Abstract
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.
| Original language | English |
|---|---|
| Pages (from-to) | 37-41 |
| Number of pages | 5 |
| Journal | Chemical Physics Letters |
| Volume | 542 |
| DOIs | |
| State | Published - 23 Jul 2012 |
| Externally published | Yes |
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