skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Authors:
; ; ; ;
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Molecularly Engineered Energy Materials (MEEM)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1384655
DOE Contract Number:  
SC0001342
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 141; Journal Issue: 18; 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; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
solar (photovoltaic), energy storage (including batteries and capacitors), charge transport, membrane, materials and chemistry by design, synthesis (novel materials), synthesis (self-assembly), synthesis (scalable processing)

Citation Formats

Wang, Zhenxing, Yang, Yang, Olmsted, David L., Asta, Mark, and Laird, Brian B. Evaluation of the constant potential method in simulating electric double-layer capacitors. United States: N. p., 2014. Web. doi:10.1063/1.4899176.
Wang, Zhenxing, Yang, Yang, Olmsted, David L., Asta, Mark, & Laird, Brian B. Evaluation of the constant potential method in simulating electric double-layer capacitors. United States. doi:10.1063/1.4899176.
Wang, Zhenxing, Yang, Yang, Olmsted, David L., Asta, Mark, and Laird, Brian B. Fri . "Evaluation of the constant potential method in simulating electric double-layer capacitors". United States. doi:10.1063/1.4899176.
@article{osti_1384655,
title = {Evaluation of the constant potential method in simulating electric double-layer capacitors},
author = {Wang, Zhenxing and Yang, Yang and Olmsted, David L. and Asta, Mark and Laird, Brian B.},
abstractNote = {},
doi = {10.1063/1.4899176},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 18,
volume = 141,
place = {United States},
year = {2014},
month = {11}
}

Works referenced in this record:

A computer simulation study of the dielectric properties of a model of methyl cyanide: I. The rigid dipole case
journal, April 1984

  • Edwards, Duncan M. F.; Madden, Paul A.; McDonald, Ian R.
  • Molecular Physics, Vol. 51, Issue 5
  • DOI: 10.1080/00268978400100731

Molecular dynamics simulation of polypyrrole film in an acetonitrile solution
journal, May 2010


Simulations of Cyclic Voltammetry for Electric Double Layers in Asymmetric Electrolytes: A Generalized Modified Poisson–Nernst–Planck Model
journal, August 2013

  • Wang, Hainan; Thiele, Alexander; Pilon, Laurent
  • The Journal of Physical Chemistry C, Vol. 117, Issue 36
  • DOI: 10.1021/jp402181e

Three-Dimensionally Arrayed and Mutually Connected 1.2-nm Nanopores for High-Performance Electric Double Layer Capacitor
journal, February 2011

  • Itoi, Hiroyuki; Nishihara, Hirotomo; Kogure, Taichi
  • Journal of the American Chemical Society, Vol. 133, Issue 5
  • DOI: 10.1021/ja108315p

Ab initio molecular dynamics study of the Helmholtz layer formed on solid–liquid interfaces and its capacitance
journal, January 2013


Imidazolium Ionic Liquid Interfaces with Vapor and Graphite: Interfacial Tension and Capacitance from Coarse-Grained Molecular Simulations
journal, August 2011

  • Merlet, Céline; Salanne, Mathieu; Rotenberg, Benjamin
  • The Journal of Physical Chemistry C, Vol. 115, Issue 33
  • DOI: 10.1021/jp205461g

Hydration of metal surfaces can be dynamically heterogeneous and hydrophobic
journal, February 2013

  • Limmer, David T.; Willard, Adam P.; Madden, Paul
  • Proceedings of the National Academy of Sciences, Vol. 110, Issue 11
  • DOI: 10.1073/pnas.1301596110

Simulating Supercapacitors: Can We Model Electrodes As Constant Charge Surfaces?
journal, December 2012

  • Merlet, Céline; Péan, Clarisse; Rotenberg, Benjamin
  • The Journal of Physical Chemistry Letters, Vol. 4, Issue 2
  • DOI: 10.1021/jz3019226

Challenges Facing Lithium Batteries and Electrical Double-Layer Capacitors
journal, September 2012

  • Choi, Nam-Soon; Chen, Zonghai; Freunberger, Stefan A.
  • Angewandte Chemie International Edition, Vol. 51, Issue 40
  • DOI: 10.1002/anie.201201429

