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KMID : 1059520120560060669
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Journal of the Korean Chemical Society
2012 Volume.56 No. 6 p.669 ~ p.672
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The Radial Distribution Functions of the Scaled OSS2 Water
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Lee Song-Hi
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Abstract
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Classical molecular dynamics (MD) simulations using a scaled OSS2 potential originally derived from ab initio calculations are used to study the radial distribution functions of water. The original OSS2 water potential is shown to represent a glassy or an ice at ambient temperature, but the diffusion coefficient increases on increasing the temperature of the system or decreasing the density. This suggests scaling the OSS2 potential. The O-O, O-H, and H-H radial distribution functions and the corresponding coordination numbers for the scaled OSS2 potential, obtained by MD simulation, are in good agreement with the experiment results and calculations for the SPC/E water potential over a range of temperatures.
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KEYWORD
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Molecular dynamics simulation, Scaled OSS2 potential, Radial distribution function
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