Computer Simulations of Host-Guest Complexes

The use of computer simulation procedures to model the behaviour of hydrocarbons and similar guest species in zeolites and other microporous materials is discussed. The prediction of the location of solute molecules, and the estimation of heats of adsorption and activation energies for diffusion by molecular mechanics (MM) procedures, are described. In addition, the use of Monte Carlo (MC) and molecular dynamics (MD) techniques to study sorbates at high loadings is reviewed, together with the calculation of diffusion coefficients by MD.