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

Abstract

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