Microscopic model of clathrate compounds

The major generalization of the existing theory of clathrate hydrates, so that it can account for phenomena such as multiple occupancy of individual cages and mutual guest-host couplings and guest-guest interaction, are suggested. The new model allows taking into account the influence of guest molecules on the host lattice. Atomistic modeling of structural, dynamical and thermodynamic properties of ices and different hydrates at high pressures and a range of temperature were performed. The influence of guest molecules (argon, methane and xenon) on the host lattice of hydrate of cubic structures I and II was investigated. Results of these calculations agree with known experimental data.