Nanocomposites and nanomaterials
Molecular modeling of polyaniline macromolecules and physic-chemical properties of composites on their basis
Dutka V.S., Kovalskyi Ya.P.
Ivan Franko National University of Lviv, str. Cyril and Methodius 6, Lviv 79005, Ukraine
E-mail: vdutka@ukr.net

  Polyaniline (PANI) is an electrically conductive polymer as a promising material, you can use for a variety of electronic devices. In practice, polymer-polymer composites (PPC) are often used from macromolecules of ladies and film-forming polymers as: polyvinyl alcohol (PVA), polymethacrylic acid (PMAA), etc. The results of a quantum-chemical study of PPC based on PANI are present in our work. Quantum-chemical calculations were performed using the MOPAC2016 programming method and the Winmostar graphical interface.
Macromolecules were built gradually by adding to the first aniline (AN) the following molecules, forming a polymer structure of various forms. For the resulting macromolecule fragments, the basic physic-chemical parameters were calculated. By joining each link in different ways, macromolecules can form several conformers. Depending on the value of the molecule of the molecule, the molecule may form a spiral structure (rolled or deployed spiral), or a rigid rod. It should be noted that inputs of macromolecules may also be formed by other conformers.
The obtained results indicate that there is a strong intermolecular interaction between macromolecules, which will lead to the formation of a complex, which will include several macromolecules. Calculations of partial charges on nitrogen atoms and the hydrogen associated with it confirm this conclusion. The partial charge on the nitrogen atom of the first link of PANI is the largest and is -0.34, and the corresponding values ​​for other nitrogen atoms are practically the same and equal -0.31. Partial charges on hydrogen atoms lie within 0.34-0.37. Thus, the macromolecule is strongly polarized, which can contribute to intermolecular interactions between different macromolecules. The calculation of PPC formed PANI and PMAA indicates that there is an interaction between macromolecules between macromolecules, which can lead to a change in the conformation of macromolecules and the formation of intermolecular hydrogen bonds. The presences of interaction between macromolecules indicate X-ray studies and studying the thermo-mechanical properties of the initial polymer and PPC.
The electronic properties of polyanilines obtained during calculations and their structure can be used to predict the reactivity of the investigated compounds and prediction of their behavior in polymer-mineral and polymer-polymer composites.