Title :
Molecular modeling of the conductivity changes of the emeraldine base polyaniline due to protonic acid doping
Author :
Chen, Xianping ; Yuan, Cadmus A. ; Wong, Cell K Y ; Zhang, Guoqi
Author_Institution :
Dept. of Precision & Microsyst. Eng., Delft Univ. of Technol., Delft, Netherlands
Abstract :
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.
Keywords :
Monte Carlo methods; conducting polymers; doping profiles; molecular dynamics method; polymer structure; Monte Carlo algorithm; amorphous unit cells; conductive polymers; conductivity changes; doping chemical reaction; emeraldine base polyaniline polymer; molecular dynamics simulation; molecular modeling strategy; optimal selection; polymer molecules; protonic acid doping; robust selection; scripted loop control molecular mechanics; Biological system modeling; Biosensors; Charge carriers; Polymers; Predictive models;
Conference_Titel :
Thermal, Mechanical and Multi-Physics Simulation and Experiments in Microelectronics and Microsystems (EuroSimE), 2012 13th International Conference on
Conference_Location :
Cascais
Print_ISBN :
978-1-4673-1512-8
DOI :
10.1109/ESimE.2012.6191741
