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Influence of different carbon nanotubes on the mechanical properties of polyaniline nanocomposite – multiscale molecular modeling

M. IONITA1,* , V. CIUPINA2, E. VASILE3

Affiliation

  1. University Politehnica of Bucharest, Bucharest, 060042, Romania
  2. Ovidius University of Constanţa,Constanta, 900527, Romania
  3. Metav-CD, Bucharest, 020011, Romania

Abstract

In this work we present a computational routine based on molecular mechanics, dynamics and dissipative particle dynamics to predict mechanical properties and morphology of polyaniline (PANI), PANI-single walled carbon nanotubes octadecylamine (SWCNTs-ODA) functionalized and PANI-SWCNTs carboxylic acid (SWCNTs-CA) functionalized composite systems. Computational models of PANI-SWCNTs-ODA and PANI-SWCNTs-CA were implemented at atomistic and meso-scale. Computational results clearly confirmed that SWCNTs-ODA and SWCNTs-CA are properly dispersed and have beneficial effect on PANI mechanical properties. The Young’s moduli generally increased with increasing SWCNTs content and values range from 2.77 GPa in the case of pure PANI to 7.39-9.31 GPa in the case of PANI-SWCNTs-PABS composite system..

Keywords

Multiscale molecular modelling, Polyaniline, Single walled carbon nanotubes, Mechanical properties.

Submitted at: July 14, 2011
Accepted at: July 25, 2011

Citation

M. IONITA, V. CIUPINA, E. VASILE, Influence of different carbon nanotubes on the mechanical properties of polyaniline nanocomposite – multiscale molecular modeling, Journal of Optoelectronics and Advanced Materials Vol. 13, Iss. 7, pp. 769-775 (2011)