Abstract
AbstractThis review paper presents an optimization technology for the computer‐aided molecular design of environmentally friendly solvents. The approach combines a stochastic optimization method and group contribution methods (GC‐methods) to design solvents with desirable physicochemical and environmental properties. A simulated annealing algorithm is used to investigate feasible molecular structures. The main objective method is adopted to balance the multi‐objective functions. One property is chosen as the main objective function, while the other properties are considered as constraints, and thus, the multi‐objective problem is transformed into a single objective one. The optimal solution is a set of molecules satisfying the formulated target. The properties of each molecule are evaluated through GC‐methods, including pure component properties, mixture properties and environmentally properties. Finally, the proposed methodology is illustrated with several examples of industrial separations.
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