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Molecular simulations reveal that common models underestimate ice thermal conductivity, especially at high pressures. These findings offer insights into thermal transport mechanisms in various ice phases relevant to climate and planetary science.

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Area of Science:

  • Condensed matter physics
  • Materials science
  • Geophysics

Background:

  • Thermal transport in ice is complex and crucial for climate and planetary science.
  • Microscopic models are needed for molecular-level understanding of ice thermal conductivity.

Purpose of the Study:

  • To quantify the thermal conductivity of various ice phases (Ih, VI, VII, and a plastic phase) using molecular simulations.
  • To assess the accuracy of TIP4P models in predicting ice thermal conductivity across different pressure ranges.

Main Methods:

  • Molecular simulations utilizing state-of-the-art force fields.
  • Investigation of temperature dependence of thermal conductivity.
  • Analysis of discrepancies by comparing simulation results with experimental data and equation of state predictions.

Main Results:

  • TIP4P models significantly underestimate the thermal conductivity of ice Ih and ice VII.
  • Good agreement was observed for ice VI.
  • Simulations suggest models are too anharmonic and exhibit higher structural disorder.
  • Thermal conductivity of the plastic phase is similar to ice VII, indicating the hydrogen bond network's limited role at high pressures.

Conclusions:

  • Current TIP4P models require refinement for accurate thermal conductivity prediction in certain ice phases.
  • Model performance in predicting the equation of state correlates with thermal conductivity accuracy at high pressures.
  • The hydrogen bond network's role in thermal transport is minimal in high-pressure ice phases.