Polarization of ethanol under thermal fields
File(s)
Published version
Author(s)
Zhao, Guansen
Xiao, Yaxuan
Deshmukh, Angad
Chapman, Aidan
Bresme, Fernando
Type
Journal Article
Abstract
Thermal fields induce thermal polarization and the buildup of a stationary net electric field in polar liquids. While the thermal polarization effect in water has been studied before, the coupling effects between heat and polarization fluxes remain unexplored in most polar fluids. Here, we investigate thermal transport and thermal polarization in liquid and supercritical ethanol through non-equilibrium molecular dynamics simulations using the TraPPE force field. We discuss the thermal conductivity of ethanol under various thermodynamic conditions and its correlation with other thermophysical properties, such as isothermal compressibility and specific heat capacity. Furthermore, we demonstrate that thermal gradients polarize liquid and supercritical ethanol. We report an inversion in the sign of the polarization field along the liquid branch of the liquid-vapor saturation line and discuss the microscopic origin of this inversion. Near the critical point, the thermal polarization effect increases significantly, as observed in water. Finally, we show a correlation between the sign reversal of the thermal polarization and the minimum in the liquid-vapor surface potential of ethanol.
Date Issued
2025-07-21
Date Acceptance
2025-06-20
Citation
Journal of Chemical Physics, 2025, 163 (2)
ISSN
0021-9606
Publisher
American Institute of Physics
Start Page
024501
Journal / Book Title
Journal of Chemical Physics
Volume
163
Issue
2
Copyright Statement
© 2025 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
License URL
Identifier
https://www.ncbi.nlm.nih.gov/pubmed/40626479
PII: 3351843
Publication Status
Published
Coverage Spatial
United States
Article Number
024501
Date Publish Online
2025-07-08