Solvents are widely used in chemical industries, especially in various separation processes. As traditional trial-and-error solvent selection is time-consuming and expensive, model-based methods for solvent selection/design become important for efficient and sustainable chemical manufacturing. A lot of contributions have been made in this area in the past few decades. This article first reviews the prediction methods for solvent properties, including single molecular properties and mixture properties. Then, the solution strategies of solvent design problems are summarized, including generate-and-test, deterministic optimization, and stochastic optimization methods. Next, latest progresses of computer-aided solvent-process design in separation processes including liquid–liquid extraction, extractive distillation, gas absorption, and crystallization are reviewed. Finally, several remaining challenges and possible future directions for solvent design in separation processes are pointed out.

溶剂广泛应用于化工行业，尤其​​是在各种分离过程中。由于传统的反复试验溶剂选择既耗时又昂贵，基于模型的溶剂选择/设计方法对于高效和可持续的化学制造变得重要。在过去的几十年里，在这方面做出了很多贡献。本文首先回顾了溶剂性质的预测方法，包括单分子性质和混合物性质。然后，总结了溶剂设计问题的求解策略，包括生成和测试、确定性优化和随机优化方法。其次，计算机辅助溶剂工艺设计在液液萃取、萃取精馏、气体吸收、和结晶进行审查。最后，指出了分离过程中溶剂设计的几个剩余挑战和未来可能的方向。