Recently Smit and Maesen (NATURE, 374, 2, 1995) have successfully used Grand Canonical molecular Monte Carlo simulations to study the adsorption of hydrocarbons in siliceous zeolite. Temperature and concentration were varied. The configurational Bias Monte Carlo technique used enables study of long chain hydrocarbon ordering effects as a function of pressure and temperature.
We will extend these investigations into two directions. First, no studies have been made on zeolites that also contain cations such as Na+, K+ and protons. Also similar studies extended to reactions can be done to relate theoretical predictions with concentration estimates from in-situ experiments. Secondly, we will extend the configurational bias Monte Carlo technique to include the computation of diffusion constants. This will be done based on computed transition states for diffusion.