2025/07/01 by Zhen Yu, Hui Rao, Ke Hu +1
Materials Science · Engineering · #Conducting polymers and applications #Green IT and Sustainability
paper · doi:10.1088/1402-4896/adedc8
Abstract Among various piezoelectric materials for sensors, P(VDF) and its copolymers possess properties such as optimal ferroelectricity and the highest dielectric constant. To explore the sensing characteristics and theoretical mechanisms of P(VDF) and its copolymers, this study investigates the ferroelectric properties and smart sensing application potential of P(VDF 50 -TrFE 50 ) copolymer through molecular dynamics simulations. An amorphous cell model of P(VDF 50 -TrFE 50 ) with spontaneous polarization of 3.3 mC m −2 was established using Materials Studio. The polarization and mechanical response characteristics of the copolymer under varying external electric fields and temperature conditions were systematically analyzed. Molecular dynamics simulations of remanent polarization and mechanical properties are carried out on the crystal cell model after the electric field was removed. Simulation results reveal that the polarization strength of P(VDF 50 -TrFE 50 ) shows a logarithmic relationship with the external electric field strength. It is consistent with the theoretical research results of Furukawa. In addition, it has been found that, under high electric field strength, the ferroelectric domains inside the unit cell flip in a very short time, which increases the anisotropy and macroscopic polarity of the unit cell. The analysis of the simulation results of residual polarization P r and its mechanical properties show that: The residual polarization P r of P(VDF 50 -TrFE 50 ) is closely related to the applied electric field strength and temperature. The theoretical maximum residual polarization of the unit cell is 59.94 mC m −2 and exhibits Curie temperature characteristics. Confirming the validity of the constructed P(VDF 50 -TrFE 50 ) model. This work establishes fundamental theoretical insights for subsequent experimental research and smart sensing applications of P(VDF 50 -TrFE 50 )-based systems.