Conference paper
Towards a Rational, Quantum-Chemistry-Based Selection and Screening of Green Solvents for Liquid-Liquid Phase Transfer Catalysis
KT Consortium, Department of Chemical and Biochemical Engineering, Technical University of Denmark1
PROSYS - Process and Systems Engineering Centre, Department of Chemical and Biochemical Engineering, Technical University of Denmark2
Department of Chemical and Biochemical Engineering, Technical University of Denmark3
CHEC Research Centre, Department of Chemical and Biochemical Engineering, Technical University of Denmark4
CAS - Institute of Process Engineering5
Coupling of reaction and extraction, along with the ability to significantly increase reaction yields at milder conditions, makes liquid-liquid phase transfer catalysis an attractive intensified solution for many industrially important processes. Although there has been some work in terms of mechanistic modeling, solvent selection for such processes has remained a largely untouched topic by academia and industry.
This work provides a path towards a systematic solvent screening or design framework by providing a quantum-chemistry-based evaluation method to find suitable green solvents for toluene in the process of hydrogen sulfide valorization from natural gas. From a pool of eight candidate alternatives, three are chosen to be suitable substitutes for toluene based on technical, economic, and environmental measures.
Language: | English |
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Publisher: | Elsevier |
Year: | 2021 |
Pages: | 1593-1598 |
Proceedings: | 31<sup>st</sup> European Symposium on Computer Aided Process Engineering |
Series: | Computer Aided Chemical Engineering |
ISSN: | 15707946 |
Types: | Conference paper |
DOI: | 10.1016/B978-0-323-88506-5.50246-1 |
ORCIDs: | Pudi, Abhimanyu , Karcz, Adam P. , Mansouri, Seyed Soheil and Andersson, Martin P. |