Molecular simulation of adsorption in zeolites and carbon nanotubes

Abstract

Molecular simulations have clearly demonstrated their usefulness in adsorption theory and engineering. After a short introduction into the historical development of adsorption theory, recent results of simulations on adsorption of pure components and their mixtures in zeolites, MOFs, and carbon nanotubes are discussed. First, computational approaches are described, in particular the configurational-bias Monte Carlo approach, which turned out to be of outstanding importance for the simulation of long-chained hydrocarbons in confined media. Phenomena like squeezing out of molecules in mixtures and commensurate freezing are described. Various entropic effects are explicated. It is demonstrated that molecular simulations in most cases lead to results of experimental accuracy. In particular, simulations give far deeper insights into the observed phenomena than could be obtained from experiments only. © 2010 Springer Science+Business Media B.V.