Quantum Beam Diffraction on Glasses and Liquids: Advanced Instrumentation, Data Analysis, and Applications

A special issue of Quantum Beam Science (ISSN 2412-382X). This special issue belongs to the section "Structure and Dynamics of Functional Materials".

Deadline for manuscript submissions: closed (18 October 2023) | Viewed by 4576

Special Issue Editors


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Guest Editor
National Institute for Materials Science, Tsukuba, Japan
Interests: synchrotron X-ray diffraction; neutron diffraction; thermophysical properties; acoustic levitation; quantum beams; aerodynamic levitation; electrostatic levitation; containerless technique; high-temperature liquids; structure of glasses and liquids

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Guest Editor
Department of Physics, University of Bath, Bath, UK
Interests: neutron; X-ray diffraction; amorphous materials (glasses; liquids; disordered crystals)

Special Issue Information

Dear Colleagues,

The International Commission on Glass (ICG), along with the Community of Glass Associations (CGA) and ICOM-Glass, applied to have this year recognised as the United Nations International Year of Glass of 2022, and the UN General Council meeting approved this on 18 May 2021. This provides us with an excellent opportunity to publish a Special Issue that focuses on the topic of “Quantum Beam Diffraction on Glasses and Liquids: Advanced Instrumentation, Data Analysis, and Applications”. In this issue, we would like to focus on X-ray, neutron, and electron diffraction with pair distribution function (PDF) analysis. Moreover, data-driven structure modelling such as reverse Monte Carlo modelling and advanced data analysis techniques, e.g., persistent homology and machine learning molecular dynamics simulation, will be included.

Prof. Dr. Shinji Kohara
Dr. Anita Zeidler
Guest Editors

Manuscript Submission Information

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Keywords

  • X-ray diffraction
  • neutron diffraction
  • electron diffraction
  • pair distribution function (PDF) analysis
  • structure of glasses and liquids
  • data-driven structure modelling
  • topological analysis
  • machine learning

Published Papers (2 papers)

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Research

13 pages, 3547 KiB  
Article
The Structure of Liquid and Glassy Carbamazepine
by Chris J. Benmore, Angela Edwards, Oliver L. G. Alderman, Brian R. Cherry, Pamela Smith, Daniel Smith, Stephen Byrn, Richard Weber and Jeffery L. Yarger
Quantum Beam Sci. 2022, 6(4), 31; https://doi.org/10.3390/qubs6040031 - 15 Nov 2022
Cited by 1 | Viewed by 1885
Abstract
To enhance the solubility of orally administered pharmaceuticals, liquid capsules or amorphous tablets are often preferred over crystalline drug products. However, little is known regarding the variation in bonding mechanisms between pharmaceutical molecules in their different disordered forms. In this study, liquid and [...] Read more.
To enhance the solubility of orally administered pharmaceuticals, liquid capsules or amorphous tablets are often preferred over crystalline drug products. However, little is known regarding the variation in bonding mechanisms between pharmaceutical molecules in their different disordered forms. In this study, liquid and melt-quenched glassy carbamazepine have been studied using high energy X-ray diffraction and modeled using Empirical Potential Structure Refinement. The results show significant structural differences between the liquid and glassy states. The liquid shows a wide range of structures; from isolated molecules, to aromatic ring correlations and NH-O hydrogen bonding. Upon quenching from the liquid to the glass the number of hydrogen bonds per molecule increases by ~50% at the expense of a ~30% decrease in the close contact (non-bonded) carbon-carbon interactions between aromatic rings. During the cooling process, there is an increase in both singly and doubly hydrogen-bonded adjacent molecules. Although hydrogen-bonded dimers found in the crystalline states persist in the glassy state, the absence of a crystalline lattice also allows small, hydrogen-bonded NH-O trimers and tetramers to form. This proposed model for the structure of glassy carbamazepine is consistent with the results from vibrational spectroscopy and nuclear magnetic resonance. Full article
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8 pages, 5204 KiB  
Article
Virtual Angstrom-Beam Electron Diffraction Analysis for Zr80Pt20 Metallic Glasses
by Akihiko Hirata
Quantum Beam Sci. 2022, 6(4), 28; https://doi.org/10.3390/qubs6040028 - 22 Sep 2022
Viewed by 1644
Abstract
To analyze amorphous structure models obtained by a molecular dynamics (or reverse Monte Carlo) simulation, we propose a virtual angstrom-beam electron diffraction analysis. In this analysis, local electron diffraction patterns are calculated for the amorphous models at equal intervals as performed in the [...] Read more.
To analyze amorphous structure models obtained by a molecular dynamics (or reverse Monte Carlo) simulation, we propose a virtual angstrom-beam electron diffraction analysis. In this analysis, local electron diffraction patterns are calculated for the amorphous models at equal intervals as performed in the experiment, and the local structures that generate paired diffraction spots in the diffraction patterns are further analyzed by combining them with a Fourier transform and a Voronoi polyhedral analysis. For an example of Zr80Pt20, an aggregate of coordination polyhedra is formed which generates similar diffraction patterns from most parts within the aggregate. Furthermore, the coordination polyhedra are connected in certain orientational relationships which could enhance the intensity of the diffraction spots. Full article
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