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Heterogeneities in Polymer Structural and Dynamic Properties in Graphene and Graphene Oxide Nanocomposites: Molecular Dynamics Simulations
Author(s) -
Azimi Majid,
Mirjavadi Seyed Sajad,
Hamouda Abdel Magid Salem,
Makki Hesam
Publication year - 2017
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.201600086
Subject(s) - polymer , graphene , materials science , molecular dynamics , polymer nanocomposite , oxide , nanocomposite , vinyl alcohol , relaxation (psychology) , chemical physics , vinyl polymer , composite material , polymer chemistry , chemical engineering , nanotechnology , monomer , chemistry , computational chemistry , psychology , social psychology , engineering , metallurgy
The effect of graphene (G) and graphene oxide (GO), used as the nanofiller in polymer nanocomposites (NC), on the structural and dynamic properties of polymer chains, has been studied by means of molecular dynamics (MD) simulations. Two polymers, i.e., poly(propylene) and poly(vinyl alcohol), are employed as matrices to cover a wider range of polymer–filler interactions. The local structural properties, e.g., density profile, average R g , and end‐to‐end distance as well as dynamic properties, e.g., estimated translational and orientational relaxation times, of polymer chains are studied. In addition, the interaction energies are estimated between polymers and nanofillers for different hybrid systems using MD pullout simulations. Strong heterogeneities in polymer structural and dynamic properties have been observed such that chains are more oriented and exhibit slower dynamics in the vicinity of the nanofillers (G and GO) as compared to bulk. It is also found that the orientation of polymer chains at the interface is more influenced by the nanofiller in such a way that the more oriented polymer chains are observed in G‐based NC for both polymers. However, the immobilization of polymer chains at the interface proves to be very much dependent on the polymer–filler interactions.