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Quantum Beam Diffraction on Glasses and Liquids: Advanced Instrumentation, Data...
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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 5170

Special Issue Editors

Prof. Dr. Shinji Kohara

E-Mail Website
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
Dr. Anita Zeidler

E-Mail Website
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

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Quantum Beam Science is an international peer-reviewed open access quarterly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 1600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

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 3 | Viewed by 2162
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
(This article belongs to the Special Issue Quantum Beam Diffraction on Glasses and Liquids: Advanced Instrumentation, Data Analysis, and Applications)
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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
Cited by 2 | Viewed by 1881
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
(This article belongs to the Special Issue Quantum Beam Diffraction on Glasses and Liquids: Advanced Instrumentation, Data Analysis, and Applications)
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