Atomistic simulations of the thermal conductivity of liquids

Puligheddu, Marcello; Galli, Giulia

doi:10.1103/PhysRevMaterials.4.053801

Atomistic simulations of the thermal conductivity of liquids

Journal Article · Mon May 11 00:00:00 EDT 2020 · Physical Review Materials

DOI:https://doi.org/10.1103/PhysRevMaterials.4.053801· OSTI ID:1631591

Puligheddu, Marcello ^[1]; Galli, Giulia ^[2]

Univ. of Illinois, Chicago, IL (United States)
Univ. of Illinois, Chicago, IL (United States); Argonne National Lab. (ANL), Argonne, IL (United States). Materials Science Division; Univ. of Chicago, IL (United States)

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.

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1631591

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 5 Vol. 4; ISSN PRMHAR; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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