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The effect of the temperature gradient on the Soret coefficient in n-pentane/n-decane (n-C 5 /n-C 10 ) mixtures was investigated using non-equilibrium molecular dynamics (NEMD) with the heat exchange (eHEX) algorithm. n-Pentane/n-decane mixtures with three different compositions (0.25, 0.5, and 0.75 mole fractions, respectively) and the TraPPE-UA force field were used in computing the Soret coefficient (S    T{S_{T}}   ) at 300 K and 1 atm. Added/removed heat quantities (Δ Q ) of 0.002, 0.004, 0.006, 0.008, and 0.01 kcal/mol were employed in eHEX processes in order to study the effect of different thermal gradients on the Soret coefficient. Moreover, a phenomenological description was applied to discuss the mechanism of this effect. Present results show that the Soret coefficient values firstly fluctuate violently and then become increasingly stable with increasing Δ Q  (especially in the mixture with a mole fraction of 0.75), which means that Δ Q  has a smaller effect on the Soret coefficient when the temperature gradient is higher than a certain thermal gradient. Thus, a high temperature gradient is recommended for calculating the Soret coefficient under the conditions that a linear response and constant phase are ensured in the system. In addition, the simulated Soret coefficient obtained at the highest Δ Q  within three different compositions is in great agreement with experimental data.

journal of non-equilibrium thermodynamics

A Theoretical Study of the Temperature Gradient Effect on the Soret Coefficient in n-Pentane/n-Decane Mixtures Using Non-Equilibrium Molecular Dynamics