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Understanding the Origin of Enhanced Piezoelectric Response in PVDF Matrices with Embedded ZnO Nanoparticles, from Polarizable Molecular Dynamics Simulations

Marmolejo-Tejada, Juan M. and De La Roche-Yepes, Jhonattan and Pérez-López, Carlos A. and Pérez Taborda, Jaime A. and Avila, Alba and Jaramillo-Botero, Andres (2021) Understanding the Origin of Enhanced Piezoelectric Response in PVDF Matrices with Embedded ZnO Nanoparticles, from Polarizable Molecular Dynamics Simulations. Journal of Chemical Information and Modeling, 61 (9). pp. 4537-4543. ISSN 1549-9596. doi:10.1021/acs.jcim.1c00822.

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The pervasive use of portable electronic devices, powered from rechargeable batteries, represents a significant portion of the electricity consumption in the world. A sustainable and alternative energy source for these devices would require unconventional power sources, such as harvesting kinetic/potential energy from mechanical vibrations, ultrasound waves, and biomechanical motion, to name a few. Piezoelectric materials transform mechanical deformation into electric fields or, conversely, external electric fields into mechanical motion. Therefore, accurate prediction of elastic and piezoelectric properties of materials, from the atomic structure and composition, is essential for studying and optimizing new piezogenerators. Here, we demonstrate the application of harmonic-covalent and reactive force fields (FF), Dreiding and ReaxFF, respectively, coupled to the polarizable charge equilibration (PQEq) model for predicting the elastic moduli and piezoelectric response of crystalline zinc oxide (ZnO) and polyvinylidene difluoride (PVDF). Furthermore, we parametrized the ReaxFF atomic interactions for Zn–F in order to characterize the interfacial effects in hybrid PVDF matrices with embedded ZnO nanoparticles (NPs). We capture the nonlinear piezoelectric behavior of the PVDF-ZnO system at different ZnO concentrations and the enhanced response that was recently observed experimentally, between 5 and 7 wt % ZnO concentrations. From our simulation results, we demonstrate that the origin of this enhancement is due to an increase in the total atomic stress distribution at the interface between the two materials. This result provides valuable insight into the design of new and improved piezoelectric nanogenerators and demonstrates the practical value of these first-principles based modeling methods in materials science.

Item Type:Article
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URLURL TypeDescription
Marmolejo-Tejada, Juan M.0000-0002-2363-5100
De La Roche-Yepes, Jhonattan0000-0003-3131-3096
Pérez Taborda, Jaime A.0000-0002-5202-9708
Avila, Alba0000-0003-1241-2080
Jaramillo-Botero, Andres0000-0003-2844-0756
Additional Information:© 2021 American Chemical Society. Received: July 9, 2021; Published: September 14, 2021. Part of this work was supported by the Colombian Ministry of Science, Technology and Innovation (Minciencias) under Grant 808-2018. A.J.B. would like to thank William A. Goddard III and Saber Naserifar for sharing the PQeq parameters and libraries for LAMMPS. All the data that support the findings of this study are available from the corresponding author upon request. DFT calculations were performed with the Synopsys QuantumATK software, MD calculations were performed with a customized version of the LAMMPS software ( that implements the PQeq method and can be requested to the corresponding authors in The Journal of Chemical Physics2017, 146, 124117. The pristine PVDF and hybrid PVDF-ZnO structures were prepared with the Maestro’s Polymer creation tool, which can be acquired at The authors declare no competing financial interest.
Funding AgencyGrant Number
Subject Keywords:Oxides, Equilibrium, Piezoelectrics, Metal oxide nanoparticles, Fluoropolymers
Issue or Number:9
Record Number:CaltechAUTHORS:20210917-215611749
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Official Citation:Understanding the Origin of Enhanced Piezoelectric Response in PVDF Matrices with Embedded ZnO Nanoparticles, from Polarizable Molecular Dynamics Simulations. Juan M. Marmolejo-Tejada, Jhonattan De La Roche-Yepes, Carlos A. Pérez-López, Jaime A. Pérez Taborda, Alba Ávila, and Andres Jaramillo-Botero. Journal of Chemical Information and Modeling 2021 61 (9), 4537-4543; DOI: 10.1021/acs.jcim.1c00822
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:110946
Deposited By: George Porter
Deposited On:20 Sep 2021 14:40
Last Modified:07 Oct 2021 21:42

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