Properties of the H-bond network for two-dimensional lattice water model

A microscopic Hamiltonian of the hydrogen-bond network in two-dimensional lattice water is proposed, which describes the formation and disruption of the H bonds, their bending, and which satisfies the Bernal–Fowler rules [J. D. Bernal and R. H. Fowler, J. Chem. Phys. 1, 515 1933]. The thermodynamic properties of the H-bond network are studied using the method of many-particle irreducible distribution functions, which is a generalization of the Kikuchi cluster approach [R. Kikuchi, Phys. Rev. 81, 988 1951] and the Bethe–Peierls quasiactivities method [H. A. Bethe, Prog. R. Soc. A 150, 552 1935]. The temperature dependencies of the average number of H bonds per molecules, the contribution of the H bonds into the heat capacity of the system, and the parameters describing the correlations between the states of molecules on the neighboring sites are investigated. It is shown that depending on the magnitude of the interaction between the H bonds in the H-bond subsystem either smooth or sharp first-order phase transition can occur. The role of different factors in the formation of the properties of the H-bond network is discussed

Influence of proton subsystem on properties of cubic ice

The Hamiltonian formalism for the description of properties of ice with cubic type of crystal lattice is developed. The ground state of proton subsystem is investigated. The character of elementary excitations and the mechanisms of formation of dielectrical properties of ices are studied in details. The peculiarities of phase transition from proton ordered to disordered phase are considered

Role of orientation disorder in the formation of fragility of glassy water and glycerol-like liquids

The role of H bonds in the formation of the fragility and dielectric properties of highly viscous liquids is investigated. The heuristic supposition about the proportionality between the logarithm of the shear viscosity and oscillatory contributions to the mean-square displacement of a molecule is presented. Concrete calculations are carried out for the H-bond subsystem of the two-dimensional model lattice water. The conjecture on the interrelation between the phase transition in the subsystem of H bonds and the glassification point is formulated. It is shown that (i) the glassification temperature is proportional to the H-bonding energy and (ii) the fragilities of glycerol-like liquids differ from each other as a consequence of distinct interaction energies between H bonds. The existence of a close connection between the fragility parameter and dielectric permittivity is established