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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 34, Number 12
BKCSDE 34(12)
December 20, 2013 

 
Title
Temperature Dependence on Structure and Self-Diffusion of Water: A Molecular Dynamics Simulation Study using SPC/E Model
Author
Song Hi Lee
Keywords
Molecular dynamics simulation, SPC/E model, Green-Kubo formula, Self-diffusion coefficient
Abstract
In this study, molecular dynamics simulations of SPC/E (extended simple point charge) model have been carried out in the canonical NVT ensemble over the range of temperatures 300 to 550 K with and without Ewald summation. The quaternion method was used for the rotational motion of the rigid water molecule. Radial distribution functions gOO(r), gOH(r), and gHH(r) and self-diffusion coefficients D for SPC/E water were determined at 300-550 K and compared to experimental data. The temperature dependence on the structural and diffusion properties of SPC/E water was discussed.
Page
3800 - 3804
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