10.1007/s40089-014-0112-9

A molecular dynamics simulation to investigate the thermal properties of SWCNT/poly(phenylenesulfone) nanocomposites

HTML PDF
  • Siavash Taheri1,
  • Muhammad Shadman*2,
  • Zohreh Ahadi1,
  • Farid Asgari1,
  • Hossein Mighani3,
  1. Department of Science and Engineering, Abhar Branch, Islamic Azad University, Abhar, IR
  2. Department of Chemistry, Faculty of Science, University of Zanjan, Zanjan, IR
  3. Department of Chemistry, Golestan University, Gorgan, IR
Cover Image

Published in Issue 2014-07-25

How to Cite

Taheri, S., Shadman, M., Ahadi, Z., Asgari, F., & Mighani, H. (2014). A molecular dynamics simulation to investigate the thermal properties of SWCNT/poly(phenylenesulfone) nanocomposites. International Nano Letters, 4(3 (September 2014). https://doi.org/10.1007/s40089-014-0112-9
Crossref
Scopus
Google Scholar
Europe PMC

HTML views: 41

PDF views: 91

Abstract

Abstract An equilibrium molecular dynamics simulation is applied to investigate the thermal properties of a single-walled carbon nanotube/poly(phenylenesulfone) as nanocomposite material. Cohesive energy density and the Hildebrand solubility parameter of pure poly(phenylenesulfone) and nanocomposite are calculated to compare the thermal analysis of them. The results indicate that carbon nanotube/poly(phenylenesulfone) nanocomposites are thermally stable than pure poly(phenylenesulfone); however, poly(phenylenesulfone) is a thermally stable polymer. This means carbon nanotube can further improve thermal properties of thermally stable polymer.

Keywords

  • Nanocomposites,
  • Carbon nanotube,
  • Molecular dynamics,
  • Phenylenesulfone,
  • Cohesive energy density
HTML PDF

References

  1. Fukui et al. (1999) Molecular dynamics studies of the structure and properties of polymer nano-particles https://doi.org/10.1016/S1089-3156(99)00010-0
  2. Zhang et al. (2008) Thermal properties of poly(lactic acid) fumed silica nanocomposites: experiments and molecular dynamics simulations https://doi.org/10.1016/j.polymer.2008.02.048
  3. Iijima (1991) Helical microtubules of graphitic carbon https://doi.org/10.1038/354056a0
  4. Chowdhury and Okabe (2007) Computer simulation of carbon nanotube pull-out from polymer by the molecular dynamics method https://doi.org/10.1016/j.compositesa.2006.09.011
  5. Han and Elliott (2007) Molecular dynamics simulations of the elastic properties of polymer/carbon nanotube composites https://doi.org/10.1016/j.commatsci.2006.06.011
  6. de Schuster et al. (2009) Highly sulfonated poly(phenylene sulfone): preparation and stability issues https://doi.org/10.1021/ma900333n
  7. Robello et al. (1993) Poly(p-phenylene sulfone) https://doi.org/10.1021/ma00077a004
  8. Creutz and Gocksch (1989) Higher order hybrid Monte Carlo algorithms https://doi.org/10.1103/PhysRevLett.63.9
  9. Mayo et al. (1990) DREIDING: a generic force field for molecular simulations https://doi.org/10.1021/j100389a010
  10. Ewald (1921) Die Berchnung optischer und elektrostatischer Gitterpotentiale https://doi.org/10.1002/andp.19213690304
  11. DLPOLY code is obtained from Daresbury laboratory, UK
  12. Hildebrand and Wood (1933) The derivation of equations for regular solutions https://doi.org/10.1063/1.1749250