New Quantum Mechanics Based Force Field for Describing Dynamics and Piezoelectric Properties for Various Phases of Poly(vinylidene) Fluoride Polymer
Abstract
Polyvinylidene fluoride (PVDF) composites have emerged as materials of great interest for many applications due to their diverse piezoelectric, pyroelectric, and mechanical properties. To enable studies on PVDF and its modifications for new applications as sensors and actuators, we developed a new force field (PVDF-FF) that accurately predicts the elastic, dielectric, and piezoelectric properties of the four experimentally characterized phases of PVDF. The PVDF-FF was derived by fitting the force field parameters to the quantum mechanics structure and properties of the beta crystal form in such a way that it was also accurate for the other three phases. This PVDF-FF is based on the UFF universal force field, which is a simple generic force for the entire periodic table (up to Z = 103). Thus, it is compatible with combining PVDF with other materials, for example, in multifunctional applications for devices using PVDF as a piezoelectric switch, sensor, or actuator. This approach for obtaining a single UFF-based force field capable of describing the structural energetic, mechanical, dielectric, and piezoelectric performance of the α, β, γ, and δ phases of PVDF should be useful for developing other complex multifunctional materials.
Acknowledgement
We thank NSF (CBET 2311117) for financial support. We thank the LEEGO chair program for supporting this work.
Copyright and License
© 2025 American Chemical Society
Conflict of Interest
The authors declare no competing financial interest.
Supplemental Material
The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jpcc.5c00409.
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CCCC torsion Parameters for PVDF-FF; elastic stiffness constants calculated from QM; average molecular polarizability and dipole moment; dielectric constants calculated from QM; and piezoelectric constants calculated from QM (PDF)
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Beta phase (CIF)
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Alpha phase (CIF)
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Gamma phase (CIF)
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Delta phase (CIF)
Additional details
- Division of Chemical, Bioengineering, Environmental, and Transport Systems
- CBET 2311117
- Available
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2025-05-19
- Caltech groups
- Division of Chemistry and Chemical Engineering (CCE)
- Publication Status
- Published