Imperial College London
Portrait Picture

George JACKSON BSc DPhil FRSC FRS

Faculty of Engineering, Department of Chemical Engineering

Professor of Chemical Physics
 
 
 
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Contact

 

+44 (0)20 7594 5640g.jackson Website

 
 
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Location

 

RODH 605Roderic Hill BuildingSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Lee:2023:10.1016/j.compchemeng.2023.108204,
author = {Lee, YS and Galindo, A and Jackson, G and Adjiman, CS},
doi = {10.1016/j.compchemeng.2023.108204},
journal = {Computers and Chemical Engineering},
pages = {1--24},
title = {Enabling the direct solution of challenging computer-aided molecular and process design problems: chemical absorption of carbon dioxide},
url = {http://dx.doi.org/10.1016/j.compchemeng.2023.108204},
volume = {174},
year = {2023}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - The search for improved CO 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 CO 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.
AU  - Lee,YS
AU  - Galindo,A
AU  - Jackson,G
AU  - Adjiman,CS
DO  - 10.1016/j.compchemeng.2023.108204
EP  - 24
PY  - 2023///
SN  - 0098-1354
SP  - 1
TI  - Enabling the direct solution of challenging computer-aided molecular and process design problems: chemical absorption of carbon dioxide
T2  - Computers and Chemical Engineering
UR  - http://dx.doi.org/10.1016/j.compchemeng.2023.108204
UR  - https://www.sciencedirect.com/science/article/pii/S009813542300073X
UR  - http://hdl.handle.net/10044/1/103889
VL  - 174
ER  -
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