A Gibbs-ensemble based technique for Monte Carlo simulation of electric double layer capacitors (EDLC) at constant voltage
Data(s) |
2014
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Resumo |
Current methods for molecular simulations of Electric Double Layer Capacitors (EDLC) have both the electrodes and the electrolyte region in a single simulation box. This necessitates simulation of the electrode-electrolyte region interface. Typical capacitors have macroscopic dimensions where the fraction of the molecules at the electrode-electrolyte region interface is very low. Hence, large systems sizes are needed to minimize the electrode-electrolyte region interfacial effects. To overcome these problems, a new technique based on the Gibbs Ensemble is proposed for simulation of an EDLC. In the proposed technique, each electrode is simulated in a separate simulation box. Application of periodic boundary conditions eliminates the interfacial effects. This in addition to the use of constant voltage ensemble allows for a more convenient comparison of simulation results with experimental measurements on typical EDLCs. (C) 2014 AIP Publishing LLC. |
Formato |
application/pdf |
Identificador |
http://eprints.iisc.ernet.in/49313/1/jl_che_phy_140-17_2014.pdf Punnathanam, Sudeep N (2014) A Gibbs-ensemble based technique for Monte Carlo simulation of electric double layer capacitors (EDLC) at constant voltage. In: JOURNAL OF CHEMICAL PHYSICS, 140 (17). |
Publicador |
AMER INST PHYSICS |
Relação |
http://dx.doi.org/10.1063/1.4873707 http://eprints.iisc.ernet.in/49313/ |
Palavras-Chave | #Chemical Engineering |
Tipo |
Journal Article PeerReviewed |