Effects of attractive inter-particle interaction on cross-transport coefficient between mass and heat in binary fluids

TL;DR

This study investigates how attractive inter-particle interactions influence the cross-transport coefficient in binary fluids, revealing that potential interactions significantly affect the Soret effect through molecular dynamics simulations.

Contribution

It demonstrates the impact of inter-particle interaction strength on the cross-transport coefficient in binary Lennard-Jones fluids, highlighting the dominant role of potential contributions.

Findings

Cross-transport coefficient depends strongly on cut-off length.

Potential flux contributions dominate the cross-transport coefficient.

Inter-particle interactions alter the Soret coefficient.

Abstract

In some binary fluids, mass transport is observed under a temperature gradient. This phenomenon is called the Soret effect. In this study, we discuss the influence of inter-particle interaction. We considered equimolar binary Lennard-Jones fluids with a mass contrast, whereas the interaction was common for all the particle pairs with various cut-off lengths. We performed molecular dynamics simulations of such fluids under equilibrium to obtain the cross-transport coefficients L1q between the fluxes of mass and heat. The simulation revealed that this quantity strongly depends on the cut-off length. Further, we decomposed the heat flux into kinetic and potential contributions and calculated the cross-correlations between decomposed fluxes and the mass flux. The result indicates that the potential contribution dominates L1q, implying that the Soret coefficient is altered by the inter-particle interaction.