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Molecular Dynamics Simulations of Electrochemical Energy Storage Devices

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Physical Multiscale Modeling and Numerical Simulation of Electrochemical Devices for Energy Conversion and Storage

Part of the book series: Green Energy and Technology ((GREEN))

Abstract

Many modelling problems in materials science involve finite temperature simulations with a realistic representation of the interatomic interactions. These problems often necessitate the use of large simulation cells or long run times, which puts them outside the range of direct first-principles simulation. This is particularly the case for energy storage systems, such as batteries or supercapacitors. For battery materials, it is possible to introduce polarizable potentials for the interactions, in which additional degrees of freedom provide a representation of the response of the electronic structure of the ions to their changing coordination environments. Such force field can be built on a purely first principles basis. Here we discuss the example of a Li-ion conductor, and we show how the long molecular dynamics simulations are useful for characterizing accurately the conduction mechanism. In particular, strong cooperative effects are observed, which impact strongly the electrical conductivity of the material. In the case of supercapacitors, the full electrochemical device can be modelled. However, this leads to very large simulation cell, which does not allow using polarizable force fields for the electrolytes. For the electrodes, fluctuating charges are used in order to maintain a constant electric potential as in electrochemical experiments. These simulations have allowed for a deep understanding of the charging mechanism of supercapacitors. In particular, the desolvation of the ions inside the porous carbon electrodes and the fast dynamic of charging can now be understood at the molecular scale.

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Notes

  1. 1.

    These simulations were run on 64 × 2.66 GHz Intel cores for about 3 days.

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Authors and Affiliations

  1. Department of Nuclear Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA, USA

    Dario Marrocchelli

  2. Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK

    Céline Merlet

  3. Sorbonne University, UPMC Univ Paris 06, UMR 8234, PHENIX, 75005, Paris, France

    Mathieu Salanne

  4. Réseau sur le Stockage Electrochimique de l’Energie (RS2E), FR CNRS 3459, 80039, Amiens Cedex, France

    Mathieu Salanne

Authors
  1. Dario Marrocchelli
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  2. Céline Merlet
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  3. Mathieu Salanne
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Correspondence to Mathieu Salanne .

Editor information

Editors and Affiliations

  1. Laboratoire de Réactivité et Chimie des Solides, Université de Picardie Jules Verne and CNRS, Amiens, France

    Alejandro A. Franco

  2. Institut Charles Gerhardt CNRS, Université Montpellier, Montpellier, France

    Marie Liesse Doublet

  3. Offenburg University of Applied Sciences, Offenburg, Germany

    Wolfgang G. Bessler

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© 2016 Springer-Verlag London

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Marrocchelli, D., Merlet, C., Salanne, M. (2016). Molecular Dynamics Simulations of Electrochemical Energy Storage Devices. In: Franco, A., Doublet, M., Bessler, W. (eds) Physical Multiscale Modeling and Numerical Simulation of Electrochemical Devices for Energy Conversion and Storage. Green Energy and Technology. Springer, London. https://doi.org/10.1007/978-1-4471-5677-2_3

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  • DOI: https://doi.org/10.1007/978-1-4471-5677-2_3

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