Transport properties of bulk water at 243-550 K: a Comparative molecular dynamics simulation study using SPC/E, TIP4P, and TIP4P/2005 water models

摘要

Molecular dynamics simulations of various water models - SPC/E (extended simple point charge), TIP4P (transferable intermolecular potential 4 points), and TIP4P/2005 - have been carried out in the canonical (NVT fixed) ensemble over the range of temperatures 243-550 K with Ewald summation. The transport properties (self-diffusion coefficients D, viscosities eta, and thermal conductivities lambda) of SPC/E, TIP4P, and TIP4P/2005 water were evaluated at 243-550 K and compared with experimental data. The temperature dependence of transport properties of SPC/E, TIP4P and TIP4P/2005 water was discussed to determine how reliable the models are over this temperature range.