Molecular dynamics simulation of diffusion and sorption of water in conducting polyaniline

• Published in: The Journal of chemical physics Vol. 126; no. 12; pp. 124903 - 124903-7
• Main Authors: Ostwal, Mayur M., Tsotsis, Theodore T., Sahimi, Muhammad
• Format: Journal Article
• Language: English
• Published: United States American Institute of Physics 28.03.2007

Energy minimization and molecular dynamics simulations are used to develop, for the first time, atomistic models of HCl- and HBr-doped conducting polyanilines, in order to study diffusion and adsorption of water vapor in the polymers. Various morphological properties of the polymers are computed, in...