Diffusion coefficient and shear viscosity of rigid water models |
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Authors: | Tazi Sami Bo?an Alexandru Salanne Mathieu Marry Virginie Turq Pierre Rotenberg Benjamin |
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Institution: | CNRS and UPMC Université Paris-06, UMR 7195 PECSA, 75005 Paris, France. |
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Abstract: | 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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