This title appears in the Scientific Report :
2020
Please use the identifier:
http://dx.doi.org/10.1016/B978-0-12-818634-3.50070-9 in citations.
Integrated Design of Solvents and Processes based on Reaction Kinetics from Quantum Chemical Prediction Methods
Integrated Design of Solvents and Processes based on Reaction Kinetics from Quantum Chemical Prediction Methods
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 gen...
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Personal Name(s): | Gertig, Christoph |
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Leonhard, Kai / Bardow, André (Corresponding author) | |
Contributing Institute: |
Modellierung von Energiesystemen; IEK-10 |
Imprint: |
Amsterdam [u.a.]
Elsevier
2019
|
Physical Description: |
415 - 420 |
DOI: |
10.1016/B978-0-12-818634-3.50070-9 |
Conference: | 29th European Symposium on Computer Aided Process Engineering, Eindhoven (The Netherlands), 2019-06-16 - 2019-06-19 |
Document Type: |
Contribution to a book Contribution to a conference proceedings |
Research Program: |
Addenda |
Series Title: |
Computer Aided Chemical Engineering
46 |
Publikationsportal JuSER |
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. |