Modeling and Simulation of Structure, Thermodynamics, and Transport of Fluids in Molecular Confinements

Abstract

Abstract. The theoretical understanding of the properties of molecular confined fluids is crucial for many applications in science and technology, which reach from molecules enclosed in porous media (zeolites) to aqueous phases at biological active interfaces (biomembranes). We discuss these complicated many-particle systems -which usually are to complex for an analytical statistical-mechanical treatment-by means of molecular simulation methods. We focus on advanced Monte Carlo techniques to study structure and thermodynamics of inhomogeneous fluids and on recent molecular dynamics methods to describe transport phenomena in microporous materials.The state of the art in the field is demonstrated by reviewing selected results of our recent computer simulations. We present both Monte Carlo studies of equilibrium properties of geometrically restricted fluids (such as spatial distribution functions, thermodynamic pressures and phase equilibria) and molecular dynamics studies of dynamical processes in nanoporous media, particularly diffusion of guest molecules in zeolites. The diffusion mechanism is analyzed in detail by computer simulations and theoretical analytical treatment as well.