Thermodynamic phase behavior of binary clathrate hydrates: Computational prediction AITranslate

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DOI：https://doi.org/10.1016/j.commatsci.2010.02.017

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The numerical method has been developed to predict structural, dynamical and thermodynamic properties of binary clathrate hydrates with the possibility of multiple filling of cavities by guest molecules. The thermodynamic conditions of hydrate formation at equilibrium of guest gas phase with ice are determined within proposed model. As an example, the binary H 2 + CH 4 hydrates have been analyzed. For the mixed hydrogen + methane hydrates it has been demonstrated that thermodynamic stability depends on the filling degree of small cavities by methane molecules and stability area extends to lower pressure with increasing filling. Regions of stability of hydrate phases sI and sII in p–T plane have been determined.