Simulating dehydration: A novel hybrid molecular dynamics method

This paper describes the development of an atomistic simulation method which can model and predict the water content and structural behaviour of complex framework systems undergoing dehydration. The procedure uses constant-pressure molecular dynamics (MD) and involves calculation of individual potential energies of adsorbed water molecules and comparison of these with their average kinetic energies. An "escape probability" is defined for water trapped in the channels and cages of host structures. Thermo-gravimetric (experimental) data are used to scale and validate the method. The corresponding structural variations (framework, cations) are compared with X-ray diffraction (XRD) data obtained from an ion-exchanged zeolite, Na- and Cs-clinoptilolite (CLI).