Computer Aided Molecular Design of Green Solvents for the Hydroformylation of Long-Chain Olefines

摘要

A hydroformylation process of long-chain olefines is investigated.In an attempt to replace an established,toxic solvent used in this process,a computer aided molecular design approach based on group contribution methods is used to predict the solvent properties,as well as the liquid-1iquid equilibrium of the mixture and environment,health and safety(EHS)criteria.Generating chemically feasible solvent candidates with the desired properties requires the solution of combinatorially complex mixed-integer nonlinear programs.First results of the approach are presented and discussed.