Temperature-dependent structural evolution from order to disorder in sapphire-supported imidazolium ionic liquid films
Höllring K, Vučemilović-Alagić N, Smith DM, Smith AS (2025)
Publication Language: English
Publication Type: Journal article
Publication year: 2025
Journal
DOI: 10.1016/j.molliq.2025.128602
Open Access Link: https://doi.org/10.1016/j.molliq.2025.128602
Abstract
Hypothesis:
Imidazolium-based ionic liquids supported on alumina are central to
various technological processes. We hypothesize that molecular
interactions—both ion-ion and ion-surface—govern film structure and
stability as a function of temperature and concentration.
Methods and simulations:
We aim to optimize these systems through control of thermodynamic
parameters in molecular dynamics simulations of 1,3-Dimethylimidazolium
Bis-(trifluormethylsulfonyl)- imid ionic liquid monolayers spreading on
hydroxylated alumina substrate at temperatures from 200 K to 400 K. We
develop computational tools to analyze structural properties of
molecular arrangement in the emergent monolayer, the structure of the
film and the defects spontaneously forming and healing.
Findings:
We find that the structure of the film is sensitive to temperature,
with the appearance of a crystalline-like phase within the expanding
film while the bulk IL is still deep in the liquid phase. We furthermore
show that surface coverage affects the level of order at low
temperatures and the number of defects within the film at high
temperatures. We relate these results to absolute and relative changes
in cohesion energy between ions in the film and adhesion energy
generated by hydrogen bonds with the surface.
Authors with CRIS profile
Kevin Höllring
Lehrstuhl für Experimentelle Astroteilchenphysik
Nataša Vucemilovic-Alagic
Physics Underlying Life Science (PULS)
Ana-Suncana Smith
Physics Underlying Life Science (PULS)
Involved external institutions
Croatia (HR)How to cite
APA:
Höllring, K., Vučemilović-Alagić, N., Smith, D.M., & Smith, A.-S. (2025). Temperature-dependent structural evolution from order to disorder in sapphire-supported imidazolium ionic liquid films. Journal of Molecular Liquids. https://doi.org/10.1016/j.molliq.2025.128602
MLA:
Höllring, Kevin, et al. "Temperature-dependent structural evolution from order to disorder in sapphire-supported imidazolium ionic liquid films." Journal of Molecular Liquids (2025).
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