Complementary Molecular Dynamics and X-ray Reflectivity Study of an Imidazolium-Based Ionic Liquid at a Neutral Sapphire Interface

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Details zur Publikation

Autor(en): Brkljaca Z, Klimczak M, Milicevic Z, Weißer M, Taccardi N, Wasserscheid P, Smith DM, Magerl A, Smith AS
Zeitschrift: Journal of Physical Chemistry Letters
Verlag: American Chemical Society
Jahr der Veröffentlichung: 2015
Band: 6
Heftnummer: 3
Seitenbereich: 549--555
ISSN: 1948-7185


Abstract


Understanding the molecular-level behavior of ionic liquids (ILs) at IL--solid interfaces is of fundamental importance with respect to their application in, for example, electrochemical systems and electronic devices. Using a model system, consisting of an imidazolium-based IL ([C2Mim][NTf2]) in contact with a sapphire substrate, we have approached this problem using a complementary combination of high-resolution X-ray reflectivity measurements and atomistic molecular dynamics (MD) simulations. Our strategy enabled us to compare experimental and theoretically calculated reflectivities in a direct manner, thereby critically assessing the applicability of several force-field variants. On the other hand, using the best-matching MD description, we are able to describe the nature of the model IL--solid interface in appreciable detail. More specifically, we find that characteristic interactions between the surface hydroxyl groups and donor and acceptor sites on the IL constituents have a dominant role in inducing a multidimensional layering profile of the cations and anions.



FAU-Autoren / FAU-Herausgeber

Brkljaca, Zlatko
Professur für Theoretische Physik
Klimczak, Michael
Lehrstuhl für Kristallographie und Strukturphysik
Magerl, Andreas Prof. Dr.
Lehrstuhl für Kristallographie und Strukturphysik
Milicevic, Zoran
Professur für Theoretische Physik
Smith, Ana-Suncana Prof. Dr.
Professur für Theoretische Physik
Taccardi, Nicola Dr.
Lehrstuhl für Chemische Reaktionstechnik
Wasserscheid, Peter Prof. Dr.
Lehrstuhl für Chemische Reaktionstechnik
Weißer, Matthias Dr.
Lehrstuhl für Kristallographie und Strukturphysik


Zusätzliche Organisationseinheit(en)
Exzellenz-Cluster Engineering of Advanced Materials


Autor(en) der externen Einrichtung(en)
Ruđer Bošković Institute


Zitierweisen

APA:
Brkljaca, Z., Klimczak, M., Milicevic, Z., Weißer, M., Taccardi, N., Wasserscheid, P.,... Smith, A.-S. (2015). Complementary Molecular Dynamics and X-ray Reflectivity Study of an Imidazolium-Based Ionic Liquid at a Neutral Sapphire Interface. Journal of Physical Chemistry Letters, 6(3), 549--555. https://dx.doi.org/10.1021/jz5024493

MLA:
Brkljaca, Zlatko, et al. "Complementary Molecular Dynamics and X-ray Reflectivity Study of an Imidazolium-Based Ionic Liquid at a Neutral Sapphire Interface." Journal of Physical Chemistry Letters 6.3 (2015): 549--555.

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Zuletzt aktualisiert 2018-08-09 um 07:08