Molecular Dynamics Simulation on Structure and Dielectric Permittivity of BaTiO3/PVDF Composites
Molecular dynamics (MD) simulation was performed to investigate the structure and dielectric permittivity of poly(vinylidene fluoride)- (PVDF-) based composites with different contents of barium titanate (BT). The β-phase PVDF model with 100 structural units and the spherical BT particle model with...
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| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Wiley
2021-01-01
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| Series: | Advances in Polymer Technology |
| Online Access: | http://dx.doi.org/10.1155/2021/9019580 |
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| _version_ | 1832549805356744704 |
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| author | Ruitian Bo Junwang Liu Chunfeng Wang Yongliang Wang Peigang He Zhidong Han |
| author_facet | Ruitian Bo Junwang Liu Chunfeng Wang Yongliang Wang Peigang He Zhidong Han |
| author_sort | Ruitian Bo |
| collection | DOAJ |
| description | Molecular dynamics (MD) simulation was performed to investigate the structure and dielectric permittivity of poly(vinylidene fluoride)- (PVDF-) based composites with different contents of barium titanate (BT). The β-phase PVDF model with 100 structural units and the spherical BT particle model with a radius of 0.495 nm were built and applied in the initial models with three PVDF macromolecular chains and BT particles for the MD simulations of the BT/PVDF composites. The influences of BT content on the morphological structure, the free volume fraction, and glass transition temperature of the composites were explored according to the simulated results and the experimental ones of X-ray diffraction (XRD) and scanning electron microscope (SEM). A model was proposed to predict the static dielectric permittivity of the composites, the results of which were compared with the Cole-Cole fitting results of dielectric spectroscopy. Attempts were made to reveal the structure evolution and the micropolarization mechanism with the increasing content of BT. |
| format | Article |
| id | doaj-art-892cd9c11c0e4d4aaff8958d81b9389e |
| institution | Kabale University |
| issn | 0730-6679 1098-2329 |
| language | English |
| publishDate | 2021-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Advances in Polymer Technology |
| spelling | doaj-art-892cd9c11c0e4d4aaff8958d81b9389e2025-02-03T06:08:33ZengWileyAdvances in Polymer Technology0730-66791098-23292021-01-01202110.1155/2021/90195809019580Molecular Dynamics Simulation on Structure and Dielectric Permittivity of BaTiO3/PVDF CompositesRuitian Bo0Junwang Liu1Chunfeng Wang2Yongliang Wang3Peigang He4Zhidong Han5School of Materials Science and Engineering, Harbin University of Science and Technology, ChinaSchool of Materials Science and Engineering, Harbin University of Science and Technology, ChinaSchool of Materials Science and Engineering, Harbin University of Science and Technology, ChinaSchool of Materials Science and Engineering, Harbin University of Science and Technology, ChinaSchool of Materials Science and Engineering, Harbin Institute of Technology, ChinaSchool of Materials Science and Engineering, Harbin University of Science and Technology, ChinaMolecular dynamics (MD) simulation was performed to investigate the structure and dielectric permittivity of poly(vinylidene fluoride)- (PVDF-) based composites with different contents of barium titanate (BT). The β-phase PVDF model with 100 structural units and the spherical BT particle model with a radius of 0.495 nm were built and applied in the initial models with three PVDF macromolecular chains and BT particles for the MD simulations of the BT/PVDF composites. The influences of BT content on the morphological structure, the free volume fraction, and glass transition temperature of the composites were explored according to the simulated results and the experimental ones of X-ray diffraction (XRD) and scanning electron microscope (SEM). A model was proposed to predict the static dielectric permittivity of the composites, the results of which were compared with the Cole-Cole fitting results of dielectric spectroscopy. Attempts were made to reveal the structure evolution and the micropolarization mechanism with the increasing content of BT.http://dx.doi.org/10.1155/2021/9019580 |
| spellingShingle | Ruitian Bo Junwang Liu Chunfeng Wang Yongliang Wang Peigang He Zhidong Han Molecular Dynamics Simulation on Structure and Dielectric Permittivity of BaTiO3/PVDF Composites Advances in Polymer Technology |
| title | Molecular Dynamics Simulation on Structure and Dielectric Permittivity of BaTiO3/PVDF Composites |
| title_full | Molecular Dynamics Simulation on Structure and Dielectric Permittivity of BaTiO3/PVDF Composites |
| title_fullStr | Molecular Dynamics Simulation on Structure and Dielectric Permittivity of BaTiO3/PVDF Composites |
| title_full_unstemmed | Molecular Dynamics Simulation on Structure and Dielectric Permittivity of BaTiO3/PVDF Composites |
| title_short | Molecular Dynamics Simulation on Structure and Dielectric Permittivity of BaTiO3/PVDF Composites |
| title_sort | molecular dynamics simulation on structure and dielectric permittivity of batio3 pvdf composites |
| url | http://dx.doi.org/10.1155/2021/9019580 |
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