Imperial College London
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Professor Jerry Heng

Faculty of Engineering, Department of Chemical Engineering

Professor in Particle Technology
 
 
 
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Contact

 

+44 (0)20 7594 0784jerry.heng

 
 
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Location

 

208ACE ExtensionSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Klitou:2022:10.1021/acs.cgd.2c00707,
author = {Klitou, P and Rosbottom, I and Karde, V and Heng, JYY and Simone, E},
doi = {10.1021/acs.cgd.2c00707},
journal = {Crystal Growth and Design},
pages = {6103--6113},
title = {Relating crystal structure to surface properties: a study on quercetin solid forms},
url = {http://dx.doi.org/10.1021/acs.cgd.2c00707},
volume = {22},
year = {2022}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - The surface energy and surface chemistry of a crystal are of great importance when designing particles for a specific application, as these will impact both downstream manufacturing processes as well as final product quality. In this work, the surface properties of two different quercetin solvates (quercetin dihydrate and quercetin DMSO solvate) were studied using molecular (synthonic) modeling and experimental techniques, including inverse gas chromatography (IGC) and contact angle measurements, to establish a relationship between crystal structure and surface properties. The attachment energy model was used to predict morphologies and calculate surface properties through the study of their growth synthons. The modeling results confirmed the surface chemistry anisotropy for the two forms. For quercetin dihydrate, the {010} facets were found to grow mainly by nonpolar offset quercetin–quercetin stacking interactions, thus being hydrophobic, while the {100} facets were expected to be hydrophilic, growing by a polar quercetin–water hydrogen bond. For QDMSO, the dominant facet {002} grows by a strong polar quercetin–quercetin hydrogen bonding interaction, while the second most dominant facet {011} grows by nonpolar π–π stacking interactions. Water contact angle measurements and IGC confirmed a greater overall surface hydrophilicity for QDMSO compared to QDH and demonstrated surface energy heterogeneity for both structures. This work shows how synthonic modeling can help in the prediction of the surface nature of crystalline particles and guide the choice of parameters that will determine the optimal crystal form and final morphology for targeted surface properties, for example, the choice of crystallization conditions, choice of solvent, or presence of additives or impurities, which can direct the crystallization of a specific crystal form or crystal shape.
AU  - Klitou,P
AU  - Rosbottom,I
AU  - Karde,V
AU  - Heng,JYY
AU  - Simone,E
DO  - 10.1021/acs.cgd.2c00707
EP  - 6113
PY  - 2022///
SN  - 1528-7483
SP  - 6103
TI  - Relating crystal structure to surface properties: a study on quercetin solid forms
T2  - Crystal Growth and Design
UR  - http://dx.doi.org/10.1021/acs.cgd.2c00707
UR  - https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000856072300001&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
UR  - http://pubs.acs.org/doi/10.1021/acs.cgd.2c00707
UR  - http://hdl.handle.net/10044/1/103705
VL  - 22
ER  -
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