METHOD FOR ESTIMATING EQUILIBRIUM CONDITION OF H TYPE HYDRATE

摘要

PROBLEM TO BE SOLVED: To provide a method for estimating the equilibrium condition of H type hydrate by calculating the free energy of hydrate using molecular dynamics simulation and a method for discovering a large molecule guest substance (LMGS) to realize preferable properties of H type hydrate by using the estimation method. SOLUTION: The method for estimating the equilibrium condition of H type hydrate comprises calculating difference between free energies of systems I and II in a H type hydrate by dividedly calculating contribution of ideal gas calculated by using a numerical expression and contribution of surplus gas calculated from a numerical expression, respectively, calculating the sum of the contribution of the ideal gas and the contribution of the surplus gas and estimating the equilibrium pressure of the H type hydrate based on the calculated difference. The method for discovering a large molecule guest substance (LMGS) to realize preferable properties of H type hydrate comprises using the estimation method. COPYRIGHT: (C)2008,JPO&INPIT