Jump to main content
Jump to site search


Molecular insights into the effect of graphene packing on mechanical behaviors of graphene reinforced cis-1,4-polybutadiene polymer nanocomposites

Author affiliations

Abstract

Through united-atom molecular dynamics simulations, we build a series of graphene (GP) reinforced cis-1,4-polybutadiene (cis-PB) models with two novel GP structures, intercalated and stacked GP structures, to investigate the effect of different GP packing patterns on the chain structure, chain dynamics, uniaxial tension and visco-elastic behaviors, and correlate the microscopic mechanism with macroscopic mechanical properties. Simulation results show that the interlayer polymer chains in the void of intercalated GPs are strongly confined, leading to higher bond orientation of polymer chains during the stretch process compared with monodisperse systems. And due to this restriction effect, intercalated systems exhibit higher tensile stress under large tensile strain. For stacked systems, the interaction within GP layers and the orientation of the whole stacked GP structure play dominant roles in mechanical and visco-elastic properties. Furthermore, from the results that stacked systems have higher tensile stress and intercalated systems exhibit a higher storage modulus, we can conclude that the GP–GP interaction makes greater contribution than the GP–PB interaction and the chain confinement effect to the tensile behavior, whereas the restriction and orientation of polymer chains become more crucial factors than the GP–GP interaction under shear conditions. This work may provide rational means to tune the mechanical and visco-elastic properties of GP reinforced polymer nanocomposites.

Graphical abstract: Molecular insights into the effect of graphene packing on mechanical behaviors of graphene reinforced cis-1,4-polybutadiene polymer nanocomposites

Back to tab navigation

Supplementary files

Publication details

The article was received on 04 May 2017, accepted on 27 Jul 2017 and first published on 27 Jul 2017


Article type: Paper
DOI: 10.1039/C7CP02945D
Citation: Phys. Chem. Chem. Phys., 2017, Advance Article
  •   Request permissions

    Molecular insights into the effect of graphene packing on mechanical behaviors of graphene reinforced cis-1,4-polybutadiene polymer nanocomposites

    Y. Guo, J. Liu, Y. Wu, L. Zhang, Z. Wang and Y. Li, Phys. Chem. Chem. Phys., 2017, Advance Article , DOI: 10.1039/C7CP02945D

Search articles by author

Spotlight

Advertisements