Premium
Molecular dynamics simulation of surface morphology and thermodynamic properties of polyaniline nanostructured film
Author(s) -
Bahramian Alireza
Publication year - 2015
Publication title -
surface and interface analysis
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.52
H-Index - 90
eISSN - 1096-9918
pISSN - 0142-2421
DOI - 10.1002/sia.5624
Subject(s) - molecular dynamics , materials science , nanocrystalline material , polyaniline , surface energy , thermodynamics , nanotechnology , chemistry , composite material , polymer , physics , computational chemistry , polymerization
To develop predictive models in nanostructured films, there is an ongoing research to validate molecular dynamics (MD) simulation results with experimental data. The morphology and surface topography of polyaniline (PANI) nanostructured film coated on a TiO 2 nanocrystalline surface were investigated by scanning electron microscopy and atomic force microscopy, respectively. The atomistic model of the simulated PANI was generated using energy minimization with a condensed‐phase optimized molecular potential for atomistic studies force field function to reach a thermodynamic equilibrium state. Various parameters of PANI such as density, energy, cavity size, and free volume distributions are calculated. MD simulation has also been used to obtain specific volume ( V ) as a function of temperature ( T ). It is demonstrated that this V–T curve can be used to determinate glass transition temperature T g , reliably. Although experimental data available for the PANI film are very limited, simulation results such as density and T g are in good agreement with the experimental values reported in the literature. Comparison of the surface topography of PANI demonstrates a reasonable trend between atomic force microscopy image analysis and the MD simulation results at various temperatures. Copyright © 2014 John Wiley & Sons, Ltd.