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Multi-scale modelling of supercapacitors: From molecular simulations to a transmission line model.

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Title: Multi-scale modelling of supercapacitors: From molecular simulations to a transmission line model.
Authors: Pean, C.1,2,3, Rotenberg, B.1,3, Simon, P.2,3, Salanne, M.1,3,4 mathieu.salanne@upmc.fr
Source: Journal of Power Sources. Sep2016, Vol. 326, p680-685. 6p.
Subjects: Supercapacitors, Molecular dynamics, Nanoporous materials, Acetonitrile, Non-equilibrium reactions, Electrochemical analysis
Abstract: We perform molecular dynamics simulations of a typical nanoporous-carbon based supercapacitor. The organic electrolyte consists in 1-ethyl-3-methylimidazolium and hexafluorophosphate ions dissolved in acetonitrile. We simulate systems at equilibrium, for various applied voltages. This allows us to determine the relevant thermodynamic (capacitance) and transport (in-pore resistivities) properties. These quantities are then injected in a transmission line model for testing its ability to predict the charging properties of the device. The results from this macroscopic model are in good agreement with non-equilibrium molecular dynamics simulations, which validates its use for interpreting electrochemical impedance experiments. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Power Sources is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
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Header DbId: egs
DbLabel: Engineering Source
An: 117268495
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
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  Data: Multi-scale modelling of supercapacitors: From molecular simulations to a transmission line model.
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  Data: <searchLink fieldCode="AR" term="%22Pean%2C+C%2E%22">Pean, C.</searchLink><relatesTo>1,2,3</relatesTo><br /><searchLink fieldCode="AR" term="%22Rotenberg%2C+B%2E%22">Rotenberg, B.</searchLink><relatesTo>1,3</relatesTo><br /><searchLink fieldCode="AR" term="%22Simon%2C+P%2E%22">Simon, P.</searchLink><relatesTo>2,3</relatesTo><br /><searchLink fieldCode="AR" term="%22Salanne%2C+M%2E%22">Salanne, M.</searchLink><relatesTo>1,3,4</relatesTo><i> mathieu.salanne@upmc.fr</i>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Power+Sources%22">Journal of Power Sources</searchLink>. Sep2016, Vol. 326, p680-685. 6p.
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  Data: <searchLink fieldCode="DE" term="%22Supercapacitors%22">Supercapacitors</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+dynamics%22">Molecular dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Nanoporous+materials%22">Nanoporous materials</searchLink><br /><searchLink fieldCode="DE" term="%22Acetonitrile%22">Acetonitrile</searchLink><br /><searchLink fieldCode="DE" term="%22Non-equilibrium+reactions%22">Non-equilibrium reactions</searchLink><br /><searchLink fieldCode="DE" term="%22Electrochemical+analysis%22">Electrochemical analysis</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: We perform molecular dynamics simulations of a typical nanoporous-carbon based supercapacitor. The organic electrolyte consists in 1-ethyl-3-methylimidazolium and hexafluorophosphate ions dissolved in acetonitrile. We simulate systems at equilibrium, for various applied voltages. This allows us to determine the relevant thermodynamic (capacitance) and transport (in-pore resistivities) properties. These quantities are then injected in a transmission line model for testing its ability to predict the charging properties of the device. The results from this macroscopic model are in good agreement with non-equilibrium molecular dynamics simulations, which validates its use for interpreting electrochemical impedance experiments. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of Power Sources is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
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      – Type: doi
        Value: 10.1016/j.jpowsour.2016.03.095
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      – Code: eng
        Text: English
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      Pagination:
        PageCount: 6
        StartPage: 680
    Subjects:
      – SubjectFull: Supercapacitors
        Type: general
      – SubjectFull: Molecular dynamics
        Type: general
      – SubjectFull: Nanoporous materials
        Type: general
      – SubjectFull: Acetonitrile
        Type: general
      – SubjectFull: Non-equilibrium reactions
        Type: general
      – SubjectFull: Electrochemical analysis
        Type: general
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      – TitleFull: Multi-scale modelling of supercapacitors: From molecular simulations to a transmission line model.
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            – D: 15
              M: 09
              Text: Sep2016
              Type: published
              Y: 2016
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              Value: 326
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