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Updated: Dec 14, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Heat and charge transport in H2O at ice-giant conditions from ab initio molecular dynamics simulations
Federico Grasselli1,2, Lars Stixrude3, Stefano Baroni4,5
1SISSA-Scuola Internazionale Superiore di Studi Avanzati, Trieste, Italy.
Abstract:
The impact of the inner structure and thermal history of planets on their observable features, such as luminosity or magnetic field, crucially depends on the poorly known heat and charge transport properties of their internal layers. The thermal and electric conductivities of different phases of water (liquid, solid, and super-ionic) occurring in the interior of ice giant planets, such as Uranus or Neptune, are evaluated from equilibrium ab initio molecular dynamics, leveraging recent progresses in the theory and data analysis of transport in extended systems. The implications of our findings on the evolution models of the ice giants are briefly discussed.
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