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

将发展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。这种方法应该能够准确和可信地预测麦克斯韦-斯特凡扩散系数、热力学系数，从而预测Fick扩散系数。将考虑实际流体的三元和四元液体混合物，包括氢键成分。Fick和Maxwell-Stefan输运扩散系数将在广泛的热力学条件下进行预测，并与现有的实验数据进行比较。文献中的经典预测方法将在扩展数据集的基础上进行评估。还将研究液-液二点曲线附近的异常情况。此外，还将对基于Lennard-Jones的模型系统进行系统研究。通过分析可望对不同的扩散系数、热力学条件和液体多组分混合物的分子相互作用之间的关系有新的认识。

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.