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


Vol. 34,  No. 12, pp. 3800-3804, Dec.  2013
10.5012/bkcs.2013.34.12.3800


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  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.

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  Cite this article

[IEEE Style]

S. H. Lee, "Temperature Dependence on Structure and Self-Diffusion of Water: A Molecular Dynamics Simulation Study using SPC/E Model," Bulletin of the Korean Chemical Society, vol. 34, no. 12, pp. 3800-3804, 2013. DOI: 10.5012/bkcs.2013.34.12.3800.

[ACM Style]

Song Hi Lee. 2013. Temperature Dependence on Structure and Self-Diffusion of Water: A Molecular Dynamics Simulation Study using SPC/E Model. Bulletin of the Korean Chemical Society, 34, 12, (2013), 3800-3804. DOI: 10.5012/bkcs.2013.34.12.3800.

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ISSN(Print) 0253-2964
ISSN(Online) 1229-5949