Evaluation of the constant potential method in simulating electric double-layer capacitors

Wang, Zhenging; Yang, Yang; Olmsted, David; Asta, Mark; Laird, Brian B.

doi:10.1063/1.4899176

Title: Evaluation of the constant potential method in simulating electric double-layer capacitors

Journal Article · Fri Nov 14 00:00:00 EST 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4899176· OSTI ID:1168403

Wang, Zhenging; Yang, Yang; Olmsted, David; Asta, Mark; Laird, Brian B.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Molecularly Engineered Energy Materials (MEEM)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0001342

OSTI ID:: 1168403

Alternate ID(s):: OSTI ID: 1224288

Journal Information:: Journal of Chemical Physics, Vol. 141; Related Information: MEEM partners with University of California, Los Angeles (lead); University of California, Berkeley; Eastern Washington University; University of Kansas; National Renewable Energy Laboratory

Country of Publication:: United States

Language:: English

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Cited by: 142 works

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References (44)

Challenges Facing Lithium Batteries and Electrical Double-Layer Capacitors Choi, Nam-Soon; Chen, Zonghai; Freunberger, Stefan A. Angewandte Chemie International Edition, Vol. 51, Issue 40 https://doi.org/10.1002/anie.201201429	journal	September 2012
Insertion-Type Electrodes for Nonaqueous Li-Ion Capacitors Aravindan, Vanchiappan; Gnanaraj, Joe; Lee, Yun-Sung Chemical Reviews, Vol. 114, Issue 23 https://doi.org/10.1021/cr5000915	journal	July 2014
Electrochemical properties of novel ionic liquids for electric double layer capacitor applications Sato, Takaya; Masuda, Gen; Takagi, Kentaro Electrochimica Acta, Vol. 49, Issue 21 https://doi.org/10.1016/j.electacta.2004.03.030	journal	September 2004
Ionic liquids containing the tetrafluoroborate anion have the best performance and stability for electric double layer capacitor applications Yuyama, Kanako; Masuda, Gen; Yoshida, Hiroshi Journal of Power Sources, Vol. 162, Issue 2 https://doi.org/10.1016/j.jpowsour.2006.09.002	journal	November 2006
Capacitance of carbon-based electrical double-layer capacitors Ji, Hengxing; Zhao, Xin; Qiao, Zhenhua Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms4317	journal	February 2014
Relation between the Ion Size and Pore Size for an Electric Double-Layer Capacitor Largeot, Celine; Portet, Cristelle; Chmiola, John Journal of the American Chemical Society, Vol. 130, Issue 9 https://doi.org/10.1021/ja7106178	journal	March 2008
Three-Dimensionally Arrayed and Mutually Connected 1.2-nm Nanopores for High-Performance Electric Double Layer Capacitor Itoi, Hiroyuki; Nishihara, Hirotomo; Kogure, Taichi Journal of the American Chemical Society, Vol. 133, Issue 5 https://doi.org/10.1021/ja108315p	journal	February 2011
Ionic Liquids at Electrified Interfaces Fedorov, Maxim V.; Kornyshev, Alexei A. Chemical Reviews, Vol. 114, Issue 5 https://doi.org/10.1021/cr400374x	journal	March 2014
Physical interpretation of cyclic voltammetry for measuring electric double layer capacitances Wang, Hainan; Pilon, Laurent Electrochimica Acta, Vol. 64 https://doi.org/10.1016/j.electacta.2011.12.118	journal	March 2012
Simulations of Cyclic Voltammetry for Electric Double Layers in Asymmetric Electrolytes: A Generalized Modified Poisson–Nernst–Planck Model Wang, Hainan; Thiele, Alexander; Pilon, Laurent The Journal of Physical Chemistry C, Vol. 117, Issue 36 https://doi.org/10.1021/jp402181e	journal	August 2013
Microscopic Insights into the Electrochemical Behavior of Nonaqueous Electrolytes in Electric Double-Layer Capacitors Jiang, De-en; Wu, Jianzhong The Journal of Physical Chemistry Letters, Vol. 4, Issue 8 https://doi.org/10.1021/jz4002967	journal	March 2013
Ab initio molecular dynamics study of the Helmholtz layer formed on solid–liquid interfaces and its capacitance Ando, Yasunobu; Gohda, Yoshihiro; Tsuneyuki, Shinji Chemical Physics Letters, Vol. 556 https://doi.org/10.1016/j.cplett.2012.11.062	journal	January 2013
