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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.
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| Authors: | Yijin Mao, Yuwen Zhang | |
| Journal: | Chemical Physics Letters | |
| Year: | 2012 | |
| DOI: | 10.1016/j.cplett.2012.05.044 | |
| Publication date: | 04-06-2012 |
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