Interfacial Interactions in a Model Composite Material: Insights into α → β Phase Transition of the Magnetite Reinforced Poly(Vinylidene Fluoride) Systems by All-Atom Molecular Dynamics Simulation
Abstract
Poly(vinylidene fluoride) (PVDF) is identified as a piezoelectric polymer and has attracted a great deal of attention for various applications. It has been proved experimentally that adding Fe3O4 nanoparticles improves β phase contribution, which has the highest piezoelectric coefficient among all the PVDF crystalline forms. Here, we used molecular dynamics simulation to investigate the physical properties and conformational changes of α-PVDF in the presence of magnetite slabs with different surface chemistry. The results show that H-bond interactions between OH groups on the surface of magnetite and PVDF chains stabilize the system and cause the α → β phase transition of the polymer. Moreover, replacing 20% of hydroxyl groups by carboxylic acids reduces the extent of the phase transition. In turn, hexanoic acid grafting induces the highest boosting effect, among all the carboxylic acid modifications of the magnetite, and the interaction of PVDF chains with the magnetite slab increases as the hexanoic acid:OH ratio decreases.
Additional Information
© 2021 American Chemical Society. Received 2 July 2021. Revised 10 September 2021. Published online 24 September 2021. Published in issue 7 October 2021. This work was carried out and funded in the framework of the Labex MS2T. It was supported by the French Government, through the program "Investments for the future" managed by the National Agency for Research (reference ANR-11-IDEX- 0004-02).Attached Files
Supplemental Material - jp1c05894_si_001.pdf
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Additional details
- Eprint ID
- 111546
- Resolver ID
- CaltechAUTHORS:20211019-195000216
- ANR-11-IDEX- 0004-02
- Agence Nationale pour la Recherche (ANR)
- Created
-
2021-10-26Created from EPrint's datestamp field
- Updated
-
2021-11-16Created from EPrint's last_modified field
- Other Numbering System Name
- WAG
- Other Numbering System Identifier
- 1490