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Article overview
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Computer simulations of ionic liquids at electrochemical interfaces | | Céline Merlet
; Benjamin Rotenberg
; Paul Madden
; Mathieu Salanne
; | | Date: |
17 Sep 2013 | | Abstract: | Ionic liquids are widely used as electrolytes in electrochemical devices. In
this context, many experimental and theoretical approaches have been recently
developed for characterizing their interface with electrodes. In this
perspective article, we review the most recent advances in the field of
computer simulations (mainly molecular dynamics). A methodology for simulating
electrodes at constant electrical potential is presented. Several types of
electrode geometries have been investigated by many groups in order to model
planar, corrugated and porous materials and we summarize the results obtained
in terms of the structure of the liquids. This structure governs the quantity
of charge which can be stored at the surface of the electrode for a given
applied potential, which is the relevant quantity for the highly topical use of
ionic liquids in supercapacitors (also known as electrochemical double-layer
capacitors). A key feature, which was also shown by atomic force microscopy and
surface force apparatus experiments, is the formation of a layered structure
for all ionic liquids at the surface of planar electrodes. This organization
cannot take place inside nanoporous electrodes, which results in a much better
performance for the latter in supercapacitors. The agreement between
simulations and electrochemical experiments remains qualitative only though,
and we outline future directions which should enhance the predictive power of
computer simulations. In the longer term, atomistic simulations will also be
applied to the case of electron transfer reactions at the interface, enabling
the application to a broader area of problems in electrochemistry, and the few
recent works in this field are also commented upon. | | Source: | arXiv, 1309.4218 | | Services: | Forum | Review | PDF | Favorites | |
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