Current time in Korea 22:40 Aug 18 (Sun) Year 2019 KCS KCS Publications
KCS Publications
My Journal Log In Register
HOME > Search > Browsing(JKCS) > Archives

Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 56, Number 6
JKCSEZ 56(6)
December 20, 2012 

 
Title
The Radial Distribution Functions of the Scaled OSS2 Water
Author
Song Hi Lee*
Keywords
Molecular dynamics simulation, Scaled OSS2 potential, Radial distribution function
Abstract
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.
Page
669 - 672
Full Text
PDF