University of Groningen
Computer-aided Ionic Liquids Design for Separation Processes Peng, Daili
DOI:
10.33612/diss.168550903
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Publication date: 2021
Link to publication in University of Groningen/UMCG research database
Citation for published version (APA):
Peng, D. (2021). Computer-aided Ionic Liquids Design for Separation Processes. University of Groningen. https://doi.org/10.33612/diss.168550903
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Computer-aided Ionic Liquids Design for
Separation Processes
The work described in this thesis was conducted at the Department of Chemical Engineering, Engineering and Technology Institute Groningen (ENTEG), University of Groningen, the Netherlands.
This research is financially supported by China Scholarship Council (CSC).
Cover design: Qingqing Cai and Daili Peng Print: www.ridderprint.nl
Computer-aided Ionic Liquids
Design for Separation Processes
PhD thesis
to obtain the degree of PhD at the University of Groningen
on the authority of the
Rector Magnificus Prof. C. Wijmenga and in accordance with
the decision by the College of Deans. This thesis will be defended in public on
Monday 17 May 2021 at 12:45 hours
by
Daili Peng
born on 7 May 1991 in Hubei, China
Supervisors Prof. F. Picchioni Prof. H.J. Heeres Assessment committee Prof. J. Yue Prof. P.P. Pescarmona Prof. M.N. Kobrak
Dedicated to my beloved family. 谨以此书献给我挚爱的家人
Table of Contents
Introduction ... 1
1. Ionic liquids ... 2
2. Computer-aided ionic liquids design ... 5
3. Thermodynamic models ... 8
4. Physical properties and toxicity ... 22
5. Solving the CAILD problem ... 29
6. Aim and scope of this work ... 32
Abbreviations ... 34
References ... 36
Prediction of toxicity of Ionic Liquids based on GC-COSMO method ... 45
Abstract ... 45
1. Introduction ... 46
2. Methodology ... 48
3. Results and discussion ... 57
4. Conclusion ... 68
Supporting Information ... 69
References ... 71
Computer-aided ionic liquids design and experimental validation for benzene-cyclohexane separation ... 75
Abstract ... 75
1. Introduction ... 76
2. CAILD ... 79
3. Experimental ... 85
4. Results and discussions ... 87
5. Conclusions ... 94
Nomenclature ... 95
Supporting Information ... 96
References ... 99
Biogas upgrading — computer-aided ionic liquid absorbent design and process evaluation ... 103
Abstract ... 103
1. Introduction ... 104
2. Methodology ... 107
3. Results and discussions ... 115
4. Conclusion ... 124
Nomenclature ... 125
A hierarchical hybrid method for screening ionic liquid solvents for extractions
exemplified by the extractive desulfurization process ... 133
Abstract ... 133
1. Introduction ... 134
2. Method details ... 137
3. Case study for extractive desulfurization ... 142
4. Conclusions ... 154 Nomenclature ... 155 Supporting Information ... 157 References ... 161 Summary ... 177 Samenvatting ... 180 List of publications ... 184 Acknowledgement ... 185
