Classification of proton configurations of gas hydrate frameworks

Journal Article · Sat May 15 00:00:00 EDT 2010 · Crystallography Reports

DOI:https://doi.org/10.1134/S1063774510030016· OSTI ID:22051211

Kirov, M. V., E-mail: [e-mail] ^[1]

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1. Siberian Branch of the Russian Academy of Sciences, Institute of the Earth Cryosphere (Russian Federation)

All molecular configurations differing in the position of hydrogen atoms (protons) in hydrogen bonds and satisfying periodic boundary conditions have been calculated for the unit cells of CS-I, HS-III, and TS-IV gas hydrate frameworks. The configurations obtained are ranged according to the number of stronger trans-configurations of hydrogen-bound molecular pairs and according to the type of spatial symmetry. The configuration symmetry was analyzed taking into account the additional antisymmetry operation, which is related to the change in the direction of all hydrogen bonds. The strong dependence of the framework properties on the specific position of protons in H bonds is established.

• OSTI ID: 22051211
• Journal Information: Crystallography Reports, Vol. 55, Issue 3; Other Information: Copyright (c) 2010 Pleiades Publishing, Ltd.; Country of input: International Atomic Energy Agency (IAEA); ISSN 1063-7745
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
BOUNDARY CONDITIONS
CLASSIFICATION
CONFIGURATION
GAS HYDRATES
HYDROGEN
MOLECULAR STRUCTURE
PROTONS
SYMMETRY