Graphene nanoarchitecture in batteries
journal, January 2014

  • Wei, Di; Astley, Michael R.; Harris, Nadine
  • Nanoscale, Vol. 6, Issue 16
  • DOI: 10.1039/C4NR02089H

Rapid calculation of two-dimensional Ewald summation
journal, May 2001


Microscopic Insights into the Electrochemical Behavior of Nonaqueous Electrolytes in Electric Double-Layer Capacitors
journal, March 2013

  • Jiang, De-en; Wu, Jianzhong
  • The Journal of Physical Chemistry Letters, Vol. 4, Issue 8
  • DOI: 10.1021/jz4002967

Increasing Energy Storage in Electrochemical Capacitors with Ionic Liquid Electrolytes and Nanostructured Carbon Electrodes
journal, August 2013

  • Vatamanu, Jenel; Hu, Zongzhi; Bedrov, Dmitry
  • The Journal of Physical Chemistry Letters, Vol. 4, Issue 17
  • DOI: 10.1021/jz401472c

Ionic Liquids at Electrified Interfaces
journal, March 2014

  • Fedorov, Maxim V.; Kornyshev, Alexei A.
  • Chemical Reviews, Vol. 114, Issue 5
  • DOI: 10.1021/cr400374x

Molecular Dynamics Study on the Effect of Lewis Acid Centers in Poly(ethylene oxide)/LiClO 4 Polymer Electrolyte
journal, December 2011

  • Eilmes, Andrzej; Kubisiak, Piotr
  • The Journal of Physical Chemistry B, Vol. 115, Issue 50
  • DOI: 10.1021/jp208330h

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995


Charge Fluctuations in Nanoscale Capacitors
journal, September 2013


Physical interpretation of cyclic voltammetry for measuring electric double layer capacitances
journal, March 2012


On the molecular origin of supercapacitance in nanoporous carbon electrodes
journal, March 2012

  • Merlet, Céline; Rotenberg, Benjamin; Madden, Paul A.
  • Nature Materials, Vol. 11, Issue 4
  • DOI: 10.1038/nmat3260

Ewald summation for systems with slab geometry
journal, August 1999

  • Yeh, In-Chul; Berkowitz, Max L.
  • The Journal of Chemical Physics, Vol. 111, Issue 7
  • DOI: 10.1063/1.479595

New Coarse-Grained Models of Imidazolium Ionic Liquids for Bulk and Interfacial Molecular Simulations
journal, March 2012

  • Merlet, Céline; Salanne, Mathieu; Rotenberg, Benjamin
  • The Journal of Physical Chemistry C, Vol. 116, Issue 14
  • DOI: 10.1021/jp3008877

Computationally efficient method to calculate the Coulomb interactions in three-dimensional systems with two-dimensional periodicity
journal, February 2002

  • Kawata, Masaaki; Mikami, Masuhiro; Nagashima, Umpei
  • The Journal of Chemical Physics, Vol. 116, Issue 8
  • DOI: 10.1063/1.1445103

The solvation of Li+ and Na+ in acetonitrile from ab initio-derived many-body ion–solvent potentials
journal, May 2004


Molecular Insights into the Potential and Temperature Dependences of the Differential Capacitance of a Room-Temperature Ionic Liquid at Graphite Electrodes
journal, October 2010

  • Vatamanu, Jenel; Borodin, Oleg; Smith, Grant D.
  • Journal of the American Chemical Society, Vol. 132, Issue 42
  • DOI: 10.1021/ja104273r

Electrochemical properties of novel ionic liquids for electric double layer capacitor applications
journal, September 2004


Dielectric saturation of liquid propylene carbonate in electrical energy storage applications
journal, January 2010

  • Yang, Lu; Fishbine, Brian H.; Migliori, Albert
  • The Journal of Chemical Physics, Vol. 132, Issue 4
  • DOI: 10.1063/1.3294560

Electrostatic lattice sums for semi-infinite lattices
journal, April 1979


Molecular Dynamics Simulation Studies of the Structure of a Mixed Carbonate/LiPF 6 Electrolyte near Graphite Surface as a Function of Electrode Potential
journal, December 2011

