Imperial College London
Alternate

ProfessorAlanArmstrong

Faculty of Natural Sciences, Department of Chemistry

Professor of Organic Synthesis
 
 
 
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Contact

 

+44 (0)20 7594 5876a.armstrong

 
 
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Location

 

501EMolecular Sciences Research HubWhite City Campus

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Summary

 

Publications

Citation

BibTex format

@article{Gui:2023:10.1016/j.compchemeng.2023.108345,
author = {Gui, L and Yu, Y and Oliyide, TO and Siougkrou, E and Armstrong, A and Galindo, A and Sayyed, FB and Kolis, SP and Adjiman, CS},
doi = {10.1016/j.compchemeng.2023.108345},
journal = {Computers & Chemical Engineering},
pages = {1--15},
title = {Integrating model-based design of experiments and computer-aided solvent design},
url = {http://dx.doi.org/10.1016/j.compchemeng.2023.108345},
volume = {177},
year = {2023}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - Computer-aided molecular design (CAMD) methods can be used to generate promising solvents with enhanced reaction kinetics, given a reliable model of solvent effects on reaction rates. Herein, we use a surrogate model parameterised from computer experiments, more specifically, quantum-mechanical (QM) data on rate constants. The choice of solvents in which these computer experiments are performed is critical, considering the cost and difficulty of these QM calculations. We investigate the use of model-based design of experiments (MBDoE) to identify an information-rich solvent set and integrate this within a QM-CAMD framework. We find it beneficial to consider a wide range of solvents in designing the solvent set, using group contribution techniques to predict missing solvent properties. We demonstrate, via three case studies, that the use of MBDoE yields surrogate models with good statistics and leads to the identification of solvents with enhanced predicted performance with few iterations and at low computational cost.
AU  - Gui,L
AU  - Yu,Y
AU  - Oliyide,TO
AU  - Siougkrou,E
AU  - Armstrong,A
AU  - Galindo,A
AU  - Sayyed,FB
AU  - Kolis,SP
AU  - Adjiman,CS
DO  - 10.1016/j.compchemeng.2023.108345
EP  - 15
PY  - 2023///
SN  - 0098-1354
SP  - 1
TI  - Integrating model-based design of experiments and computer-aided solvent design
T2  - Computers & Chemical Engineering
UR  - http://dx.doi.org/10.1016/j.compchemeng.2023.108345
UR  - http://hdl.handle.net/10044/1/105788
VL  - 177
ER  -
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