Imperial College London
Portrait Picture

Professor Fernando Bresme

Faculty of Natural Sciences, Department of Chemistry

Professor of Chemical Physics
 
 
 
//

Contact

 

+44 (0)20 7594 5886f.bresme Website

 
 
//

Assistant

 

Miss Ravinder Dhaliwal +44 (0)20 7594 5717

 
//

Location

 

207CMolecular Sciences Research HubWhite City Campus

//

Summary

 

Publications

Citation

BibTex format

@article{Olarte-Plata:2022:10.1063/5.0090983,
author = {Olarte-Plata, JD and Bresme, F},
doi = {10.1063/5.0090983},
journal = {Journal of Chemical Physics},
pages = {204701--204701},
title = {Thermal conductance of the water-gold interface: the impact of the treatment of surface polarization in non-equilibrium molecular simulations.},
url = {http://dx.doi.org/10.1063/5.0090983},
volume = {156},
year = {2022}
}
Download

RIS format (EndNote, RefMan)

TY  - JOUR
AB  - 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.
AU  - Olarte-Plata,JD
AU  - Bresme,F
DO  - 10.1063/5.0090983
EP  - 204701
PY  - 2022///
SN  - 0021-9606
SP  - 204701
TI  - Thermal conductance of the water-gold interface: the impact of the treatment of surface polarization in non-equilibrium molecular simulations.
T2  - Journal of Chemical Physics
UR  - http://dx.doi.org/10.1063/5.0090983
UR  - https://www.ncbi.nlm.nih.gov/pubmed/35649827
UR  - https://aip.scitation.org/doi/10.1063/5.0090983
UR  - http://hdl.handle.net/10044/1/97551
VL  - 156
ER  -
Download