  • Vatamanu, Jenel; Borodin, Oleg; Smith, Grant D.
  • The Journal of Physical Chemistry C, Vol. 116, Issue 1
  • DOI: 10.1021/jp2101539

Highly confined ions store charge more efficiently in supercapacitors
journal, October 2013

  • Merlet, C.; Péan, C.; Rotenberg, B.
  • Nature Communications, Vol. 4, Issue 1
  • DOI: 10.1038/ncomms3701

Capacitance of carbon-based electrical double-layer capacitors
journal, February 2014

  • Ji, Hengxing; Zhao, Xin; Qiao, Zhenhua
  • Nature Communications, Vol. 5, Issue 1
  • DOI: 10.1038/ncomms4317

Graphene-based supercapacitors in the parallel-plate electrode configuration: Ionic liquidsversus organic electrolytes
journal, January 2012

  • Shim, Youngseon; Kim, Hyung J.; Jung, YounJoon
  • Faraday Discuss., Vol. 154
  • DOI: 10.1039/c1fd00086a

Ionic liquids containing the tetrafluoroborate anion have the best performance and stability for electric double layer capacitor applications
journal, November 2006


Supercapacitor Capacitance Exhibits Oscillatory Behavior as a Function of Nanopore Size
journal, October 2011

  • Feng, Guang; Cummings, Peter T.
  • The Journal of Physical Chemistry Letters, Vol. 2, Issue 22
  • DOI: 10.1021/jz201312e

A unified formulation of the constant temperature molecular dynamics methods
journal, July 1984

  • Nosé, Shuichi
  • The Journal of Chemical Physics, Vol. 81, Issue 1
  • DOI: 10.1063/1.447334

Relation between the Ion Size and Pore Size for an Electric Double-Layer Capacitor
journal, March 2008

  • Largeot, Celine; Portet, Cristelle; Chmiola, John
  • Journal of the American Chemical Society, Vol. 130, Issue 9
  • DOI: 10.1021/ja7106178

On the Ewald summation of Gaussian charges for the simulation of metallic surfaces
journal, November 2010


Influence of surface topology and electrostatic potential on water/electrode systems
journal, January 1995

  • Siepmann, J. Ilja; Sprik, Michiel
  • The Journal of Chemical Physics, Vol. 102, Issue 1
  • DOI: 10.1063/1.469429

Molecular Insights into Carbon Nanotube Supercapacitors: Capacitance Independent of Voltage and Temperature
journal, April 2013

  • Feng, Guang; Li, Song; Atchison, Jennifer S.
  • The Journal of Physical Chemistry C, Vol. 117, Issue 18
  • DOI: 10.1021/jp403547k

Electrochemical interface between an ionic liquid and a model metallic electrode
journal, February 2007

  • Reed, Stewart K.; Lanning, Oliver J.; Madden, Paul A.
  • The Journal of Chemical Physics, Vol. 126, Issue 8
  • DOI: 10.1063/1.2464084

Influence of solvation on the structural and capacitive properties of electrical double layer capacitors
journal, July 2013


Molecular Simulation of Electric Double-Layer Capacitors Based on Carbon Nanotube Forests
journal, September 2009

  • Yang, Lu; Fishbine, Brian H.; Migliori, Albert
  • Journal of the American Chemical Society, Vol. 131, Issue 34
  • DOI: 10.1021/ja9044554

The interaction between noble gases and the basal plane surface of graphite
journal, January 1983


Insertion-Type Electrodes for Nonaqueous Li-Ion Capacitors
journal, July 2014

  • Aravindan, Vanchiappan; Gnanaraj, Joe; Lee, Yun-Sung
  • Chemical Reviews, Vol. 114, Issue 23
  • DOI: 10.1021/cr5000915

    Works referencing / citing this record:

    Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions
    journal, February 2018

    • Chaudhari, Mangesh I.; Muralidharan, Ajay; Pratt, Lawrence R.
    • Topics in Current Chemistry, Vol. 376, Issue 2
    • DOI: 10.1007/s41061-018-0187-2