The applications of Monte Carlo simulation to the adsorption and diffusion of hydrocarbons in zeolites were considered. Attention was focused on those systems for which conventional molecular simulation techniques, molecular dynamics and Monte Carlo, were not sufficiently efficient. In particular, to simulate the adsorption and diffusion of long-chain hydrocarbons, novel Monte Carlo techniques were developed: configurational-bias Monte Carlo and kinetic Monte Carlo. The former was developed in order to compute thermodynamic properties and kinetic Monte Carlo was used to compute transport properties.

Monte Carlo Simulations in Zeolites. B.Smit, R.Krishna: Current Opinion in Solid State and Materials Science, 2001, 5[5], 455-61