01939nas a2200157   4500008004100000022001400041245011500055210006900170260012500239300001100364490000800375520123400383100002001617700001501637856012901652       2013                        eng d  a0021-960600aEvidence and characterization of dynamic heterogeneity in binary mixtures of phosphoric acid and benzimidazole0 aEvidence and characterization of dynamic heterogeneity in binary  aCIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USAbAMER INST PHYSICScOCT  a1547010 v1393 a<p>We report here anomalous diffusions of components in mixtures of monomer of polybenzimidazole, i.e., 2-phenyl-1H, 1'H-5,5'-bibenzo[d] imidazole (BI) and phosphoric acid (PA) from molecular dynamics simulations. We have observed initial drop and further increase in self-diffusion constant for both monomer molecule (BI) and PA with gradual increase in PA concentration. The origin of such anomalous diffusion is identified in this work, which happens to be the presence of dynamic heterogeneity in each component of the binary mixture. We characterized microscopic picture of dynamical heterogeneity by finding correlation between dynamical heterogeneity and structural arrangement among the components of the binary system. Different types of H-bonding arrangements in the BI-PA systems at different concentration of PA are observed. The stability of the H-bonded network consisting of different types of H-bonds between BI and PA in the system has been studied by calculating the lifetime of various H-bonds. The results indicate that there are fast and slow moving PA molecules in the mixtures because of coexistence of different types of hydrogen bonds among the components of the mixture. (C) 2013 AIP Publishing LLC.</p>1 aPahari, Swagata1 aRoy, Sudip  uhttps://library.ncl.res.in/content/evidence-and-characterization-dynamic-heterogeneity-binary-mixtures-phosphoric-acid-and-0