02009nas a2200205   4500008004100000022001400041245015300055210006900208260007100277300001400348490000800362520117500370100002001545700003001565700002501595700001601620700002301636700001501659856012901674       2012                        eng d  a1520-610600aMolecular dynamics simulation of phosphoric acid doped monomer of polybenzimidazole: a potential component polymer electrolyte membrane of fuel cell0 aMolecular dynamics simulation of phosphoric acid doped monomer o  a1155 16TH ST, NW, WASHINGTON, DC 20036 USAbAMER CHEMICAL SOCcJUN  a7357-73660 v1163 a<p>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.</p>1 aPahari, Swagata1 aChoudhury, Chandan, Kumar1 aPandey, Prithvi, Raj1 aMore, Minal1 aVenkatnathan, Arun1 aRoy, Sudip  uhttps://library.ncl.res.in/content/molecular-dynamics-simulation-phosphoric-acid-doped-monomer-polybenzimidazole-potential-001762nas a2200169   4500008004100000022001400041245013600055210006900191260007100260300001400331490000700345520105000352100002401402700003001426700001501456856012101471       2013                        eng d  a0024-929700aMorphology and dynamics of carbon nanotube in polycarbonate carbon nanotube composite from dissipative particle dynamics simulation0 aMorphology and dynamics of carbon nanotube in polycarbonate carb  a1155 16TH ST, NW, WASHINGTON, DC 20036 USAbAMER CHEMICAL SOCcMAY  a3631-36380 v463 a<p>Morphology and dynamics of carbon nanotube (CNT) in polycarbonate matrix with different mixing ratios are studied in mesoscale by using dissipative particle dynamics (DPD). We have used atomistic simulation to derive necessary interaction parameter for mesoscale DPD simulation for polycarbonate nanotube composite using Flory-Huggins theory. The diffusion and morphology of nanotubes in different concentrations (2%, 5%, 10%) are investigated. Diffusivity of nano tubes in polymer matrices is explored at different temporal regimes of simulation. Diffusion of nanotubes becomes significantly slow when bundling of nanotubes takes place. The bundle formation of nanotubes is observed in all of three mixtures with varying degrees of assembling and alignment Bundle size analysis is performed to study the extent of bundling affinity of CNTs in different filler concentrations. Size of the bundles of nanotubes is more in higher nanotube concentrations. In the 10% mixture percolation network is found to be formed by bundles of nanotubes.</p>1 aChakraborty, Souvik1 aChoudhury, Chandan, Kumar1 aRoy, Sudip  uhttps://library.ncl.res.in/content/morphology-and-dynamics-carbon-nanotube-polycarbonate-carbon-nanotube-composite-0