Computer-aided solvent selection and design for efficient chemical processes

The chemical industry makes extensive use of solvents, especially for chemical reactions and separations. When considering the large number of existing solvents and the necessity for finding new and alternative ones, systematic methods for the optimal selection and molecular design of solvents become significant for efficient and sustainable chemical manufacturing. During the past decade, a substantial number of contributions have been made in this area. This article summarizes property models for predicting solvent effects and introduces theoretical methods for solvent selection and design. Recent developments in computer-aided solvent selection/design for four selected application areas including reaction rate acceleration, carbon capture, extractive desulfurization, and homogeneous catalyst recovery are briefly reviewed. To conclude, several remaining challenges and possible future directions are discussed.