Communication: minimum in the thermal conductivity of supercooled water: a computer simulation study.

J Chem Phys

Institute for Physical Science and Technology, and Department of Chemical and Biomolecular Engineering, University of Maryland, College Park, Maryland 20742, USA.

Published: April 2014

AI Article Synopsis

  • The study investigates the thermodynamic properties and thermal conductivity of supercooled water using the TIP4P-2005 model, revealing a two-structure equation of state that indicates a liquid-liquid critical point.
  • Simulations show a minimum in thermal conductivity at both atmospheric and elevated pressures, which is linked to changes in isothermal compressibility and speed of sound.
  • The thermal conductivities observed in the simulations are higher than those measured experimentally for real water at low temperatures, suggesting that different water models can yield varying results.

Article Abstract

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.

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Source
http://dx.doi.org/10.1063/1.4873167DOI Listing

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