Diffusion coefficient and shear viscosity of rigid water models.
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.
CNRS and UPMC Université Paris-06, UMR 7195 PECSA, 75005 Paris, France.
Sami
S
Tazi
Alexandru
A
Boţan
Mathieu
M
Salanne
Virginie
V
Marry
Pierre
P
Turq
Benjamin
B
Rotenberg
D004058:Diffusion; D008958:Models, Molecular; D014783:Viscosity; D014867:Water / Q000737:chemistry*
D014867:Water