Integrated Computer-Aided Molecular and Process Design: Green Solvents for the Hydroformylation of Long-Chain Olefines

Abstract Integrated design of green solvents using an optimization-based hierarchical approach is investigated using a new method for an efficent solvent-design space reduction. Group-contribution methods for predicting solvent properties are used to identify additional viable solvent candidates in a neighborhood of solvents obtained by database screening. This neighborhood is quantified by introducing σ -moment domains, which rapidly and effectively reduces the molecular search-space. σ -moments are fingerprints of molecules based on quantum chemical calculations using the COSMO theory. To avoid suboptimal local minima during the process optimizations, a multistart approach is used. The methodology allows to identify solvent molecules that are optimal on a process wide level, and was successfully applied to the hydroformylation of olefines in a thermomorphic multiphase system including the recycling of a homogeneously dissolved catalyst.