Crystallographic tomography and molecular modelling of structured organic polycrystalline powders

Parmesh Gajjar; Thai T. H. Nguyen; Jun Sun; Ioanna D. Styliari; Hrishikesh Bale; Samuel A. McDonald; Timothy L. Burnett; Benjamin Tordoff; Erik Lauridsen; Robert B. Hammond; Darragh Murnane; Philip J. Withers; Kevin J. Roberts

doi:10.1039/D0CE01712D

Crystallographic tomography and molecular modelling of structured organic polycrystalline powders

Parmesh Gajjar, Thai T. H. Nguyen, Jun Sun, Ioanna D. Styliari, Hrishikesh Bale, Samuel A. McDonald, Timothy L. Burnett, Benjamin Tordoff, Erik Lauridsen, Robert B. Hammond, Darragh Murnane, Philip J. Withers, Kevin J. Roberts

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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.

Original language	English
Number of pages	12
Journal	CrystEngComm
Early online date	2 Mar 2021
DOIs	https://doi.org/10.1039/D0CE01712D
Publication status	E-pub ahead of print - 2 Mar 2021

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10.1039/D0CE01712DLicence: CC BY

d0ce01712d
© The Royal Society of Chemistry 2021. This is an open access article (https://creativecommons.org/licenses/by/3.0/).
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Gajjar, P., Nguyen, T. T. H., Sun, J., Styliari, I. D., Bale, H., McDonald, S. A., Burnett, T. L., Tordoff, B., Lauridsen, E., Hammond, R. B., Murnane, D., Withers, P. J., & Roberts, K. J. (2021). Crystallographic tomography and molecular modelling of structured organic polycrystalline powders. CrystEngComm. Advance online publication. https://doi.org/10.1039/D0CE01712D

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title = "Crystallographic tomography and molecular modelling of structured organic polycrystalline powders",

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.",

author = "Parmesh Gajjar and Nguyen, {Thai T. H.} and Jun Sun and Styliari, {Ioanna D.} and Hrishikesh Bale and McDonald, {Samuel A.} and Burnett, {Timothy L.} and Benjamin Tordoff and Erik Lauridsen and Hammond, {Robert B.} and Darragh Murnane and Withers, {Philip J.} and Roberts, {Kevin J.}",

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T1 - Crystallographic tomography and molecular modelling of structured organic polycrystalline powders

AU - Gajjar, Parmesh

AU - Nguyen, Thai T. H.

AU - Sun, Jun

AU - Styliari, Ioanna D.

AU - Bale, Hrishikesh

AU - McDonald, Samuel A.

AU - Burnett, Timothy L.

AU - Tordoff, Benjamin

AU - Lauridsen, Erik

AU - Hammond, Robert B.

AU - Murnane, Darragh

AU - Withers, Philip J.

AU - Roberts, Kevin J.

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Y1 - 2021/3/2

N2 - 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.

AB - 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.

U2 - 10.1039/D0CE01712D

DO - 10.1039/D0CE01712D

M3 - Article

SN - 1466-8033

JO - CrystEngComm

JF - CrystEngComm

ER -

Crystallographic tomography and molecular modelling of structured organic polycrystalline powders

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