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
mathematical modeling polymer nanocomposite quantum mechanical calculations molecular orbital’s method Semiempirical Method
References
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- [7] А.S. Fedorov, P.B. Sorokin, P.V. Avramov, S.G. Ovchinikov Modeling of the properties of the electronic structure of some carbon and non-carbon nanoclusters and their interaction with light elements (SO RAN, Novosibirsk, 2006) pp. 56-92.
- [8] G.Z. Vıctor Computer modelling of nanoparticles and nanosystems (Institute of Nanosciencens ХNC DVO RАSc, 2006) pp. 42-86.
- [9] V.I. Mınkın, B.Y. Sımkın, R.M. Mınyaev Theory of structure of molecule (Rostov at Don, Feniks, (2010) pp.64-112.
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Abstract
References
- [1] M.K.Kerimov, M.A.Kurbanov, A.A.Bayramov, A.I.Mamedov Nanocomposites and Polymers with Analytical Methods / Book 3. Book edited by: John Cuppoletti (INTECH Open Access Publisher, 2011) pp.375-404.
- [2] Yu.E. Burunkova, I.Yu. Denisyuk, S.А. Semyina, Оptics journal, 79(2) (2012) 67-71.
- [3] А.V. Nomoyev JTF Letter, 38(10) (2012) 35-42.
- [4] Chandra Dhakal Computational modeling of amorphous SiO2 nanoparticles and their electronic structure calculation, A master thesis in Physics. (Kansas City, Missouri, 2015) 1-76.
- [5] Wang Yao, Guangsheng Gu, Wei Fei, Wu Jun, Powder Technology, 124 (2002) 152 – 159.
- [6] S.К. Ignatov Quantum chemical modeling of molecular structure, physical chemical properties and reaction possibility, Part 1. (Nijegorodski State University, Nijniy Novgorod, 2006) pp. 122-158.
- [7] А.S. Fedorov, P.B. Sorokin, P.V. Avramov, S.G. Ovchinikov Modeling of the properties of the electronic structure of some carbon and non-carbon nanoclusters and their interaction with light elements (SO RAN, Novosibirsk, 2006) pp. 56-92.
- [8] G.Z. Vıctor Computer modelling of nanoparticles and nanosystems (Institute of Nanosciencens ХNC DVO RАSc, 2006) pp. 42-86.
- [9] V.I. Mınkın, B.Y. Sımkın, R.M. Mınyaev Theory of structure of molecule (Rostov at Don, Feniks, (2010) pp.64-112.
- [10] M.A. Ramazanov, F.G. Pashaev, A.G. Gasanov, A.M. Maharramov, A.T. Mahmood Chalcogenide Letters, 11:7 (2014) 359-364
Details
| Primary Language | English |
|---|---|
| Subjects | Engineering |
| Journal Section | Research Article |
| Authors | |
| Publication Date | June 30, 2019 |
| Submission Date | November 15, 2018 |
| Acceptance Date | May 27, 2019 |
| Published in Issue | Year 2019 |