Molecular modeling of the conductivity changes of the emeraldine base polyaniline due to protonic acid doping
conference paper
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. © 2012 IEEE.
TNO Identifier
460786
ISBN
9781467315128
Article nr.
6191741
Source title
2012 13th International Thermal, Mechanical and Multi-Physics Simulation and Experiments in Microelectronics and Microsystems, EuroSimE 2012, 16 April 2012 through 18 April 2012, Cascais
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