Molecular modeling of the conductivity changes of the emeraldine base polyaniline due to protonic acid doping

We propose a molecular modeling strategy, which is capable of predicting the conductivity change of emeraldine base polyaniline polymer due to different degree of protonic acid doping. The method is comprised of two key steps: (1) generating the amorphous unit cells with given number of polymer molecules and different concentration of H⁺ ions by Monte Carlo algorithm; (2) modeling the doping chemical reaction by using a scripted loop control molecular mechanics/molecular dynamics simulation. This modeling strategy can be used for optimal/robust selection and design of conductive polymers for various applications.