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

T Oishi and Y Doi and Y Masubuchi and T Uneyama, MOLECULAR SIMULATION (2023).

DOI: 10.1080/08927022.2023.2268730

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 $L_1q$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 $L_1q$L1q, implying that the Soret coefficient is altered by the inter-particle interaction.

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