Bresme F, Biddle J W, Sengers J V, Anisimov M A
Chemical Physics Section, Department of Chemistry, Imperial College, London SW7 2AZ, United Kingdom and Department of Chemistry, Norwegian University of Science and Technology, Trondheim 7491, Norway.
Institute for Physical Science and Technology, and Department of Chemical and Biomolecular Engineering, University of Maryland, College Park, Maryland 20742, USA.
J Chem Phys. 2014 Apr 28;140(16):161104. doi: 10.1063/1.4873167.
We report the results of a computer simulation study of the thermodynamic properties and the thermal conductivity of supercooled water as a function of pressure and temperature using the TIP4P-2005 water model. The thermodynamic properties can be represented by a two-structure equation of state consistent with the presence of a liquid-liquid critical point in the supercooled region. Our simulations confirm the presence of a minimum in the thermal conductivity, not only at atmospheric pressure, as previously found for the TIP5P water model, but also at elevated pressures. This anomalous behavior of the thermal conductivity of supercooled water appears to be related to the maximum of the isothermal compressibility or the minimum of the speed of sound. However, the magnitudes of the simulated thermal conductivities are sensitive to the water model adopted and appear to be significantly larger than the experimental thermal conductivities of real water at low temperatures.
我们报告了一项计算机模拟研究的结果，该研究使用TIP4P - 2005水模型，研究了过冷水的热力学性质和热导率随压力和温度的变化情况。热力学性质可以用一个双结构状态方程来表示，该方程与过冷区域中液 - 液临界点的存在相一致。我们的模拟证实，不仅在大气压下，如之前在TIP5P水模型中所发现的那样，而且在高压下，热导率都会出现最小值。过冷水热导率的这种异常行为似乎与等温压缩率的最大值或声速的最小值有关。然而，模拟的热导率大小对所采用的水模型很敏感，并且在低温下似乎明显大于真实水的实验热导率。
