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Journal of Structural Chemistry

, Volume 49, Issue 3, pp 459–471

First Online: 18 September 2008Received: 04 September 2007

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.

Keywordsaqueous systems simulations self-organization molecular dynamics method ices Original Russian Text Copyright © 2008 by E. A. Zheligovskaya

Translated from Zhurnal Strukturnoi Khimii, Vol. 49, No. 3, pp. 476–489, May–June, 2008.

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Autor: E. A. Zheligovskaya

Fuente: https://link.springer.com/







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