, Volume 49, Issue 3, pp 459-471,
Open Access This content is freely available online to anyone, anywhere at any time.

Molecular dynamics study of crystalline water ices

Abstract

The behavior of structures of H2O crystalline ices Ih, Ic, XI, VII, VIII, VI is studied in molecular dynamics experiment using the potential offered by Poltev and Malenkov. The behavior of the system consisting of one of the two identical interpenetrating, but without any common hydrogen bonds, water frameworks comprising the ice VI structure is also simulated. As a result of simulations, the ice VII structure has collapsed, whereas other systems proved to be stable. The reasons of instability of the ice VII and previously studied ice IV structures in molecular dynamics experiments are discussed. Based on the simulation results of the above-mentioned ices and previous simulation of ices II, III, IX, IV, and XII, the general regularities of dynamic properties of water molecules in crystalline water ices are formulated. Unreliability of results obtained by molecular dynamics in the investigation of self-organizing processes in aqueous systems is shown.

Original Russian Text Copyright © 2008 by E. A. Zheligovskaya
__________
Translated from Zhurnal Strukturnoi Khimii, Vol. 49, No. 3, pp. 476–489, May–June, 2008.