was direction dependent due to the influence of the atomically structured surfaces.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry