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Authors
du Toit, Nadine https://orcid.org/0000-0003-0262-7010
Müller-Nedebock, Kristian K. https://orcid.org/0000-0002-1772-1504
Pellicane, Giuseppe https://orcid.org/0000-0002-3805-830X
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Funding
Funding for this research was provided by:
National Research Foundation (MND210620613719)
National Research Foundation (PMDS240820261081)
Engineering and Physical Sciences Research Council (EP/R014604/1)
National Integrated Cyberinfrastructure System Centre for High Performance Computing (MATS0887)
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Article History
Received: 18 November 2025
Accepted: 21 February 2026
First Online: 1 April 2026
Declarations
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: The authors have no financial or proprietary interests in any material discussed in this article.
: Not applicable.
: Not applicable.
: Not applicable.
: The simulations were performed using the open-source molecular dynamics package LAMMPS, and the dynamical analysis was carried out using the Python package Dynasor. Custom analysis scripts are described in the Supplementary Information. No additional code was developed or deposited.
