Cuán A., Cortés-Romero C.M., Wang Q., Noreña L.
Universidad Autonoma Metropolitana-Azcapotzalco, MX
Keywords: DFT, ferroelectric, PVDF copolimers
The quantum mechanics calculations of the energetic and structures corresponding to the different structural conformations for the poly(vinylidene fluoride-trifluoroethylene) and poly(vinylidene fluoride-chlorotrifluoroethylene) copolymers show that the Tp conformation is energetically stabilized even with a chlorine substituent. The changes in the molecular arrangement associated to Tp or TGa conformations lead to significant changes in shape and electrical-chemical properties. A larger dipole moment and orientational charge polarization were obtained for the all-trans Tp molecular structure even with a sort chlorine contamination. According to the computed results, the Curie transition temperature is therefore should be smaller in P(VDF-CTFE) than in PVDF. F NMR spectra are calculated for the different systems. The B3LYP functional and the 6311+G(d,p) bases set were used with the Gaussian program for carrying out the calculations.
Journal: TechConnect Briefs
Volume: 1, Nanotechnology 2011: Advanced Materials, CNTs, Particles, Films and Composites
Published: June 13, 2011
Pages: 640 - 643
Industry sectors: Advanced Materials & Manufacturing | Personal & Home Care, Food & Agriculture
Topic: Personal & Home Care, Food & Agriculture
ISBN: 978-1-4398-7142-3