MOLECULAR-DYNAMICS EVALUATION OF CELL MODELS FOR TYPE-I GAS HYDRATE CRYSTAL DYNAMICS

The computer simulation technique of molecular dynamics has been used to compare a cell model description of guest atoms in type 1 gas hydrate crystals with a fully dynamical description. The density of states for the guest molecules predicted by the cell model is in poor agreement with the density of states generated by the full dynamics of the system. This indicates that the motion of the guest molecules is strongly coupled to the motion of the host molecules. This implies that a rigid cell model is not a satisfactory basis for the study of guest molecule dynamics.