Tunable properties of poly(vinylidene fluoride)-derived polymers for advancing battery performance and enabling diverse applications

This study uses molecular dynamics (MD) simulations to examine the thermal, structural, mechanical, and dynamic characteristics of poly(vinylidene fluoride) (PVDF) and its copolymers. We constructed and simulated three copolymers by replacing 0 to 50 mol% of PVDF monomers with trifluoroethylene (TrFE), hexafluoropropylene (HFP), and chlorotrifluoroethylene (CTFE) in order to investigate their properties. Additionally, we conducted a simulation of a polyelectrolyte model using the copolymers we constructed, along with LiFSI salt and FEC solvent, in order to evaluate the ionic conductivity. The calculated properties, such as melting temperature, thermal conductivity, Young’s modulus, and ionic conductivity, were found to be dependent on the molar fraction of substituted monomers. We observed specific peaks in the ionic conductivity calculated at room temperature, with maximum values of 3.32 × 10−5 S/cm for P(VDF-3 mol% HFP) and 2.56 × 10−5 S/cm for P(VDF-10 mol% TrFE). The molecular dynamics simulation results were consistent with experimental findings and provided insights into the adjustable atomistic details of fluorinated polymers derived from PVDF.