Analytical theories of lattice adsorption and diffusion were tested using molecular dynamics simulations. The analytical theories were generalized and could be applied to various small molecules in various nanoporous structures such as those of zeolites and molecular sieves. The theory was validated by comparing the results with those predicted by simulation. A study was made of the behavior of methane in zeolite Na-Y. Molecular dynamics simulations were used to obtain the interaction energies and self-diffusion coefficients at five temperatures and loadings. The lattice adsorption theory incorporated minimum parameters for obtaining the thermodynamic properties, while the diffusion component of the theory incorporated no adjustable parameters. The theory was in very good qualitative agreement with the simulations, and there was reasonably good quantitative agreement between theory and simulation.

Agreement between Analytical Theory and Molecular Dynamics Simulation for Adsorption and Diffusion in Crystalline Nanoporous Materials. M.Kamat, W.Dang, D.Keffer:  Journal of Physical Chemistry B, 2004, 108[1], 376-86