Molecular dynamics simulation of phosphoric acid doped monomer of polybenzimidazole: a potential component polymer electrolyte membrane of fuel cell

TitleMolecular dynamics simulation of phosphoric acid doped monomer of polybenzimidazole: a potential component polymer electrolyte membrane of fuel cell
Publication TypeJournal Article
Year of Publication2012
AuthorsPahari, S, Choudhury, CKumar, Pandey, PRaj, More, M, Venkatnathan, A, Roy, S
JournalJournal of Physical Chemistry B
Volume116
Issue24
Pagination7357-7366
Date PublishedJUN
ISSN1520-6106
Abstract

Phosphoric acid doped polybenzimidazole is promising electrolyte membranes for high temperature (100 degrees C and above) fuel cells. Proton conduction is governed by the amount of phosphoric acid content in the polymer membrane. In this present work, we perform molecular dynamics simulations on phosphoric acid doped 2-phenyl-1H,1'H-5,5'-bibenzo[d]imidazole (monomer unit of polybenzimidazole) to characterize the structural and dynamical properties at varying phosphoric acid content and temperature. From the structural analysis, we have predicted the arrangement of the phosphoric acids, formation of H-bonds in the system, and the contribution of different atoms toward H-bonding. We have also examined the stacking of 2-phenyl-1H,1'H-5,5'-bibenzo[d]imidazole molecules and how their arrangement changes with the increasing amount of PA in the system with the help of cluster analysis. From the molecular dynamics simulation conducted at different temperatures and phosphoric acid doping level, we have predicted the diffusion of phosphoric acid and monomer. As a dynamic quantity, we have also calculated ring flipping of the imidazole ring of the monomer.

DOI10.1021/jp301117m
Type of Journal (Indian or Foreign)Foreign
Impact Factor (IF)3.607
Divison category: 
Physical and Materials Chemistry