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http://dx.doi.org/10.5012/bkcs.2013.34.12.3800

Temperature Dependence on Structure and Self-Diffusion of Water: A Molecular Dynamics Simulation Study using SPC/E Model  

Lee, Song Hi (Department of Chemistry, Kyungsung University)
Publication Information
Bulletin of the Korean Chemical Society / v.34, no.12, 2013 , pp. 3800-3804 More about this Journal
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 $g_{OO}(r)$, $g_{OH}(r)$, and $g_{HH}(r)$ 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.
Keywords
Molecular dynamics simulation; SPC/E model; Green-Kubo formula; Self-diffusion coefficient;
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