Chemical Physics Section, Department of Chemistry, Imperial College London, London SW7 2AZ, United Kingdom.
J Chem Phys. 2012 Aug 21;137(7):074503. doi: 10.1063/1.4739855.
We report an extensive nonequilibrium molecular dynamics investigation of the thermal conductivity of water using two of the most accurate rigid nonpolarizable empirical models available, SPC/E and TIP4P/2005. Our study covers liquid and supercritical states. Both models predict the anomalous increase of the thermal conductivity with temperature and the thermal conductivity maximum, hence confirming their ability to reproduce the complex anomalous behaviour of water. The performance of the models strongly depends on the thermodynamic state investigated, and best agreement with experiment is obtained for states close to the liquid coexistence line and at high densities and temperatures. Considering the simplicity of these two models the overall agreement with experiments is remarkable. Our results show that explicit polarizability and molecular flexibility are not needed to reproduce the anomalous heat conduction of water.
我们使用两种最准确的刚性非极性经验模型（SPC/E 和 TIP4P/2005）对水的热导率进行了广泛的非平衡分子动力学研究。我们的研究涵盖了液体和超临界状态。这两种模型都预测了热导率随温度的反常增加和热导率最大值，从而证实了它们能够再现水的复杂反常行为。模型的性能强烈依赖于所研究的热力学状态，并且在接近液体共存线的状态以及在高密度和高温下与实验吻合得最好。考虑到这两个模型的简单性，与实验的整体一致性非常显著。我们的结果表明，再现水的异常热传导不需要显式极化率和分子柔性。
