Molecular Dynamics Simulations of Electrochemical Energy Storage Devices

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


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.


Ionic Liquid Molecular Dynamics Simulation Density Functional Theory Calculation Porous Carbon Nanoporous Carbon 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.


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Copyright information

© Springer-Verlag London 2016

Authors and Affiliations

  1. 1.Department of Nuclear Science and EngineeringMassachusetts Institute of TechnologyCambridgeUSA
  2. 2.Department of ChemistryUniversity of CambridgeCambridgeUK
  3. 3.Sorbonne UniversityUPMC Univ Paris 06ParisFrance
  4. 4.Réseau sur le Stockage Electrochimique de l’Energie (RS2E)Amiens CedexFrance

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