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Imidazolium Ionic Liquid Interfaces with Vapor and Graphite: Interfacial Tension and Capacitance from Coarse-Grained Molecular Simulations
Abstract
A recently developed coarse-grained model ( J. Phys. Chem. B, 2010, 114, 12629–12631), previously validated against experimental data for a number of bulk properties, is used in molecular dynamics simulations of two different interfaces involving the ionic liquid [BMI][PF 6 ]. First, simulations of the liquid–vapor interface demonstrate that the model is able to predict the surface tension of the fluid (for which we obtain a value of 39.4 mN·m –1 at 400 K). Second, simulations were performed at constant potential differences applied between two graphite electrodes. From simulations with different applied potentials, the differential capacitances of the positive and negative electrodes can be calculated. It appears that both capacitances (C + = 3.9 μF·cm –2 for the positive electrode and C – = 4.8 μF·cm –2 for the negative electrode) agree very well with simulations results obtained with an all-atom model. The coarse-grained model also accurately reproduces the two-dimensional structure observed at the graphite–ionic liquid interface, namely, a defective hexagonal lattice with a lattice spacing of approximately 10 Å.
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Cited by
Structure and Nanostructure in Ionic Liquids
Hayes, R., Warr, G. G., & Atkin, R. (2015) · Chemical Reviews · doi:10.1021/cr500411q · Cited by 2,293
On the molecular origin of supercapacitance in nanoporous carbon electrodes
Merlet, C., Rotenberg, B., Madden, P. A., Taberna, P.-L., Simon, P., Gogotsi, Y., & Salanne, M. (2012) · Nature Materials · doi:10.1038/nmat3260 · Cited by 1,042
Self-citationHighly confined ions store charge more efficiently in supercapacitors
Merlet, C., Péan, C., Rotenberg, B., Madden, P. A., Daffos, B., Taberna, P. L., Simon, P., & Salanne, M. (2013) · Nature Communications · doi:10.1038/ncomms3701 · Cited by 744
Self-citationIonic liquids confined in porous matrices: Physicochemical properties and applications
Singh, M. P., Singh, R. K., & Chandra, S. (2014) · Progress in Materials Science · doi:10.1016/j.pmatsci.2014.03.001 · Cited by 318
Microscopic Simulations of Electrochemical Double-Layer Capacitors
Jeanmairet, G., Rotenberg, B., & Salanne, M. (2022) · Chemical Reviews · doi:10.1021/acs.chemrev.1c00925 · Cited by 303
Self-citationSimulating Supercapacitors: Can We Model Electrodes As Constant Charge Surfaces?
Merlet, C., Péan, C., Rotenberg, B., Madden, P. A., Simon, P., & Salanne, M. (2013) · The Journal of Physical Chemistry Letters · doi:10.1021/jz3019226 · Cited by 272
Self-citationOn the Dynamics of Charging in Nanoporous Carbon-Based Supercapacitors
Péan, C., Merlet, C., Rotenberg, B., Madden, P. A., Taberna, P.-L., Daffos, B., Salanne, M., & Simon, P. (2014) · ACS Nano · doi:10.1021/nn4058243 · Cited by 253
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Metadata
- Authors
- Merlet, C., Salanne, M., Rotenberg, B., & Madden, P. A.
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2011-08-25
- Volume
- 115
- Issue
- 33
- Pages
- 16613-16618
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W2092061644
- Cited by
- 163
- References
- 0
- FWCI
- 7.47
- Type
- journal article
- Language
- en
- Open access
- closed
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