This paper highlights current paradigms and open challenges in modelling of solvent extraction. Within the multi-scale approach, complex phenomena which occur in solvent systems can be rationalized at different length scales. Strengths and drawbacks of quantum and classical simulations, as well as mesoscopic modelling, are presented. In the multi-scale modelling, the definition of standard states is of paramount importance since it dictates the amount of collective effect included within calculations. Mesoscopic modelling of transfer and aggregation free energies can be used to successfully predict properties of extraction systems at phenomenological scale and to assist chemical engineering of separation industry.

本文重点介绍了溶剂萃取建模中的当前范例和未解决的挑战。在多尺度方法中，可以以不同的长度尺度合理化溶剂系统中发生的复杂现象。介绍了量子和经典模拟以及介观建模的优缺点。在多尺度建模中，标准状态的定义至关重要，因为它决定了计算中包括的集体效应的数量。转移和聚集自由能的介观模型可用于在现象学规模上成功预测萃取系统的性质，并协助分离工业的化学工程。