Molecular Modeling for Calculation of Mechanical Properties of Polyaniline-Carbon-Nanotubes

Atomistic models of polyaniline (PANI)-single walled carbon nanotubes (CNTs) were built in order to assess the effect of quantity and quality of CNTs and temperature on the calculated mechanical properties of PANI. Three different types of CNTs were considered: single walled carbon nanotubes m-polyaminobenzene sulfonic acid functionalized (CNTs-PABS), single walled carbon nanotubes octadecylamine functionalized (CNTs-ODA) and single walled carbon nanotubes carboxylic acid functionalized (CNTs-CX). Atomistic models were built for PANI-functionalized CNTs with a range of CNTs content, contained within periodic boundary conditions and were subject of multistage equilibration procedure. In order to test the mechanical behaviour of the models virtual uniaxial traction tests along the three perpendicular edges of the models were performed. The Young’s moduli generally increased with increasing of CNTs content and values range from 0.48 GPa in the case of pure PANI to 1.35–1.83 GPa in the case of PANI-CNTs-PABS composite system.