Imperial College London
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Prof Claire S. Adjiman FREng

Faculty of Engineering, Department of Chemical Engineering

Professor of Chemical Engineering
 
 
 
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Contact

 

+44 (0)20 7594 6638c.adjiman Website

 
 
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Location

 

608Roderic Hill BuildingSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@inproceedings{Zhang:2020,
author = {Zhang, Y and Sugden, IJ and Reutzel-Edens, SM and Pantelides, C and Adjiman, CS},
title = {A systematic study of state-of-the-art methods in crystal structure prediction for organic hydrates},
year = {2020}
}
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RIS format (EndNote, RefMan)

TY  - CPAPER
AB  - Hydrates are co-crystalline materials containing water as one of the molecules in the crystal lattice. The incorporationof water into the crystal lattice produces a unit cell different from that of the anhydrate and, consequently, the physicalproperties of the hydrate can differ significantly from those of the anhydrate. The existence and stability of hydrates isan important consideration in the development of pharmaceutical products: the prevalence of water duringmanufacturing and storage can mean that neat forms of an active pharmaceutical ingredient can undergo a phasetransition to hydrate form, impacting the effectiveness of the drug. Crystal structure prediction (CSP) methods can inprinciple be useful in identifying likely hydrates, by undertaking searches for all polymorphs of water and one or moregiven compounds for a given co-crystal stoichiometry. Minimal information is needed, typically just the chemicalconnectivity diagram , to search for the low lattice energy arrangements of the constituent atoms in space. Applications of CSP to hydrates have resulted in mixed success so far. In the fifth blind test organised by CambridgeCrystallographic Data Centre, one of the targets was a hydrate but none of the 10 groups that attempted to predict itsstructure put forward the correct structure within their shortlist. In the sixth blind test , only 8 groups submittedpredicted structures for the hydrate target, and only one group generated the experimental structure within theirshortlist. In order to gain a better understanding of the challenges that make CSP for hydrates difficult, we present a systematicevaluation of a CSP state-of-the-art method for organic hydrates, in which the lattice energy is partitioned intointramolecular and intermolecular contributions. Intramolecular interactions are modelled via quantum mechanicalcalculations , and intermolecular interactions are divided into electrostatics, modelled using ab initio derived distributedmultipoles , and repu
AU  - Zhang,Y
AU  - Sugden,IJ
AU  - Reutzel-Edens,SM
AU  - Pantelides,C
AU  - Adjiman,CS
PY  - 2020///
TI  - A systematic study of state-of-the-art methods in crystal structure prediction for organic hydrates
ER  -
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