Temperature dependence of the thermal conductivity of water: a molecular dynamics simulation study using the SPC/E model

摘要

In this study, molecular dynamics simulations of SPC/E (extended simple point charge) water model have been carried out in the canonical (NVT fixed) ensemble over the range of temperatures 300-550 K with Ewald summation. The evaluated thermal conductivity for SPC/E water overestimates the experimental data at 300-550 K. In accordance with experimental data, SPC/E predicts a maximum in the thermal conductivity at 400 K. The temperature dependence of thermal conductivity of SPC/E water was discussed.