Molecular dynamics simulation of the effect of bond flexibility on the transport properties of water

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Title: Molecular dynamics simulation of the effect of bond flexibility on the transport properties of water
Author(s): Raabe, Gabriele; Sadus, Richard J.
Abstract: Molecular dynamics simulations for the shear viscosity and self-diffusion coefficient of pure water were performed to investigate the effect of including intramolecular degrees of freedom in simple point charge (SPC) models over a wide range of state points. Results are reported for the flexible SPC/Fw model, its rigid SPC counterpart, and the widely used SPC/E model. The simulations covered the liquid phase from 277.15 to 363.15 K and the supercritical phase at 673.15 K and pressures up to 200 MPa. The flexibility exhibited by the SPC/Fw model results in slowing down of the dynamics. That is, it results in higher shear viscosities and lower diffusion coefficients than can be obtained from the rigid model, resulting in better agreement with experimental data. Significantly, the SPC/Fw model can be used to adequately predict the diffusion coefficients at ambient and supercritical temperatures over a wide range of pressures.
Publication type: Journal article
Research centre: Swinburne University of Technology. Faculty of Information and Communication Technologies. Centre for Molecular Simulation
Source: Journal of Chemical Physics, Vol. 137, no. 10 (Sep 2012), article no. 104512
Publication year: 2012
FOR Code(s): 02 Physical Sciences; 03 Chemical Sciences; 09 Engineering
Keyword(s): Bond flexibility; Molecular dynamics; Simulations; Shear viscosities; Transport properties; Water
Publisher: American Institute of Physics
ISSN: 0021-9606
Publisher URL: http://dx.doi.org/10.1063/1.4749382
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