Atomistic simulations of the thermal conductivity of liquids

2020/05/11 by Marcello Puligheddu, Giulia Galli · 1 citation
Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #Computer science #Conductivity #Formalism (music) #Function (biology) #High-pressure geophysics and materials #Liquid water #Materials science #Mechanics #Molecular dynamics #Non-equilibrium thermodynamics #Physics #Quantum mechanics #Quantum, superfluid, helium dynamics #Statistical physics #Thermal #Thermal conduction #Thermal conductivity #Thermal properties of materials #Thermodynamics #Transient (computer programming)

paper · doi:10.1103/physrevmaterials.4.053801

openalex publication_date 2020/05/11 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/15

Abstract

We present a method based on sinusoidal approach to equilibrium molecular dynamics (SAEMD) to compute the thermal conductivity of liquids. Similar to nonequilibrium molecular dynamics, and unlike equilibrium simulations based on the Green-Kubo formalism, the method only requires the calculation of forces and total energies. The evaluation of heat fluxes and energy densities is not necessary, thus offering the promise of efficiently implementing first principles simulations based on density functional theory or deep molecular dynamics. Our approach is a generalization of SAEMD for solids, where the thermal conductivity is computed in the steady state, instead of a transient regime, thus properly taking into account diffusive terms in the heat equation. We present results for liquid water at ambient conditions and under pressure and discuss simulation requirements to obtain converged values of the thermal conductivity as a function of size and simulation time.

Citations

• Flexible simple point-charge water model with improved liquid-state properties
• Generalized Gradient Approximation Made Simple
• Comparison of atomic-level simulation methods for computing thermal conductivity
• Standard Reference Data for the Thermal Conductivity of Water
• Statistical-Mechanical Theory of Irreversible Processes. I. General Theory and Simple Applications to Magnetic and Conduction Problems
• The missing term in effective pair potentials
• Ab initio Green-Kubo Approach for the Thermal Conductivity of Solids

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• Thermal conductivity and resistivity [wikipedia]

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