Microscopic model of clathrate compounds

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