PREDICTION OF THE TEMPERATURE-DEPENDENT THERMAL CONDUCTIVITY AND SHEAR VISCOSITY FOR RIGID WATER MODELS

YJ Mao and YW Zhang, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION - 2012, VOL 7, PTS A-D, 2981-2984 (2013).

The temperature-dependent thermal conductivity and shear viscosity of liquid water between 283K and 363K are evaluated for eight rigid models with the reverse non-equilibrium molecular dynamics (RNEMD). The five- site models (TIP5P and TIPSP-Ew) have apparent advantages in estimating thermal conductivities than other rigid water models that overestimate the value by tens of percent. For shear viscosity, no single model can reproduce all experimental data; instead, five- and four-site models show their own strength in certain temperature range. Meanwhile, all of current rigid models obtain lower values than experimental data when temperature is lower than 298K, while TIP5P and TIPSP-Ew model can relatively accurately predict the values than others at temperature range from 298K to 318K. At higher temperature range, shear viscosity of liquid water can be reproduced with four-site model (TIP4P-2005, TIP4P- Ew) fairly well.

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