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  5. Thermal conductance of the water-gold interface: the impact of the treatment of surface polarization in non-equilibrium molecular simulations.
 
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Thermal conductance of the water-gold interface: the impact of the treatment of surface polarization in non-equilibrium molecular simulations.
File(s)
5.0090983.pdf (6.27 MB)
Published version
Author(s)
Olarte-Plata, Juan D
Bresme, Fernando
Type
Journal Article
Abstract
Interfacial thermal conductance (ITC) quantifies heat transport across material-fluid interfaces. It is a property of crucial importance to study heat transfer processes at both macro- and nanoscales. Therefore, it is essential to accurately model the specific interactions between solids and liquids. Here, we investigate the thermal conductance of gold-water interfaces using polarizable and non-polarizable models. Both models have been fitted to reproduce the interfacial tension of the gold-water interface, but they predict significantly different ITCs. We demonstrate that the treatment of polarization using Drude-like models, widely employed in molecular simulations, leads to a coupling of the solid and liquid vibrational modes that give rise to a significant overestimation of the ITCs. We analyze the dependence of the vibrational coupling with the mass of the Drude particle and propose a solution to the artificial enhancement of the ITC, preserving at the same time the polarization response of the solid. Based on our calculations, we estimate ITCs of 200 MW/(m2 K) for the water-gold interface. This magnitude is comparable to that reported recently for gold-water interfaces [279 ± 16 MW/(m2 K)] using atomic fluctuating charges to account for the polarization contribution.
Date Issued
2022-05-28
Date Acceptance
2022-05-23
Citation
Journal of Chemical Physics, 2022, 156 (20), pp.204701-204701
URI
http://hdl.handle.net/10044/1/97551
URL
https://aip.scitation.org/doi/10.1063/5.0090983
DOI
https://www.dx.doi.org/10.1063/5.0090983
ISSN
0021-9606
Publisher
American Institute of Physics
Start Page
204701
End Page
204701
Journal / Book Title
Journal of Chemical Physics
Volume
156
Issue
20
Copyright Statement
© 2022 Author(s).
License URL
http://creativecommons.org/licenses/by/4.0/
Sponsor
The Leverhulme Trust
Identifier
https://www.ncbi.nlm.nih.gov/pubmed/35649827
Grant Number
RPG-2018-384
Subjects
Chemical Physics
02 Physical Sciences
03 Chemical Sciences
09 Engineering
Publication Status
Published
Coverage Spatial
United States
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