Evaluation of Molecular Dynamics Simulation of Polyaniline Nanostructure Film with the Experiments

ABSTRACT: In order to develop predictive atomistic models in nanostructure films, there is an ongoing search for experimental work and molecular dynamics simulation. Accordingly, experiments work was performed on the nanostructure films of polyaniline that coated on TiO₂ surface prepared with dip-coating method over a broad range of temperatures. The atomistic model of the polymers that performed in the Molecular dynamics (MD) simulation was generated using energy minimization, equilibrium molecular dynamics simulations, and a polymer-consistent (PC) force field functional form. The various morphological properties of the polymer such as the specific volume and their densities are computed. The results of simulations provide a reasonable compatibility with atomic force microscopy (AFM) and scanning electron microscopy (SEM) images due to the morphology and surface structure of Pani-Cl prepared films.