Molecular Simulation of Electric Double-Layer Capacitors Based on Carbon Nanotube Forests Yang, Lu; Fishbine, Brian H.; Migliori, Albert Journal of the American Chemical Society, Vol. 131, Issue 34 https://doi.org/10.1021/ja9044554	journal	September 2009
Dielectric saturation of liquid propylene carbonate in electrical energy storage applications Yang, Lu; Fishbine, Brian H.; Migliori, Albert The Journal of Chemical Physics, Vol. 132, Issue 4 https://doi.org/10.1063/1.3294560	journal	January 2010
Graphene-based supercapacitors in the parallel-plate electrode configuration: Ionic liquidsversus organic electrolytes Shim, Youngseon; Kim, Hyung J.; Jung, YounJoon Faraday Discuss., Vol. 154 https://doi.org/10.1039/c1fd00086a	journal	January 2012
Supercapacitor Capacitance Exhibits Oscillatory Behavior as a Function of Nanopore Size Feng, Guang; Cummings, Peter T. The Journal of Physical Chemistry Letters, Vol. 2, Issue 22 https://doi.org/10.1021/jz201312e	journal	October 2011
Molecular Insights into Carbon Nanotube Supercapacitors: Capacitance Independent of Voltage and Temperature Feng, Guang; Li, Song; Atchison, Jennifer S. The Journal of Physical Chemistry C, Vol. 117, Issue 18 https://doi.org/10.1021/jp403547k	journal	April 2013
Electrochemical interface between an ionic liquid and a model metallic electrode Reed, Stewart K.; Lanning, Oliver J.; Madden, Paul A. The Journal of Chemical Physics, Vol. 126, Issue 8 https://doi.org/10.1063/1.2464084	journal	February 2007
Influence of surface topology and electrostatic potential on water/electrode systems Siepmann, J. Ilja; Sprik, Michiel The Journal of Chemical Physics, Vol. 102, Issue 1 https://doi.org/10.1063/1.469429	journal	January 1995
A unified formulation of the constant temperature molecular dynamics methods Nosé, Shuichi The Journal of Chemical Physics, Vol. 81, Issue 1 https://doi.org/10.1063/1.447334	journal	July 1984
On the Ewald summation of Gaussian charges for the simulation of metallic surfaces Gingrich, Todd R.; Wilson, Mark Chemical Physics Letters, Vol. 500, Issue 1-3 https://doi.org/10.1016/j.cplett.2010.10.010	journal	November 2010
Imidazolium Ionic Liquid Interfaces with Vapor and Graphite: Interfacial Tension and Capacitance from Coarse-Grained Molecular Simulations Merlet, Céline; Salanne, Mathieu; Rotenberg, Benjamin The Journal of Physical Chemistry C, Vol. 115, Issue 33 https://doi.org/10.1021/jp205461g	journal	August 2011
On the molecular origin of supercapacitance in nanoporous carbon electrodes Merlet, Céline; Rotenberg, Benjamin; Madden, Paul A. Nature Materials, Vol. 11, Issue 4 https://doi.org/10.1038/nmat3260	journal	March 2012
New Coarse-Grained Models of Imidazolium Ionic Liquids for Bulk and Interfacial Molecular Simulations Merlet, Céline; Salanne, Mathieu; Rotenberg, Benjamin The Journal of Physical Chemistry C, Vol. 116, Issue 14 https://doi.org/10.1021/jp3008877	journal	March 2012
Influence of solvation on the structural and capacitive properties of electrical double layer capacitors Merlet, Céline; Salanne, Mathieu; Rotenberg, Benjamin Electrochimica Acta, Vol. 101 https://doi.org/10.1016/j.electacta.2012.12.107	journal	July 2013
Molecular Insights into the Potential and Temperature Dependences of the Differential Capacitance of a Room-Temperature Ionic Liquid at Graphite Electrodes Vatamanu, Jenel; Borodin, Oleg; Smith, Grant D. Journal of the American Chemical Society, Vol. 132, Issue 42 https://doi.org/10.1021/ja104273r	journal	October 2010
Molecular Dynamics Simulation Study of the Interfacial Structure and Differential Capacitance of Alkylimidazolium Bis(trifluoromethanesulfonyl)imide [C _n mim][TFSI] Ionic Liquids at Graphite Electrodes Vatamanu, Jenel; Borodin, Oleg; Bedrov, Dmitry The Journal of Physical Chemistry C, Vol. 116, Issue 14 https://doi.org/10.1021/jp301399b	journal	March 2012
