Earth’s Cryiosphere, 2011, Vol. XV, No. 4, p. 36-37

INVESTIGATING THE STRUCTURE AND PROPERTIES OF ICE-LIKE SYSTEMS: A NOVEL APPROACH

M.V. Kirov

Institute of Earth’s Cryosphere, Siberian Branch of the Russian Academy of Sciences, PO box 1230, Tyumen, 625000, Russia; kirov@ikz.ru

A novel combinatorial topological approach is suggested to investigate the structure and properties of ice and other ice-like systems. The approach is based on discrete models of molecular interaction, as well as on combinatorial optimization algorithms, and provides a general idea of the energetics and other properties of numerous proton configurations with different arrangements of hydrogen atoms (protons) in hydrogen bonds. The new approach was applied to develop a special crystallographic database of proton configurations for unit cells of widespread gas hydrate frameworks. A new type of hidden molecular asymmetry of ice-like systems was discovered which is caused by non-invariance of hydrogen-bound frameworks with respect to direction changes in all H-bonds. The optimal proton configurations of polyhedral water clusters has been calculated using a specially developed max-plus-algebraic method for combinatorial optimization of quasi-one-dimensional systems.

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