This study investigates the behavior of ionic liquids (ILs) in carbon nanotube (CNT) pores using classical molecular dynamics simulations to analyze the structural coordination of the liquid at the carbon surface. By extending the analysis tool CONAN, the coordination behavior with respect to the distance from the carbon material is investigated. The modeled systems consisted of three different CNTs combined with either the neat IL 1-ethyl-3-methylimidazolium tetrafluoroborate or their NaBF₄ salt mixtures. The effect of the force field charge scaling was also investigated.
CONAN Paper on the Cover of the Journal of Physical Chemistry B CONAN Paper on the Cover of the Journal of Physical Chemistry B
The paper "Coordination Behavior of a Confined Ionic Liquid in Carbon Nanotubes from Molecular Dynamics Simulations" of Leonard Dick, Kai Buchmüller and Barbara Kirchner has been selected for one of the images to be used on the cover of the The Journal of Physical Chemistry B special issue “COIL-9: 9th Congress on Ionic Liquids”.
Simulation box of a carbon nanotube containing an ionic liquid.
© L. Dick
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The authors thank the Max Planck Institute of Colloids and Interfaces within the project “ERC Sys MoMA-STOR” (grant agreement no. 951513) for financial support. The authors gratefully acknowledge the granted access to the Bonna cluster hosted by the University of Bonn. The authors gratefully acknowledge the funding of this project by computing time provided by the Paderborn Center for Parallel Computing (PC2). This work is supported by the Deutsche Forschungsgemeinschaft (DFG) as part of the Collaborative Research Center1639 NuMeriQS.
L. Dick, K. Buchmüller, B. Kirchner, Coordination Behavior of a Confined Ionic Liquid in Carbon Nanotubes from Molecular Dynamics Simulations, J. Phys. Chem. B (2024), 128, 4472–4484. DOI: 10.1021/acs.jpcb.3c08493
Prof. Dr. Barbara Kirchner
Mulliken Center for Theoretical Chemsitry
Universität Bonn
E-Mail: kirchner@thch.uni-bonn.de