Contribution of internal degree of freedom of soft molecules to Soret effect

Abstract

We studied the Soret effect in binary dimer-monomer mixtures using non-equilibrium molecular dynamics simulations and investigated the pure contribution of the internal degree of freedom of flexible molecules to the Soret effect. We observed that the thermal diffusion factor tends to decrease and change its sign as the molecules become softer. We proposed two possible mechanisms of our observations: change of the molecule structures with the temperature, causing bulkier molecules to migrate to the hotter region; asymmetry of the restitution between rigid and flexible molecules, due to which flexible molecules show larger restitution when placed at the hotter region.