01870nas a2200229   4500008004100000022001400041245012800055210006900183260005700252300001200309490000700321520101000328653002601338653001801364653002301382653003401405100001601439700002001455700001501475700002301490856012701513       2013                        eng d  a1610-294000aCharacterization of the structures and dynamics of phosphoric acid doped benzimidazole mixtures: a molecular dynamics study0 aCharacterization of the structures and dynamics of phosphoric ac  a233 SPRING ST, NEW YORK, NY 10013 USAbSPRINGERcJAN  a109-1180 v193 a<p>Benzimidazole-based polymer membranes like poly(2,5-benzimidazole) (ABPBI) doped with phosphoric acid (PA) are electrolytes that exhibit high proton conductivity in fuel cells at elevated temperatures. The benzimidazole (BI) moiety is an important constituent of these membranes, so the present work was performed in order to achieve a molecular understanding of the BI-PA interactions in the presence of varying levels of the PA dopant, using classical molecular dynamics (MD) simulations. The various hydrogen-bonding interactions, as characterized based on structural properties and hydrogen-bond lifetime calculations, show that both BI and PA molecules exhibit dual proton-acceptor/donor functionality. An examination of diffusion coefficients showed that the diffusion of BI decreases with increasing PA uptake, whereas the diffusion of PA slightly increases. The hydrogen-bond lifetime calculations pointed to the existence of competitive hydrogen bonding between various sites in BI and PA.</p>10aDiffusion coefficient10aHydrogen bond10amolecular dynamics10aRadial distribution functions1 aMore, Minal1 aPahari, Swagata1 aRoy, Sudip1 aVenkatnathan, Arun  uhttps://library.ncl.res.in/content/characterization-structures-and-dynamics-phosphoric-acid-doped-benzimidazole-mixtures-0