Insights from molecular dynamics simulations on structural organization and diffusive dynamics of an ionic liquid at solid and vacuum interfaces

Journal article


Publication Details

Author(s): Vučemilović-Alagić N, Banhatti RD, Stepic R, Wick C, Berger D, Gaimann MU, Baer A, Harting J, Smith DM, Smith AS
Journal: Journal of Colloid and Interface Science
Publication year: 2019
Volume: 553
Pages range: 350-363
ISSN: 0021-9797


Abstract

Hypothesis: A reliable modelling approach is required for simultaneous characterisation of static and dynamic properties of bulk and interfacial ionic liquids (ILs). This is a prerequisite for a successful investigation of experimentally inaccessible, yet important properties, including those that change significantly with the distance from both vacuum and solid interfaces. Simulations: We perform molecular dynamics simulations of bulk [C2Mim][NTf2], and thick IL films in contact with vacuum and hydroxylated sapphire surface, using the charge methods CHelpG, RESP-HF and RESP-B3LYP with charge scaling factors 1.0, 0.9 and 0.85. Findings: By determining and employing appropriate system sizes and simulations lengths, and by benchmarking against self-diffusion coefficients, surface tension, X-ray reflectivity, and structural data, we identify RESP-HF/0.9 as the best non-polarizable force field for this IL. We use this optimal parametrisation to predict novel physical properties of confined IL films. First we fully characterise the internal configurations and orientations of IL molecules relative to, and as a function of the distance from the solid and vacuum interfaces. Second, we evaluate densities together with mobilities in-plane and normal to the interfaces and find that strong correlations between the IL's stratification and diffusive transport in the interfacial layers persist for several nanometres deep into IL films.


FAU Authors / FAU Editors

Baer, Andreas
Physics Underlying Life Science
Smith, Ana-Suncana Prof. Dr.
Physics Underlying Life Science
Stepic, Robert
Physics Underlying Life Science
Vučemilović-Alagić, Nataša
Physics Underlying Life Science
Wick, Christian Dr.
Physics Underlying Life Science


External institutions with authors

Forschungszentrum Jülich GmbH (FZJ)
Institute Ruđer Bošković


How to cite

APA:
Vučemilović-Alagić, N., Banhatti, R.D., Stepic, R., Wick, C., Berger, D., Gaimann, M.U.,... Smith, A.-S. (2019). Insights from molecular dynamics simulations on structural organization and diffusive dynamics of an ionic liquid at solid and vacuum interfaces. Journal of Colloid and Interface Science, 553, 350-363. https://dx.doi.org/10.1016/j.jcis.2019.06.017

MLA:
Vučemilović-Alagić, Nataša, et al. "Insights from molecular dynamics simulations on structural organization and diffusive dynamics of an ionic liquid at solid and vacuum interfaces." Journal of Colloid and Interface Science 553 (2019): 350-363.

BibTeX: 

Last updated on 2019-23-07 at 07:51