title: Topological crystallography of gas hydrates.
abstract: A new approach to the investigation of the proton-disordered structure of clathrate hydrates is presented. This approach is based on topological crystallography. The quotient graphs were built for the unit cells of the cubic structure I and the hexagonal structure H. This is a very convenient way to represent the topology of a hydrogen-bonding network under periodic boundary conditions. The exact proton configuration statistics for the unit cells of structure I and structure H were obtained using the quotient graphs. In addition, the statistical analysis of the proton transfer along hydrogen-bonded chains was carried out.
authors.affiliation: Institute of the Earth Cryosphere SB RAS, Tyumen, 625000, Russian Federation.
authors.forename: Sergey V
authors.initials: SV
authors.lastname: Gudkovskikh
authors.affiliation: Institute of the Earth Cryosphere SB RAS, Tyumen, 625000, Russian Federation.
authors.forename: Mikhail V
authors.initials: MV
authors.lastname: Kirov
keywords: clathrate hydrates; proton disorder; quotient graph; topological crystallography