Transition-state theory has been applied to predict the self-diffusivity of benzene in silicalite. Starting with an atomistic model of the system, adsorption sites were identified and rate constants were calculated for transitions between the sites. The rate constants were used in a dynamic Monte Carlo simulation to obtain the self-diffusivity. Details of the molecular motion were investigated.
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films
- Materials Chemistry