Imperial College London
Alternate

Prof Amparo Galindo

Faculty of Engineering, Department of Chemical Engineering

Co-Director Institute for Molecular Science and Engineering
 
 
 
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Contact

 

+44 (0)20 7594 5606a.galindo

 
 
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Location

 

604Roderic Hill BuildingSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Struebing:2016:10.1016/j.ces.2016.09.032,
author = {Struebing, H and Obermeier, S and Siougkrou, E and Adjiman, CSJ and Galindo, A},
doi = {10.1016/j.ces.2016.09.032},
journal = {Chemical Engineering Science},
pages = {69--83},
title = {A QM-CAMD approach to solvent design for optimal reaction rates},
url = {http://dx.doi.org/10.1016/j.ces.2016.09.032},
volume = {159},
year = {2016}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - The choice of solvent in which to carry out liquid-phase organic reactions often has a largeimpact on reaction rates and selectivity and is thus a key decision in process design. A systematicmethodology for solvent design that does not require any experimental data on the effect ofsolvents on reaction kinetics is presented. It combines quantum mechanical computations forthe reaction rate constant in various solvents with a computer-aided molecular design (CAMD)formulation. A surrogate model is used to derive an integrated design formulation that combineskinetics and other considerations such as phase equilibria, as predicted by group contributionmethods. The derivation of the mixed-integer nonlinear formulation is presented step-by-step.In the application of the methodology to a classic SN2 reaction, the Menschutkin reaction,the reaction rate is used as the key performance objective. The results highlight the tradeoffsbetween different chemical and physical properties such as reaction rate constant, solventdensity and solid reactant solubility and lead to the identification of several promising solventsto enhance reaction performance.
AU  - Struebing,H
AU  - Obermeier,S
AU  - Siougkrou,E
AU  - Adjiman,CSJ
AU  - Galindo,A
DO  - 10.1016/j.ces.2016.09.032
EP  - 83
PY  - 2016///
SN  - 1873-4405
SP  - 69
TI  - A QM-CAMD approach to solvent design for optimal reaction rates
T2  - Chemical Engineering Science
UR  - http://dx.doi.org/10.1016/j.ces.2016.09.032
UR  - http://hdl.handle.net/10044/1/41181
VL  - 159
ER  -
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