Multiscale Molecular Modeling and Experimental Validation of Polyaniline‐CNTs Composite Coatings for Corrosion Protecting

Abstract

Today's demand for materials with specific properties is rapidly overtaking available technology, especially in the understanding of why many materials have the properties they do. The morphology of polymer-carbon nanotubes (CNTs) material and how this influences the further features of the material is one such property. In this work, a computational method based on molecular mechanics (MM) and dynamics (MD) and dissipative particle dynamics (DPD) techniques, to design and predict specific morphologies and mechanical properties of polyaniline (PANI)-CNTs and PANI-poly (m-aminobenzene sulfonic acid) (PABS) functionalized CNTs composite materials is presented. Furthermore, experiments were carried out to assess the anticorrosive features of the composite materials. Computational bulk models of PANI-CNTs and PANI-PABS-CNTs were implemented with different compositions at atomistic-and mesoscale and composite coatings were grown in situ onto carbon steel electrodes (OL 48-50). PANI-PABS-CNTs computational models and films were investigated concerning mechanical properties, materials morphology using computational tools, and experimentally, by means of scanning electron microscopy and corrosion protecting ability by potentiodynamic tests. The results clearly confirmed that the PABS-CNTs are properly dispersed in composite coatings and have beneficial effect on mechanical integrity, and anticorrosion protecting ability is significantly higher than those characteristics for pure PANI.

Molecular dynamics simulation of surface morphology and thermodynamic properties of polyaniline nanostructured film

“…A significant advantage offered by MD simulations of polymers over laboratory experiments is that MD simulations allow a much more detailed analysis of structural properties like density as well as dynamical properties such as the energy of equilibrium state. MD approach is extensively used to examine the diffusion mechanism of small gas molecules and water vapor absorbed by polymers . Moreover, MD simulations allow collection of dynamical information and analysis of thermal effects related to film deposition on the resulting structural and optical properties …”