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

Abstract

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.

Keywords:

• molecular dynamics simulation
• SPC/E water model
• Green–Kubo formula
• thermal conductivity

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Erratum

This article was originally published with errors. This version has been corrected. Please see Corrigendum (http://dx.doi.org/10.1080/00268976.2014.914358)

Additional information

Funding

This research was supported by Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Education, Science and Technology [NRF-2010-0023062].