论文标题
在液体混合物中soret系数最小值的微观起源
On the microscopic origin of Soret coefficient minima in liquid mixtures
论文作者
论文摘要
温度梯度在称为热扩散的过程中诱导混合物中的质量分离，并通过SORET系数量化。直到最近，实验和仿真的结合为存在这种物理现象的存在提供了证据，直到最近，在水溶液的soret系数中存在最小值。但是，最小的物理起源，更重要的是它的一般性，例如在非水性液体混合物中，仍然是一个重大问题。我们报告了以Lennard-Jones混合物建模的非极性液体的液体混合物中的最小值，证明了这种现象的一般性。 SORET系数最小值起源于热力学因子中的最小值，因此表示非理想混合条件的最大化。我们根据混合物的原子配位结构来解释这种效果的微观起源。
Temperature gradients induce mass separation in mixtures in a process called thermodiffusion and quantified by the Soret coefficient. The existence of minima in the Soret coefficient of aqueous solutions was controversial until fairly recently, where a combination of experiments and simulations provided evidence for the existence of this physical phenomenon. However, the physical origin of the minima and more importantly its generality, e.g. in non-aqueous liquid mixtures, is still an outstanding question. We report the existence of a minimum in liquid mixtures of non-polar liquids modelled as Lennard-Jones mixtures, demonstrating the generality of this phenomenon. The Soret coefficient minimum originates from a coincident minimum in the thermodynamic factor, and hence denotes a maximimzation of non-ideality mixing conditions. We explain the microscopic origin of this effect in terms of the atomic coordination structure of the mixtures.
