NDLI: π<sup>+</sup>–π<sup>+</sup> stacking of imidazolium cations enhances molecular layering of room temperature ionic liquids at their interfaces

Content Provider	Royal Society of Chemistry (RSC)
Author	Tang, Fujie Nagata, Yuki Hasegawa, Taisuke Ohto, Tatsuhiko Bonn, Mischa
Copyright Year	2017
Abstract	The interfacial structure of room temperature ionic liquids (RTILs) controls many of the unique properties of RTILs, such as the high capacitance of RTILs and the efficiency of charge transport between RTILs and electrodes. RTILs have been experimentally shown to exhibit interfacial molecular layering structures over a 10 Å length scale. However, the driving force behind the formation of these layered structures has not been resolved. Here, we report ab initio molecular dynamics simulations of imidazolium RTIL/air and RTIL/graphene interfaces along with force field molecular dynamics simulations. We find that the π+–π+ interaction of imidazolium cations enhances the layering structure of RTILs, despite the electrostatic repulsion. The length scales of the molecular layering at the RTIL/air and RTIL/graphene interfaces are very similar, manifesting the limited effect of the substrate on the interfacial organization of RTILs.
Starting Page	2850
Ending Page	2856
Page Count	7
File Format	HTM / HTML PDF
ISSN	14639076
Volume Number	19
Issue Number	4
Journal	Physical Chemistry Chemical Physics
DOI	10.1039/c6cp07034e
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Force field (fiction) Graphene Molecular dynamics Capacitance Ab initio quantum chemistry methods
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Physical and Theoretical Chemistry

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