| 초록 |
Crystal structures of fluoropolymers (FPs) and their properties were investigated using molecular simulations, focusing on the relation between structure (chemical structure of FP monomers and crystal structure) and piezoelectric property for the series of FPs including polyvinylidene fluoride (PVDF) and its variants. For molecular simulations, Monte Carlo (MC) simulations and density functional perturbation theory (DFPT) were employed to predict the crystal structure and piezoelectric properties, respectively, and the sampling of FPs in the molecular space was carried out by mutating PVDF using dynamic Monte Carlo sampling. |
