Theoretical prediction of thermal polarisation

Abstract

We present a mean-field theory to explain the thermo-orientation effect in an off-centre Stockmayer fluid. This effect is the underlying cause of thermally induced polarisation and thermally induced monopoles, which have recently been predicted theoretically. Unlike previous theories that are based either on phenomenological equations or on scaling arguments, our approach does not require any fitting parameters. Given an equation of state and assuming local equilibrium, we construct an effective Hamiltonian for the computation of local Boltzmann averages. This simple theoretical treatment predicts molecular orientations that are in very good agreement with simulation results for the range of dipole strengths investigated. By decomposing the overall alignment into contributions from the temperature and density gradients, we shed further light on how the non-equilibrium result arises from the competition between the two gradients.

References in corpus (7)

• Transport in Charged Colloids Driven by Thermoelectricity
• An enhanced version of the heat exchange algorithm with excellent energy conservation properties
• Molecular Simulation of Thermo-osmotic slip
• Thermocharge of a hot spot in an electrolyte solution
• Non-equilibrium simulations of thermally induced electric fields in water
• Numerical Evidence for Thermally Induced Monopoles
• Microscopic mechanism of thermomolecular orientation and polarization

Cited by in corpus (2)

• Antisymmetric Thermopolarization by Electric Toroidicity
• Microscopic analysis of thermo-orientation in systems of off-centre Lennard-Jones particles