From Molecules to Heat‐Integrated Processes: Computer‐Aided Design of Solvents and Processes Using Quantum Chemistry
Abstract: Solvents are key to many chemical and energy conversion processes. Solvents should be selected as part of process design, optimizing a process‐level objective to account for the interactions between molecular properties and process performance. In this paper, we integrate the computer‐aided molecular design of solvents with the design of heat‐integrated processes for minimum utility demand. The process flowsheet is represented by thermodynamically accurate shortcut process models, encompassing the most common unit operations: extraction, distillation, absorption, and multiphase reaction. For each candidate solvent, we optimize the process considering heat integration and design solvents based on their process performance. All thermodynamic properties are predicted using quantum chemistry. The method is applied to two case studies: extraction‐distillation and integrated carbon capture and utilization. In both studies, designed solvents improve process performance compared to literature benchmarks, where simpler heuristics lead to suboptimal choices. Thus, the results highlight the importance of integrating molecular and process design to achieve maximum process performance.
- Location
-
Deutsche Nationalbibliothek Frankfurt am Main
- Extent
-
Online-Ressource
- Language
-
Englisch
- Bibliographic citation
-
From Molecules to Heat‐Integrated Processes: Computer‐Aided Design of Solvents and Processes Using Quantum Chemistry ; day:30 ; month:11 ; year:2022 ; extent:14
Chemie - Ingenieur - Technik ; (30.11.2022) (gesamt 14)
- Creator
- DOI
-
10.1002/cite.202200098
- URN
-
urn:nbn:de:101:1-2022120114050237647901
- Rights
-
Open Access; Der Zugriff auf das Objekt ist unbeschränkt möglich.
- Last update
-
15.08.2025, 7:29 AM CEST
Data provider
This object is provided by:
Deutsche Nationalbibliothek. If you have any questions about the object, please contact the data provider.
Deutsche Nationalbibliothek. If you have any questions about the object, please contact the data provider.
Associated
- Fleitmann, Lorenz
- Gertig, Christoph
- Scheffczyk, Jan
- Schilling, Johannes
- Leonhard, Kai
- Bardow, André
Other Objects (12)
Rx‐COSMO‐CAMPD: Enhancing Reactions by Integrated Computer‐Aided Design of Solvents and Processes based on Quantum Chemistry
From Molecules to Heat-Integrated Processes : Computer-Aided Design of Solvents and Processes Using Quantum Chemistry
Integrating superstructure-based design of molecules, processes, and flowsheets
Integrated thermo-economic design of processes and molecules using PC-SAFT
The Thermo‐Economic Potential of ORC‐Based Pumped‐Thermal Electricity Storage: Insights from the Integrated Design of Processes and Working Fluids
The Thermo-Economic Potential of ORC-Based Pumped-Thermal Electricity Storage : Insights from the Integrated Design of Processes and Working Fluids
Integrated design of ORC process and working fluid using process flowsheeting software and PC-SAFT
Integrating working fluid design into the thermo-economic design of ORC processes using PC-SAFT
1-stage CoMT-CAMD: An approach for integrated design of ORC process and working fluid using PC-SAFT
Beyond Temperature Glide: The Compressor is Key to Realizing Benefits of Zeotropic Mixtures in Heat Pumps
Architektur und Plastik
Präoperativer Status und kurzfristiger postoperativer Verlauf nach OPCAB-Operation bei Patienten eines herzchirurgischen Zentrums und Interpretation von postoperativer Mortalität und Apoplexrate in Relation zur präoperativen Morbidität anhand observed expected ratios
Rx‐COSMO‐CAMPD: Enhancing Reactions by Integrated Computer‐Aided Design of Solvents and Processes based on Quantum Chemistry
From Molecules to Heat-Integrated Processes : Computer-Aided Design of Solvents and Processes Using Quantum Chemistry
Integrating superstructure-based design of molecules, processes, and flowsheets
Integrated thermo-economic design of processes and molecules using PC-SAFT
The Thermo‐Economic Potential of ORC‐Based Pumped‐Thermal Electricity Storage: Insights from the Integrated Design of Processes and Working Fluids
The Thermo-Economic Potential of ORC-Based Pumped-Thermal Electricity Storage : Insights from the Integrated Design of Processes and Working Fluids
Integrated design of ORC process and working fluid using process flowsheeting software and PC-SAFT
Integrating working fluid design into the thermo-economic design of ORC processes using PC-SAFT
1-stage CoMT-CAMD: An approach for integrated design of ORC process and working fluid using PC-SAFT
Beyond Temperature Glide: The Compressor is Key to Realizing Benefits of Zeotropic Mixtures in Heat Pumps
Architektur und Plastik
Präoperativer Status und kurzfristiger postoperativer Verlauf nach OPCAB-Operation bei Patienten eines herzchirurgischen Zentrums und Interpretation von postoperativer Mortalität und Apoplexrate in Relation zur präoperativen Morbidität anhand observed expected ratios
Rx‐COSMO‐CAMPD: Enhancing Reactions by Integrated Computer‐Aided Design of Solvents and Processes based on Quantum Chemistry
From Molecules to Heat-Integrated Processes : Computer-Aided Design of Solvents and Processes Using Quantum Chemistry
Integrating superstructure-based design of molecules, processes, and flowsheets
Integrated thermo-economic design of processes and molecules using PC-SAFT
The Thermo‐Economic Potential of ORC‐Based Pumped‐Thermal Electricity Storage: Insights from the Integrated Design of Processes and Working Fluids
The Thermo-Economic Potential of ORC-Based Pumped-Thermal Electricity Storage : Insights from the Integrated Design of Processes and Working Fluids
Integrated design of ORC process and working fluid using process flowsheeting software and PC-SAFT
Integrating working fluid design into the thermo-economic design of ORC processes using PC-SAFT
1-stage CoMT-CAMD: An approach for integrated design of ORC process and working fluid using PC-SAFT
Beyond Temperature Glide: The Compressor is Key to Realizing Benefits of Zeotropic Mixtures in Heat Pumps
Architektur und Plastik