Computer-aided molecular design of solvents for chemical separation processes

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.