Computing the heat conductivity of fluids from density fluctuations

Cheng B, Frenkel D. 2020. Computing the heat conductivity of fluids from density fluctuations. Physical Review Letters. 125(13), 130602.

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Journal Article | Published | English

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Author
Cheng, BingqingISTA ; Frenkel, Daan
Abstract
Equilibrium molecular dynamics simulations, in combination with the Green-Kubo (GK) method, have been extensively used to compute the thermal conductivity of liquids. However, the GK method relies on an ambiguous definition of the microscopic heat flux, which depends on how one chooses to distribute energies over atoms. This ambiguity makes it problematic to employ the GK method for systems with nonpairwise interactions. In this work, we show that the hydrodynamic description of thermally driven density fluctuations can be used to obtain the thermal conductivity of a bulk fluid unambiguously, thereby bypassing the need to define the heat flux. We verify that, for a model fluid with only pairwise interactions, our method yields estimates of thermal conductivity consistent with the GK approach. We apply our approach to compute the thermal conductivity of a nonpairwise additive water model at supercritical conditions, and of a liquid hydrogen system described by a machine-learning interatomic potential, at 33 GPa and 2000 K.
Publishing Year
Date Published
2020-09-25
Journal Title
Physical Review Letters
Publisher
American Physical Society
Volume
125
Issue
13
Article Number
130602
ISSN
eISSN
IST-REx-ID

Cite this

Cheng B, Frenkel D. Computing the heat conductivity of fluids from density fluctuations. Physical Review Letters. 2020;125(13). doi:10.1103/physrevlett.125.130602
Cheng, B., & Frenkel, D. (2020). Computing the heat conductivity of fluids from density fluctuations. Physical Review Letters. American Physical Society. https://doi.org/10.1103/physrevlett.125.130602
Cheng, Bingqing, and Daan Frenkel. “Computing the Heat Conductivity of Fluids from Density Fluctuations.” Physical Review Letters. American Physical Society, 2020. https://doi.org/10.1103/physrevlett.125.130602.
B. Cheng and D. Frenkel, “Computing the heat conductivity of fluids from density fluctuations,” Physical Review Letters, vol. 125, no. 13. American Physical Society, 2020.
Cheng B, Frenkel D. 2020. Computing the heat conductivity of fluids from density fluctuations. Physical Review Letters. 125(13), 130602.
Cheng, Bingqing, and Daan Frenkel. “Computing the Heat Conductivity of Fluids from Density Fluctuations.” Physical Review Letters, vol. 125, no. 13, 130602, American Physical Society, 2020, doi:10.1103/physrevlett.125.130602.
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PMID: 33034481
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arXiv 2005.07562

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