# Synchrotron x-ray diffraction study of liquid and glassy toluene

https://mdr.nims.go.jp/datasets/70a01d30-4fe8-41c5-846a-1861de325842

## File

- [JCP_toluene_XRD_rev2.pdf](https://mdr.nims.go.jp/filesets/beadfd7a-72c3-4b74-96c2-3512884ade87/download) ([Detail](https://mdr.nims.go.jp/filesets/beadfd7a-72c3-4b74-96c2-3512884ade87.md))

## Id

70a01d30-4fe8-41c5-846a-1861de325842

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2026-06-03T00:32:23.061578Z

## Updated at

2026-06-03T01:24:52.024940Z

## Published at

2026-06-03T03:54:02.616267Z

## Doi

https://doi.org/10.48505/nims.6322

## First published url

https://doi.org/10.1063/5.0331267

## Date published

2026-06-07

## Recorded date published

2026-6-7

## Resource type

journal_article

## Manuscript type

accepted_manuscript

## Collection



## Title

- title: Synchrotron x-ray diffraction study of liquid and glassy toluene
  title_type: original
  lang: en

## Description

- description: We have measured the X-ray diffraction data of toluene liquid at several
    temperatures between 300 K and 180 K and those of glasses prepared by liquid-quenching
    (LQ) and vapor-deposition (VD) at 3 K. The VD glasses annealed at 90 K and 112
    K were also measured at 3 K. Throughout the measurements, we used a custom-made
    cryostat for VD experiments and a high energy X-ray diffractometer at BL04B2,
    SPring-8. The structure factor S(Q) of each state was successfully fitted with
    potential fitting with molecular dynamics simulation and reverse Monte Carlo methods.
    Interestingly, in both liquid and glassy states, the most preferred intermolecular
    structure is not parallel one, which is the most stable dimer in vacuo, but the
    T-shaped one in which two hydrogen atoms of a benzene ring are pointing toward
    a benzene ring of a neighboring molecule. The abundance of the T-shape and side-by-side
    structures increase with a decrease of temperature and annealing of the VD glass.
    As one possibility, we propose that the T-shape structure can be constructing
    elements of cooperatively rearranging region (CRR) which is conceived in Adam-Gibbs
    theory.
  description_type: abstract
  lang: und

## Creator

- name: Yuansheng Zhao
  role: author
- name: Masami Nirei
  role: author
- name: Yuki Mizuno
  role: author
- name: Koji Ohara
  role: author
- name: Shinji Kohara
  role: author
  orcid: https://orcid.org/0000-0001-9596-2680
  organization: National Institute for Materials Science
- name: Osamu Yamamuro
  role: author

## Contact agent



## Publisher

organization: AIP Publishing
ror: https://ror.org/

## Managing organization



## Keyword

- subject: glass
  schema: not_defined
- subject: liquid
  schema: not_defined
- subject: structure
  schema: not_defined
- subject: X-ray diffraction
  schema: not_defined
- subject: toluene
  schema: not_defined

## Rights

- description: 'This article may be downloaded for personal use only. Any other use
    requires prior permission of the author and AIP Publishing. This article appeared
    in Yuansheng Zhao, Masami Nirei, Yuki Mizuno, Koji Ohara, Shinji Kohara, Osamu
    Yamamuro; Synchrotron x-ray diffraction study of liquid and glassy toluene. J.
    Chem. Phys. 7 June 2026; 164 (21): 214501 and may be found at https://doi.org/10.1063/5.0331267.'
  identifier: http://rightsstatements.org/vocab/InC/1.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: JOURNAL OF CHEMICAL PHYSICS
  issn: '00219606'
  volume: '164'
  issue: '21'
  article_number: '214501'

## Conference



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## Instrument



## Instrument operator



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## Measurement method



## Specimen



## Chemical composition



## Structure for specimen



## Structural feature for specimen



## Specific property for specimen



## Process for specimen treatment



## Computational method



## Energy level/transition state



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## Fileset

- id: beadfd7a-72c3-4b74-96c2-3512884ade87
  filename: JCP_toluene_XRD_rev2.pdf
  content_type: application/pdf
  size: 825621
  md5: 0c8407dbd84ae5eda3b3cd10fe948c67

## Thumbnail

fileset_id: beadfd7a-72c3-4b74-96c2-3512884ade87
filename: JCP_toluene_XRD_rev2.pdf