10.3929/ETHZ-B-000441992
Gertig, Christoph
Fleitmann, Lorenz
Schilling, Johannes
Leonhard, Kai
Bardow, André
Rx‐COSMO‐CAMPD: Enhancing Reactions by Integrated Computer‐Aided Design of Solvents and Processes based on Quantum Chemistry
ETH Zurich
2020
Journal Article
Computational chemistry
Computer-aided molecular design
Kinetics
Process design
Solvent selection
2020-10
en
application/pdf
Creative Commons Attribution Non Commercial No Derivatives 4.0 International
info:eu-repo/semantics/openAccess
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.
Chemie Ingenieur Technik, 92 (10)
ISSN:0009-286X
ISSN:1522-2640