A Combinatorial Approach for Generating Environmentally Benign Solvents and Separation Agents

A novel method based on the mixed-integer non-linear programming algorithm proposed herein resorts to complex multivariate methods. It estimates the mix-ture's properties by non-linear functions of atomic fragments and predicts the possible molecular structures of the desired solvents or separation agents. The algorithm systematically generates the collections of functional groups that can constitute structurally feasible molecules or compounds satisfying the constraints on the given properties. The applicability and ecacy of the method are demon-strated by designing selective agents for sustainable separation processes. 1