P1.9.15 Molecular Modeling of Protonic Acid Doping of Emeraldine Base Polyaniline for Chemical Sensing Applications

Cell K. Y. Wong, Xianping Chen, Cadmus A. Yuan & Guoqi Zhang
A combined molecular mechanics and molecular dynamics simulation techniques has been used to modeling the protonic acid doping of emeraldine base polyaniline. The molecular model, which is capable of representing the polyaniline doping with the aqueous hydrochloric acid, was built by Monte Carlo method. The doping process is modeled by a scripted loop control simulation using a doping distance criterion. The radial distribution functions of doped emeraldine salt and the relationships including pKa/pH and doping...