Computational Analysis of Bending Strain in Single Chains of β-PVDF
Elana A. Viola, William B. Euler, J. Polym. Sci. Part B: Polym. Phys., 2011, 49, 1493 – 1495
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 the 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.
