Bulletin of the Chemical Society of Japan
Online ISSN : 1348-0634
Print ISSN : 0009-2673
ISSN-L : 0009-2673
Studies of Liquid Water by Computer Simulations. III. Dynamical Properties of a 2-D Model
Yosuke Kataoka
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1984 Volume 57 Issue 6 Pages 1522-1527

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Abstract

Molecular dynamics simulations of a water-like system are performed at many temperatures and densities. A 2-dimensional model of water is used for the system with 144 molecules in a square cell. The calculated self-diffusion coeffcient and the dipole direction relaxation time are in good agreement with the observed values in a wide temperature-pressure plane. Cross correlation function of displacement and local orientational order parameter are computed by the time-averaged configurations, where the average of period is several times longer than the velocity correlation time. The cross correlation is observed even in the third neighbor pairs, which proves the existence of hydrogen-bonded local structure. The lifetime of this local structure is about 2×10 ps at low temperatures and low density, where density maximum is known. The lifetime of the unstable species with a rather high energy is found to be about 0.5–2 ps at low temperatures and low density.

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