Rx‐COSMO‐CAMPD: Enhancing Reactions by Integrated Computer‐Aided Design of Solvents and Processes based on Quantum Chemistry

Abstract

Solvents strongly affect reaction‐based chemical processes. Process design, therefore, needs to integrate solvent design. For this purpose, the integrated computer‐aided molecular and process design (CAMPD) method Rx‐COSMO‐CAMPD is proposed. It employs a hybrid optimization scheme combining a genetic algorithm to explore the molecular design space with gradient‐based optimization of the process. To overcome limitations of molecular design based on group‐contribution methods, reaction kinetics and thermodynamic properties are predicted using advanced quantum‐chemical methods. Rx‐COSMO‐CAMPD is demonstrated in a case study of a carbamate‐cleavage process where promising solvents are designed efficiently. The results show that the integrated solvent and process design with Rx‐COSMO‐CAMPD outperforms computer‐aided molecular design without process optimization in the identification of solvents that enable optimal process performance.