Thermal conductivity, shear viscosity and specific heat of rigid water models

The thermal conductivity and shear viscosity of water are evaluated for eight rigid water models with reverse non-equilibrium molecular dynamics (RNEMD). Specific heats under constant volume and constant pressure are calculated within NVT and NPT ensembles. The five-site models (TIP5P and TIP5P-Ew) can predict thermal conductivity more accurately than other rigid water models. It appears that TIP5P-Ew is the best potential to predict the trend of the thermal conductivity. Both five-site models can accurately predict shear viscosity values as well as its trends along with temperature. Three-site model (TIP3P) has better performance in calculating specific heats. (C) 2012 Elsevier B. V. All rights reserved.