Molecular dynamics studies of sorbates in zeolites: water in ferrierite

In this paper we present molecular dynamics (MD) simulations of water molecules inside a ferrierite-type framework. We stress the importance of introducing the long-range electrostatic effects to the chosen adsorbate-adsorbent interaction potential, and present thermodynamic, structural, and dynamic results computed from the MD trajectories. Detailed analyses of the translational and rotational properties of the water molecules allow us to characterize their behavior inside the ferrierite channels. Simulated infrared and neutron scattering spectra are interpreted and compared with the experimentally available results. © 1991.