Temperature dependence of the thermal conductivity of water: a molecular dynamics simulation study using the SPC/E model |
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Authors: | Song Hi Lee |
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Affiliation: | Department of Chemistry, Kyungsung University, Busan, Republic of Korea |
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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. |
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Keywords: | molecular dynamics simulation SPC/E water model Green–Kubo formula thermal conductivity |
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