Please use this identifier to cite or link to this item: http://dr.iiserpune.ac.in:8080/xmlui/handle/123456789/4860
Title: Computational investigation of a protic ionic liquid doped poly-benzimidazole fuel cell electrolyte
Authors: PANT, RAKESH
Sengupta, Soumyadipta
Lyulin, Alexey V.
VENKATNATHAN, ARUN
Dept. of Chemistry
Keywords: Ionic liquids
Molecular dynamics
Radial distribution function
Diffusion coefficient
Ionic conductivity
TOC-JUL-2020
2020
2020-JUL-WEEK1
Issue Date: Sep-2020
Publisher: Elsevier B.V.
Citation: Journal of Molecular Liquids, 314.
Abstract: In this investigation, the structure and dynamics of N,N-diethyl-N-methylammonium triflate, ([dema][TfO]) Protic Ionic Liquid (IL) doped polybenzimidazole as a fuel cell electrolyte is explored, via molecular-dynamics simulations. The effect of IL wt% and temperature on ion-ion and ion-PBI interactions, diffusion coefficients of ions and ionic conductivities are calculated. The simulations predict anions of the IL preferably interact with the interactions site on the PBI, which leads to relatively smaller contribution to ionic conductivity. The ion-ion interactions increase with IL wt% with an opposite trend seen in ion-PBI interactions. The simulated ionic conductivity shows a significant increase at higher IL wt% and temperature and is in qualitative agreement with experimental ionic conductivity.
URI: http://dr.iiserpune.ac.in:8080/xmlui/handle/123456789/4860
https://doi.org/10.1016/j.molliq.2020.113686
ISSN: 0167-7322
Appears in Collections:JOURNAL ARTICLES

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