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Data for Understanding the emergence of the boson peak in molecular glasses
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Sosso, Gabriele C. (2023) Data for Understanding the emergence of the boson peak in molecular glasses. [Dataset]
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Official URL: https://wrap.warwick.ac.uk/172439
Abstract
A common feature of glasses is the “boson peak”, observed as an excess in the heat capacity over the crystal or as an additional peak in the terahertz vibrational spectrum. The microscopic origins of this peak are not well understood; the emergence of locally ordered structures has been put forward as a possible candidate. Here, we show that depolarised Raman scattering in liquids consisting of highly symmetric molecules can be used to isolate the boson peak, allowing its detailed observation from the liquid into the glass. The boson peak in the vibrational spectrum matches the excess heat capacity. As the boson peak intensifies on cooling, wide-angle x-ray scattering shows the simultaneous appearance of a pre-peak due to molecular clusters consisting of circa 20 molecules. Atomistic molecular dynamics simulations indicate that these are caused by over-coordinated molecules. These findings represent an essential step toward our understanding of the physics of vitrification.
Item Type: | Dataset | |||||||||||||||||||||||||||||||||||||||
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Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | |||||||||||||||||||||||||||||||||||||||
Type of Data: | GROMACS input files and topologies | |||||||||||||||||||||||||||||||||||||||
Library of Congress Subject Headings (LCSH): | Condensed matter, Liquids -- Thermal properties, Glass transition temperature, Chemistry, Physical and theoretical | |||||||||||||||||||||||||||||||||||||||
Publisher: | University of Warwick, Department of Chemistry | |||||||||||||||||||||||||||||||||||||||
Official Date: | January 2023 | |||||||||||||||||||||||||||||||||||||||
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Status: | Not Peer Reviewed | |||||||||||||||||||||||||||||||||||||||
Publication Status: | Published | |||||||||||||||||||||||||||||||||||||||
Media of Output (format): | .tgz | |||||||||||||||||||||||||||||||||||||||
Access rights to Published version: | Open Access (Creative Commons) | |||||||||||||||||||||||||||||||||||||||
Copyright Holders: | University of Warwick | |||||||||||||||||||||||||||||||||||||||
Date of first compliant deposit: | 6 January 2023 | |||||||||||||||||||||||||||||||||||||||
Date of first compliant Open Access: | 11 January 2023 | |||||||||||||||||||||||||||||||||||||||
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