TY  - CONF
AU  - Gertig, Christoph
AU  - Leonhard, Kai
AU  - Bardow, André
TI  - Integrated Design of Solvents and Processes based on Reaction Kinetics from Quantum Chemical Prediction Methods
VL  - 46
CY  - Amsterdam [u.a.]
PB  - Elsevier
M1  - FZJ-2020-02340
T2  - Computer Aided Chemical Engineering
SP  - 415 - 420
PY  - 2019
AB  - The choice of the employed solvent often strongly influences the performance of chemical processes. To obtain optimal process designs, we propose a method for the integrated in silico design of solvents and reaction-based processes. The search space of possible solvent molecules is explored by a genetic optimization algorithm which is directly linked to gradient-based process optimization. Thereby, the process performance of the designed solventis evaluated. While most approaches for such integrated design problems are based on group contribution methods and limited to equilibrium properties, we here propose a quantum mechanics-based approach to capture reaction kinetics. The integrated design method is successfully applied to the design of solvent and process for a carbamate cleavage reaction. The presented method allows for efficient design of a large number of promising solvents within the integrated reaction solvent and process design.
T2  - 29th European Symposium on Computer Aided Process Engineering
CY  - 16 Jun 2019 - 19 Jun 2019, Eindhoven (The Netherlands)
Y2  - 16 Jun 2019 - 19 Jun 2019
M2  - Eindhoven, The Netherlands
LB  - PUB:(DE-HGF)8 ; PUB:(DE-HGF)7
UR  - <Go to ISI:>//WOS:000495447200070
DO  - DOI:10.1016/B978-0-12-818634-3.50070-9
UR  - https://juser.fz-juelich.de/record/877625
ER  -