Artola Pierre-Arnaud, Rousseau Bernard
Laboratoire de Chimie-Physique, Université de Paris-Sud, Orsay, France.
Laboratoire de Chimie-Physique, CNRS Université de Paris-Sud, Orsay, France.
J Chem Phys. 2015 Nov 7;143(17):174503. doi: 10.1063/1.4934634.
In this paper, we study the Soret effect in ternary fluid mixtures of isotopic argon like atoms. Soret coefficients have been computed using non-equilibrium molecular dynamics and a theoretical approach based on our extended Prigogine model (with mass effect) and generalized to mixtures with any number of components. As is well known for binary mixture studies, the heaviest component always accumulates on the cold side whereas the lightest species accumulate on the hot side. An interesting behavior is observed for the species with the intermediate mass: it can accumulate on both sides, depending on composition and mass ratios. A simple picture can be given to understand this change of sign: the intermediate mass species can be seen as evolving in an equivalent fluid whose species mass varies with composition. An excellent prediction of all simulated data has been obtained using our model including the change of sign of the Soret coefficient for species with intermediate mass.
在本文中，我们研究了类同位素氩原子的三元流体混合物中的索雷特效应。索雷特系数已通过非平衡分子动力学以及基于我们扩展的普里戈金模型（考虑质量效应）并推广到任意数量组分混合物的理论方法进行了计算。正如二元混合物研究中所熟知的那样，最重的组分总是在冷侧积累，而最轻的物种在热侧积累。对于中等质量的物种观察到一种有趣的行为：它可以在两侧积累，这取决于组成和质量比。可以给出一个简单的图景来理解这种符号变化：中等质量的物种可以被视为在一种等效流体中演化，该流体的物种质量随组成而变化。使用我们的模型对所有模拟数据都获得了出色的预测，包括中等质量物种索雷特系数的符号变化。
