The DOI matches its Crossref record; 31 of the 31 references it cites were found in a registry or an index.
Simulating Supercapacitors: Can We Model Electrodes As Constant Charge Surfaces?
Abstract
Supercapacitors based on an ionic liquid electrolyte and graphite or nanoporous carbon electrodes are simulated using molecular dynamics. We compare a simplified electrode model in which a constant, uniform charge is assigned to each carbon atom with a realistic model in which a constant potential is applied between the electrodes (the carbon charges are allowed to fluctuate). We show that the simulations performed with the simplified model do not provide a correct description of the properties of the system. First, the structure of the adsorbed electrolyte is partly modified. Second, dramatic differences are observed for the dynamics of the system during transient regimes. In particular, upon application of a constant applied potential difference, the increase in the temperature, due to the Joule effect, associated with the creation of an electric current across the cell follows Ohm's law, while unphysically high temperatures are rapidly observed when constant charges are assigned to each carbon atom.
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Citations
Cites
Materials for electrochemical capacitors
Simon, P., & Gogotsi, Y. (2008) · Nature Materials · doi:10.1038/nmat2297 · Cited by 16,427
Self-citationAnomalous Increase in Carbon Capacitance at Pore Sizes Less Than 1 Nanometer
Chmiola, J., Yushin, G., Gogotsi, Y., Portet, C., Simon, P., & Taberna, P. L. (2006) · Science · doi:10.1126/science.1132195 · Cited by 4,022
Self-citationOn 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-citationDesolvation of Ions in Subnanometer Pores and Its Effect on Capacitance and Double‐Layer Theory
Chmiola, J., Largeot, C., Taberna, P., Simon, P., & Gogotsi, Y. (2008) · Angewandte Chemie International Edition · doi:10.1002/anie.200704894 · Cited by 709
Self-citationPolarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids
Borodin, O. (2009) · The Journal of Physical Chemistry B · doi:10.1021/jp905220k · Cited by 667
Influence of surface topology and electrostatic potential on water/electrode systems
Siepmann, J. I., & Sprik, M. (1995) · The Journal of Chemical Physics · doi:10.1063/1.469429 · Cited by 458
Ionic Liquid Near a Charged Wall: Structure and Capacitance of Electrical Double Layer
Fedorov, M. V., & Kornyshev, A. A. (2008) · The Journal of Physical Chemistry B · doi:10.1021/jp803440q · Cited by 445
Electrochemical interface between an ionic liquid and a model metallic electrode
Reed, S. K., Lanning, O. J., & Madden, P. A. (2007) · The Journal of Chemical Physics · doi:10.1063/1.2464084 · Cited by 396
Self-citationVatamanu, J., Borodin, O., & Smith, G. D. (2010) · Journal of the American Chemical Society · doi:10.1021/ja104273r · Cited by 339
‘Covalent’ effects in ‘ionic’ systems
Madden, P. A., & Wilson, M. (1996) · Chem. Soc. Rev. · doi:10.1039/cs9962500339 · Cited by 318
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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
Multiscale Studies on Ionic Liquids
Dong, K., Liu, X., Dong, H., Zhang, X., & Zhang, S. (2017) · Chemical Reviews · doi:10.1021/acs.chemrev.6b00776 · Cited by 773
Highly 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-citationMicroscopic 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-citationSupercapacitors: Electrical Characteristics, Modeling, Applications, and Future Trends
Berrueta, A., Ursua, A., Martin, I. S., Eftekhari, A., & Sanchis, P. (2019) · IEEE Access · doi:10.1109/access.2019.2908558 · Cited by 298
Metadata
- Authors
- Merlet, C., Péan, C., Rotenberg, B., Madden, P. A., Simon, P., & Salanne, M.
- Venue
- The Journal of Physical Chemistry Letters
- Publisher
- American Chemical Society (ACS)
- Published
- 2012-12-31
- Volume
- 4
- Issue
- 2
- Pages
- 264-268
- ISSN
- 1948-7185 (ISSN-L)
- OpenAlex
- W2022479085
- Cited by
- 272
- References
- 31
- FWCI
- 6.07
- Type
- journal article
- Language
- en
- Open access
- closed
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