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Instruments / Technical Area	Publication Details	Published	Actions
I22-Small angle scattering & Diffraction	Understanding the emergence of the boson peak in molecular glasses Mario Gonzalez-Jimenez , Trent Barnard , Ben A. Russell , Nikita V. Tukachev , Uroš Javornik , Laure-Anne Hayes , Andrew J. Farrell , Sarah Guinane , Hans M. Senn , Andrew J. Smith , Martin Wilding , Gregor Mali , Motohiro Nakano , Yuji Miyazaki , Paul Mcmillan , Gabriele C. Sosso , Klaas Wynne Nature Communications 14 DOI: 10.1038/s41467-023-35878-6 Diamond Proposal Number(s): [28529] Open Access Show Abstract ▼ 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.	Jan 2023
B21-High Throughput SAXS	Minimalistic ice recrystallisation inhibitors based on phenylalanine Matthew T. Warren , Iain Galpin , Muhammad Hasan , Steve Hindmarsh , John Padrnos , Charlotte J. C. Edwards-Gayle , Robert T. Mathers , Dave J. Adams , Gabriele Cesare Sosso , Matthew Ian Gibson Chemical Communications DOI: 10.1039/D2CC02531K Diamond Proposal Number(s): [29985] Open Access Show Abstract ▼ Abstract: Ice recrystallisation inhibition (IRI) is typically associated with ice binding proteins, but polymers and other mimetics are emerging. Here we identify phenylalanine as a minimalistic, yet potent, small-molecule IRI capable of inhibiting ice growth at just 1 mg.mL-1. Facial amphiphilicity is shown to be a crucial structural feature, with para-substituents enhancing (hydrophobic) or decreasing (hydrophilic) activity. Both amino and acid groups were found to be essential. Solution-phase self-assembly of Phenylalanine was not observed, but the role of self-assembly at the ice/water interface could not be ruled out as a contributing factor.	Jun 2022

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