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 radiated photon is l228 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.
Keywords
References
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Details
Primary Language
English
Subjects
Engineering
Journal Section
Research Article
Publication Date
June 30, 2019
Submission Date
November 15, 2018
Acceptance Date
May 27, 2019
Published in Issue
Year 2019 Volume: 3 Number: 1
