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publicationDate 2007-11-08-04:00^^<http://www.w3.org/2001/XMLSchema#date>
publicationNumber JP-2007290985-A
titleOfInvention Method for predicting equilibrium condition of H-type hydrate
abstract A method for estimating an equilibrium condition of H-type hydrate based on calculation of free energy of hydrate using molecular dynamics simulation and preferable properties of H-type hydrate using the same We provide a method for discovering large molecule guest substances (LMGS). The difference between the free energies of the systems I and II in the H-type hydrate is divided into the contribution of the ideal gas calculated using the mathematical formula and the contribution of the surplus gas calculated from the mathematical formula, respectively. By calculating the sum of the contributions of the surplus gas, the difference in the free energy of the systems I and II in the H-type hydrate is calculated, and based on this, the H-type hydrate equilibrium pressure is estimated. A speculation method and a method for discovering a large molecule guest substance (LMGS) that realizes the desirable properties of H-type hydrate using the estimation method. [Selection] Figure 3
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