Computational analysis of bending strain in single chains of β‐PVDF |
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Authors: | Elana A Viola William B Euler |
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Institution: | Department of Chemistry, University of Rhode Island, Kingston, Rhode Island 02881 |
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Abstract: | Hartree–Fock calculations on 20 carbon atom chains of β‐phase poly(vinylidene fluoride) (PVDF) were done as a function of bending strain. The results can be modeled in terms of a classical energy versus strain curve resulting in a pseudomodulus (310 GPa) comparable to the Young's modulus calculated for stretching along carbon atom chain (199 GPa). The model also shows that the minimum energy state of a single chain of the polymer is not linear in the all‐trans geometry and that a significant strain energy is stored in natural thin films. This suggests that energy can be captured from bending motions in β‐PVDF. © 2011 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 49: 1493–1495, 2011 |
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Keywords: | calculations ferroelectricity polyvinylidene fluoride PVDF strain |
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