Polarization of ethanol under thermal fields

Area of Science:

• Thermodynamics
• Physical Chemistry
• Molecular Dynamics

Background:

• Thermal fields induce thermal polarization and electric fields in polar liquids.
• Coupling effects between heat and polarization fluxes are understudied in polar fluids.
• Previous research focused on water, leaving other polar fluids unexplored.

Purpose of the Study:

• Investigate thermal transport and polarization in liquid and supercritical ethanol.
• Analyze thermal conductivity and its relation to other thermophysical properties.
• Explore the microscopic origins of thermal polarization phenomena.

Main Methods:

• Non-equilibrium molecular dynamics simulations.
• Utilized the TraPPE force field for ethanol.
• Examined ethanol under various thermodynamic conditions.

Main Results:

• Demonstrated thermal gradients polarize liquid and supercritical ethanol.
• Observed a significant increase in thermal polarization near the critical point.
• Reported an inversion in the polarization field sign along the liquid-vapor saturation line.

Conclusions:

• Thermal polarization is significant in ethanol, with a notable sign inversion.
• The observed phenomena correlate with ethanol's liquid-vapor surface potential.
• Findings advance understanding of coupled heat and polarization transport in polar fluids.