Journal
CHEMIE INGENIEUR TECHNIK
Volume 92, Issue 10, Pages 1489-1500Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cite.202000112
Keywords
Computational chemistry; Computer-aided molecular design; Kinetics; Process design; Solvent selection
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Funding
- German Federal Ministry of Education and Research [03EK30442C]
- Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany's Excellence Strategy - Cluster of Excellence 2186 The Fuel Science Center [390919832]
- RWTH Aachen University [rwth0284, rwth0478]
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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.
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