Computational analysis of bending strain in single chains of β-PVDF
Date of Original Version
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.
Publication Title, e.g., Journal
Journal of Polymer Science, Part B: Polymer Physics
Viola, Elana A., and William B. Euler. "Computational analysis of bending strain in single chains of β-PVDF." Journal of Polymer Science, Part B: Polymer Physics 49, 21 (2011): 1493-1495. doi: 10.1002/polb.22348.