Gajjar, P, Nguyen, TTH orcid.org/0000-0002-6752-1455, Sun, J et al. (10 more authors) (2021) Crystallographic Tomography and Molecular Modelling of Structured Organic Polycrystalline Powders. CrystEngComm. ISSN 1466-8033
Abstract
A fundamental understanding of the behaviour of polycrystalline materials, including pharmaceuticals, is vital for control of their physicochemical and crystalline properties, which in turn has the potential to improve drug product development for example. In this work, attenuation X-ray computed tomography (CT) and diffraction contrast tomography (DCT) are combined with molecular modelling to understand the powder packing behaviour and crystal interactions of the organic cubic compound hexamine (hexamethylenetetramine). It is the first application of DCT to polycrystalline organic materials. The crystal morphology is predicted through synthonic modelling, with fully 3D-resolved confirmation of the crystallography of the external {110} facets, edges and corner directions by DCT. Analysis of the powder-bed reveals agglomerate structures and orientational texture, with its chemical origins energetically predicted to be face-to-face in accordance with the experimental data. Finally, measurements of crystal & crystallite interactions provide evidence for different mechanisms of powder bed agglomeration.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | This article is licensed under a Creative Commons Attribution 3.0 (CC/BY). |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemical & Process Engineering (Leeds) |
Depositing User: | Symplectic Publications |
Date Deposited: | 26 Feb 2021 13:23 |
Last Modified: | 25 Jun 2023 22:35 |
Status: | Published online |
Publisher: | Royal Society of Chemistry |
Identification Number: | 10.1039/D0CE01712D |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:171581 |