Ionic Association in CH₃–(CH₂–CF₂)_n–CH₃(PVDF)–Li⁺–(CF₃SO₂)₂N^– for n = 1, 4: A Computational Approach

Abstract

The ionic conductivity of solid polymer electrolytes is governed by the ionic association caused by the polymer···Li + and the anion···Li + interactions. We performed the density functional calculation to analyze the molecular interactions in the CH 3 –(CH 2 –CF 2 ) n –CH 3 –Li + –(CF 3 SO 2 ) 2 N – for n = 1,4 systems. The gauche conformation is predicted in the lowest energy conformer of pure polymer except for n = 1. The lithium coordination number with the polymer is changed from 3 to 2 in the presence of anion for n = 2, 4 systems. The consequences of the Li + ion and Li + –(CF 3 SO 2 ) 2 N – to the vibrational spectrum are studied to understand the ionic association at the molecular level.

Surface functionalization of cellulose derived from hemp by tetraethyl orthosilicate (TEOS) and poly vinylidene fluoride-based composite separator membrane for of lithium-ion batteries (LIBs)

“…These characteristic peaks might be attributed to the additive components which were added for commercial PVDF [31]. The peak component area ratio of [-CH 2 -]:[-CF 2 ] at approximately 1:1 corresponded to the chemical structure of PVDF (-(CH 2 -CF 2 )n-) [32]. Moreover, the F 1s core electron spectrum exhibited the peak component with BEs at 686.4 eV which was assigned to CF 2 of PVDF [33].…”

Surface functionalization of cellulose derived from hemp by tetraethyl orthosilicate (TEOS) and poly vinylidene fluoride-based composite separator membrane for lithium-ion batteries (LIBs)

“…The peak component area ratio of [-CH 2 -]:[-CF 2 ] at approximately 1:1 corresponded to the chemical structure of PVDF (-(CH 2 -CF 2 )n-)[32]. Moreover, the F 1s core electron spectrum exhibited the peak component with BEs at 686.4 eV which was assigned to CF 2 of PVDF[33].…”