Molecular Dynamics Simulation Studies of the Structure of a Mixed Carbonate/LiPF ₆ Electrolyte near Graphite Surface as a Function of Electrode Potential Vatamanu, Jenel; Borodin, Oleg; Smith, Grant D. The Journal of Physical Chemistry C, Vol. 116, Issue 1 https://doi.org/10.1021/jp2101539	journal	December 2011
Increasing Energy Storage in Electrochemical Capacitors with Ionic Liquid Electrolytes and Nanostructured Carbon Electrodes Vatamanu, Jenel; Hu, Zongzhi; Bedrov, Dmitry The Journal of Physical Chemistry Letters, Vol. 4, Issue 17 https://doi.org/10.1021/jz401472c	journal	August 2013
Computationally efficient method to calculate the Coulomb interactions in three-dimensional systems with two-dimensional periodicity Kawata, Masaaki; Mikami, Masuhiro; Nagashima, Umpei The Journal of Chemical Physics, Vol. 116, Issue 8 https://doi.org/10.1063/1.1445103	journal	February 2002
Hydration of metal surfaces can be dynamically heterogeneous and hydrophobic Limmer, David T.; Willard, Adam P.; Madden, Paul Proceedings of the National Academy of Sciences, Vol. 110, Issue 11 https://doi.org/10.1073/pnas.1301596110	journal	February 2013
Simulating Supercapacitors: Can We Model Electrodes As Constant Charge Surfaces? Merlet, Céline; Péan, Clarisse; Rotenberg, Benjamin The Journal of Physical Chemistry Letters, Vol. 4, Issue 2 https://doi.org/10.1021/jz3019226	journal	December 2012
A computer simulation study of the dielectric properties of a model of methyl cyanide: I. The rigid dipole case Edwards, Duncan M. F.; Madden, Paul A.; McDonald, Ian R. Molecular Physics, Vol. 51, Issue 5 https://doi.org/10.1080/00268978400100731	journal	April 1984
Molecular Dynamics Study on the Effect of Lewis Acid Centers in Poly(ethylene oxide)/LiClO ₄ Polymer Electrolyte Eilmes, Andrzej; Kubisiak, Piotr The Journal of Physical Chemistry B, Vol. 115, Issue 50 https://doi.org/10.1021/jp208330h	journal	December 2011
The interaction between noble gases and the basal plane surface of graphite Cole, Milton W.; Klein, James R. Surface Science, Vol. 124, Issue 2-3 https://doi.org/10.1016/0039-6028(83)90808-7	journal	January 1983
Electrostatic lattice sums for semi-infinite lattices De Leeuw, Simon W.; Perram, John W. Molecular Physics, Vol. 37, Issue 4 https://doi.org/10.1080/00268977900100951	journal	April 1979
Ewald summation for systems with slab geometry Yeh, In-Chul; Berkowitz, Max L. The Journal of Chemical Physics, Vol. 111, Issue 7 https://doi.org/10.1063/1.479595	journal	August 1999
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
Highly confined ions store charge more efficiently in supercapacitors Merlet, C.; Péan, C.; Rotenberg, B. Nature Communications, Vol. 4, Issue 1 https://doi.org/10.1038/ncomms3701	journal	October 2013
Molecular dynamics simulation of polypyrrole film in an acetonitrile solution Oliveira Costa, S. D.; López Cascales, J. J. Journal of Electroanalytical Chemistry, Vol. 644, Issue 1 https://doi.org/10.1016/j.jelechem.2010.03.022	journal	May 2010
The solvation of Li+ and Na+ in acetonitrile from ab initio-derived many-body ion–solvent potentials Spångberg, Daniel; Hermansson, Kersti Chemical Physics, Vol. 300, Issue 1-3 https://doi.org/10.1016/j.chemphys.2004.01.011	journal	May 2004
Amorphization-induced surface electronic states modulation of cobaltous oxide nanosheets for lithium-sulfur batteries Li, Ruilong; Rao, Dewei; Zhou, Jianbin Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-23349-9	journal	May 2021
Physical Interpretation of Cyclic Voltammetry for Measuring Electric Double Layer Capacitances Wang, Hainan; Pilon, Laurent ECS Meeting Abstracts, Vol. MA2011-02, Issue 11, p. 558-558 https://doi.org/10.1149/ma2011-02/11/558	journal	August 2011
The interaction between noble gases and the basal plane surface of graphite Cole, Milton W.; Klein, James R. Surface Science Letters, Vol. 124, Issue 2-3 https://doi.org/10.1016/0167-2584(83)90791-0	journal	January 1983

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