期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 24, 期 28, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/24/28/284117
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资金
- Agence Nationale de la Recherche [ANR-09-SYSC-012]
- IFP Energies Nouvelles
We report the diffusion coefficient and viscosity of popular rigid water models: two non-polarizable ones (SPC/E with three sites, and TIP4P/2005 with four sites) and a polarizable one (Dang-Chang, four sites). We exploit the dependence of the diffusion coefficient on the system size (Yeh and Hummer 2004 J. Phys. Chem. B 108 15873) to obtain the size-independent value. This also provides an estimate of the viscosity of all water models, which we compare to the Green-Kubo result. In all cases, a good agreement is found. The TIP4P/2005 model is in better agreement with the experimental data for both diffusion and viscosity. The SPC/E and Dang-Chang models overestimate the diffusion coefficient and underestimate the viscosity.
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