Abstract
Atomistic molecular modeling based on forcefield simulations, dissipative particle dynamics (DPD) mesoscale computational method and electrochemical techniques are here used to investigate the mechanical properties, structural morphology and electrochemical response of poly(pyrrole) (PPY )- poly(aniline) (PANI) conductive polymer composite. Computational bulk models of PPY-PANI were implemented at atomistic- and meso-scale and composite films were made available by electropolymerisation on platinum support. Further data concerning mechanical properties, structural morphology and electrochemical response of PPY-PANI composite films were collected by means of in silico investigations, scanning electron microscopy (SEM) and cyclic voltammetry (CV). Both approaches showed that the new formed composite material behave as new material with enhanced characteristics when compared with single component. Concerning material morphology and mechanical properties, simulated bulk systems were homogeneous and their Young’s moduli ranged from 0.04 to 0.475 GPa depending on the material composition. Based on CV measurements, it is stated that the electrochemical activity, reversibility, electrical conductivity and cycle-life stability of the PANI-PPY composite is significantly higher than the pure conducting polymer. Keywords: PPY-PANI films, atomistic- and meso-scale modeling, mechanical testing, electrochemical properties