Journal article


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


Publication Details
Author(s): Brkljaca Z, Klimczak M, Milicevic Z, Weißer M, Taccardi N, Wasserscheid P, Smith DM, Magerl A, Smith AS
Publisher: American Chemical Society
Publication year: 2015
Volume: 6
Journal issue: 3
Pages range: 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.



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How to cite
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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