Enabling the direct solution of challenging computer-aided molecular and process design problems: chemical absorption of carbon dioxide
File(s)
Published version
Author(s)
Lee, Ye Seol
Galindo, Amparo
Jackson, George
Adjiman, Claire S
Type
Journal Article
Abstract
The search for improved CO₂ capture solvents can be accelerated by deploying computer-aided molecular and process design (CAMPD) techniques to explore large molecular and process domains systematically. However, the direct solution of the integrated molecular-process design problem is very challenging as nonlinear interactions between physical properties and process performance render a large proportion of the search space infeasible. We develop a methodology that enables the direct and reliable solution of CAMPD for absorption–desorption processes, using the state-of-the-art SAFT-γ Mie group contribution approach to predict phase and chemical equilibria. We develop new feasibility tests and show them to be highly efficient at reducing the search space, integrating them in an outer-approximation algorithm. The framework is applied to design an aqueous solvent and CO₂ chemical absorption–desorption process, with 150 CAMPD instances across three case studies solved successfully. The optimal solvents are more promising than those obtained with sequential molecular design approaches.
Date Issued
2023-06
Date Acceptance
2023-02-23
Citation
Computers and Chemical Engineering, 2023, 174, pp.1-24
ISSN
0098-1354
Publisher
Elsevier
Start Page
1
End Page
24
Journal / Book Title
Computers and Chemical Engineering
Volume
174
Copyright Statement
© 2023 The Author(s). Published by Elsevier Ltd. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
License URL
Identifier
https://www.sciencedirect.com/science/article/pii/S009813542300073X
Publication Status
Published
Article Number
108204
Date Publish Online
2023-02-26