Mathematical Modeling of the Electron Structure of Polymer Matrix PVDF+PB(ZRTiO3)+(SiO2)6 Hybrid Micro- and Nanocomposite

Abstract

Developments of composite materials with organic and inorganic components discover the new possibilities in material science. At present, the numerous kinds of polymer materials with various physical mechanical and electro physical characteristics are used as organic matrix. Numerous piezoelectric materials with various properties are as inorganic phase of composites. Such combination of composite components properties allows to create both micro and nanoactive dielectrics. In this paper there have been presented the results of mathematical modeling of the molecular structure of polymer matrix hybrid micro- and nanocomposites materials having three phases: polyvinylidene fluoride (PVDF) molecule, micro particle of Pb(ZrTiO₃) piezoelectric and nanoparticle of (SiO₂)₆ dielectric (PVDF + Pb(ZrTiO₃) + (SiO₂)₆ ) by using of Parameterized Model number 3 (PM3) semi empirical method. Molecular orbitals energy, potential ionization, the total electronic energy of PVDF + Pb(ZrTiO₃) + (SiO₂)₆ nanocomposite have been calculated. The theoretical models of (SiO₂)_n nanoparticle, Pb(ZrTiO₃) microparticle and polymer matrix of PVDF 2(h-(-chf-chf-)10-h) + (SiO₂)₆ + PbZrTiO₃ hybrid micro- and nanocomposite are constructed. The results of calculations show that PVDF + Pb(ZrTiO₃) + (SiO₂)₆ nanocomposite is solid, electrophile, dielectrical and stable material. The wavelength of r adiated photon is l 228 nm. The elasticity of PVDF + Pb(ZrTiO₃) + (SiO₂)₆ nanocomposite is more than twice the elasticity of PVDF polymer. They will find a wide application in radio engineering, electronics, optoelectronics and piezo technic, seismic and acoustic technics.