Prediction of transport diffusion coefficients of multicomponent mixtures in the liquid state

发展了一种基于分子模拟的方法来预测多组分液体混合物的输运扩散系数。这种方法应导致准确和可靠的预测麦克斯韦-斯特凡扩散系数，热力学因素，因此，菲克扩散系数。将考虑真实的流体的三元和四元液体混合物，包括氢键成分。菲克和麦克斯韦-斯特凡运输扩散系数将预测范围广泛的热力学条件下，并与现有的实验数据进行比较。将在扩展数据集的基础上评估文献中的经典预测方法。也将研究液-液双节点曲线附近的异常。此外，将进行基于Lennard-Jones模型系统的系统研究。从分析中，它有望获得新的见解之间的关系，不同的扩散系数，热力学条件和液体多组分混合物的分子间相互作用。

A molecular simulation based methodology to predict transport diffusion coefficients of multicomponent liquid mixtures will be developed. This methodology should lead to accurate and trustworthy predictions of the Maxwell-Stefan diffusion coefficient, the thermodynamic factor and, hence, of the Fick diffusion coefficient. Ternary and quaternary liquid mixtures of real fluids, including hydrogen-bonding components, will be considered. Fick and Maxwell-Stefan transport diffusion coefficients will be predicted for a broad range of thermodynamic conditions and compared with the available experimental data. Classical predictive methods from the literature will be assessed on the basis of extended data sets. The anomalies in the proximity of the liquid-liquid binodal curve will also be investigated. Furthermore, a systematic study of Lennard-Jones based model systems will be performed. From the analysis, it is expected to obtain new insights into the relationships between the different diffusion coefficients, the thermodynamic conditions and the molecular interactions of liquid multicomponent mixtures.