Crystallographic tomography and molecular modelling of structured organic polycrystalline powders
Crystallographic tomography and molecular modelling of structured organic polycrystalline powders
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DOI：
10.1039/d0ce01712d
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发表时间：
2021-04-07
期刊：
影响因子：
3.1
通讯作者：
Roberts, Kevin J.
中科院分区：
文献类型：
--
作者：
Gajjar, Parmesh;Nguyen, Thai T. H.;Roberts, Kevin J.
例如，对包括药物在内的多晶材料的行为的基本了解，对于控制其物理化学和晶体性质至关重要，这反过来又有可能改善药物产品的开发。本工作将衰减X射线计算机层析成像(CT)和衍射衬度层析成像(DCT)与分子模拟相结合，研究了有机立方化合物六次甲基四胺的粉末堆积行为和晶体相互作用。这是DCT在多晶有机材料中的首次应用。晶体形态通过合成模型预测，并通过DCT对外部{110}面、边和拐角方向的结晶学进行完全3D分辨确认。对粉床的分析揭示了团聚结构和取向织构，从能量上预测其化学来源与实验数据相一致。最后，对晶体-微晶相互作用的测量为不同的粉床团聚机理提供了证据。
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.