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Please use this identifier to cite or link to this item: http://hdl.handle.net/1959.3/234956
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- Molecular dynamics simulation of the effect of bond flexibility on the transport properties of water
- Raabe, Gabriele; Sadus, Richard J.
- 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
- Journal of Chemical Physics, Vol. 137, no. 10 (Sep 2012), article no. 104512
- Publication year
- FOR Code(s)
- 02 Physical Sciences; 03 Chemical Sciences; 09 Engineering
- Bond flexibility; Molecular dynamics; Simulations; Shear viscosities; Transport properties; Water
- American Institute of Physics
- Publisher URL
- Copyright © 2012 American Institute of Physics. The published version is reproduced with the kind permission of the publisher.
- Full text
- Peer reviewed