Diffusion coefficient and shear viscosity of rigid water models
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.
Cite
@article{arxiv.1204.2501,
title = {Diffusion coefficient and shear viscosity of rigid water models},
author = {Sami Tazi and Alexandru Botan and Mathieu Salanne and Virginie Marry and Pierre Turq and Benjamin Rotenberg},
journal= {arXiv preprint arXiv:1204.2501},
year = {2012}
}
Comments
10 pages, 2 figures. To be published in J. Phys.: Condens. Matter