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Diffusion coefficient and shear viscosity of rigid water models | | Sami Tazi
; Alexandru Botan
; Mathieu Salanne
; Virginie Marry
; Pierre Turq
; Benjamin Rotenberg
; | | Date: |
11 Apr 2012 | | Abstract: | We report the diffusion coefficient and viscosity of popular rigid water
models: Two non polarizable ones (SPC/E with 3 sites, and TIP4P/2005 with 4
sites) and a polarizable one (Dang-Chang, 4 sites). We exploit the dependence
of the diffusion coefficient on the system size [Yeh and Hummer, J. Phys. Chem.
B 108, 15873 (2004)] 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 water overestimate the diffusion
coefficient and underestimate the viscosity. | | Source: | arXiv, 1204.2501 | | Services: | Forum | Review | PDF | Favorites | |
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