Ice structures assembled from cubic water clusters of D and S symmetry.

The study of self-assembly processes is of key importance for fundamental science and modern technologies. Cubic water clusters of D and S symmetry show great potential as building blocks for self-assembly. The objective of this paper is to construct possible ice structures formed by hydrogen bonding of these very stable water clusters.

Thermal stability of water polyhedra with square faces.

The ability to form numerous crystalline modifications of ice and gas hydrate frameworks is a characteristic feature of water. In fact, this structural variety is much wider due to the proton disorder. Configurations with different arrangements of hydrogen atoms (protons) in hydrogen bonds are not equivalent in their properties.

Energetics of proton configurations in water polyhedra and hydrate frameworks: topology vs. geometry.

The water frameworks of clathrate hydrates are characterized by a small deviation from tetrahedral geometry. The faces of the hydrate cages are most often pentagonal because the square and hexagonal faces produce appreciable strains on the hydrogen bonds. However, taking into account the specific arrangement of hydrogen atoms (protons) in the hydrogen bonds complicates the picture.

Proton disorder and elasticity of hexagonal ice and gas hydrates.

This work is devoted to the study of the mechanical properties of hexagonal ice Ih and gas hydrate frameworks sI, sII and sH, taking into account the disorder in the positions of the hydrogen atoms (protons). The article emphasizes the critical role of the elastic energy for the evaluation of the relative energy of the proton configurations. The calculations are performed with the help of the TINKER package using the AMOEBA polarizable force field.

Topological crystallography of gas hydrates.

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.