Toward Determination of the New Hydrogen Hydrate Clathrate Structures

GS Smirnov and VV Stegailov, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 4, 3560-3564 (2013).

DOI: 10.1021/jz401669d

Recently, a new phase of hydrogen hydrates has been observed at similar to 5-7 kbar and similar to 170-250 K. X-ray diffraction patterns do not allow determination of its structure unambiguously. In this work, we perform classical molecular dynamics simulation of hydrogen hydrates and select two possible structures. One of these structures is not a typical clathrate and has never been observed for hydrates. In this study, we pay special attention to the choice of the model parameters in order to reveal the corresponding sensitivity of the results.

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