Molecular Dynamics Simulation of the Soret Effect on Two Binary Liquid Solutions with Equimolar n-Alkane Mixtures.

Abstract

Molecular dynamics is employed to simulate the Soret effect on two binary liquid solutions with equimolar mixtures: normal pentane (n-pentane, nC-5) and normal heptane (n-heptane, nC-7) molecules plus normal decane (n-decane, nC-10) and normal pentane molecules. Moreover, two coarse-grained force field (the CG-FF) potentials, which may depict inter-/intramolecular interactions fairly well among n-alkane molecules, are developed to fulfill such investigations. In addition, thermal diffusion for the mass fraction of each of these n-alkane molecules is simulated under an effect of a weak thermal gradient (temperature difference) exerting on solution systems from their hot to cold boundary sides. Finally, quantities of the Soret coefficient (SC) for two binary solutions are calculated by means of the developed CG-FF potentials, so as to improve the calculation rationality. As a result, first, it is found that molecules with light molar masses will migrate toward the hot boundary side, while those with heavy molar masses will migrate toward the cold boundary one ; second, the SC quantities indicate that they match relevant experimental determinations fairly well, i.e., trends of these SC quantities show inverse proportionality to the thermal gradient on the systems.