Journal Article

FZJ-2021-00521

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Rx‐COSMO‐CAMPD: Enhancing Reactions by Integrated Computer‐Aided Design of Solvents and Processes based on Quantum Chemistry

Gertig, C.RWTH* ; Fleitmann, L.RWTH* ; Schilling, J.RWTH* ; Leonhard, K.RWTH* ; Bardow, A. (Corresponding author)FZJ*RWTH*

2020
Wiley-VCH Verl. Weinheim

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Please use a persistent id in citations: http://hdl.handle.net/2128/26858  doi:10.1002/cite.202000112

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.

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Contributing Institute(s):

1. Modellierung von Energiesystemen (IEK-10)

Research Program(s):

1. 899 - ohne Topic (POF3-899) (POF3-899)

Appears in the scientific report 2020

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Database coverage:
; ; ; Clarivate Analytics Master Journal List ; Current Contents - Engineering, Computing and Technology ; DEAL Wiley ; Ebsco Academic Search ; Essential Science Indicators ; IF < 5 ; JCR ; Nationallizenz ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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