Thermal Conductivity and Shear

The temperature-dependent thermal conductivity and shear viscosity of liquid water between 283 and 363K are evaluated for eight rigid models with reverse nonequilibrium molecular dynamics (RNEMD). In comparison with experimental data, five-site models (TIP5P and TIP5P-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 a certain temperature range. Meanwhile, all of the current rigid models obtain lower values than experimental data when temperature is lower than 298K, while the TIP5P and TIP5P-Ew models can relatively accurately pre-dict the values over others at a temperature range from 298 to 318K. At a higher temper-ature range shear viscosity of liquid water can be reproduced with a four-site model (TIP4P-2005, TIP4P-Ew) fairly well. [DOI: 10.1115/1.4007135