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Transport Properties of Super‐cooled Water: A Molecular Dynamics Simulation Study Using SPC /E Model
Author(s) -
Park Dong Kue,
Yoon ByungWoo,
Lee Song Hi
Publication year - 2015
Publication title -
bulletin of the korean chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.237
H-Index - 59
ISSN - 1229-5949
DOI - 10.1002/bkcs.10083
Subject(s) - molecular dynamics , thermodynamics , diffusion , water model , chemistry , canonical ensemble , statistical physics , physics , materials science , chemical physics , computational chemistry , monte carlo method , mathematics , statistics
In this study, molecular dynamics simulations of a water model, SPC /E (extended simple point charge), are carried out in the canonical ensemble over the temperature range 243–273 K with Ewald summation. Radial distribution functions g OO ( r ), g OH ( r ), and g HH ( r ) at 268 K and the transport properties (self‐diffusion coefficients D , viscosities η , and thermal conductivities λ ) at 243–273 K for SPC /E water are evaluated and compared with experimental data. The temperature dependence of the transport properties of SPC /E water is discussed.