371545 Minimum in the Thermal Conductivity of Supercooled Water: A Computer Simulation Study

Monday, November 17, 2014
Galleria Exhibit Hall (Hilton Atlanta)
John Biddle1, Fernando Bresme2, Jan Sengers1 and Mikhail A. Anisimov3, (1)Institute for Physical Science and Technology, University of Maryland, College Park, College Park, MD, (2)Department of Chemistry, Imperial College, London, London, United Kingdom, (3)Department of Chemical Engineering, University of Maryland, College Park, MD

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 con rm 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 signi cantly larger than the experimental thermal conductivities of real water at low temperatures.

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