Atomistic-Level Simulation of Deformation in Polycarbonate
Coarse-graining molecular dynamics simulations were carried out for deformation and fracture problems in polycarbonate. The effects of temperature and molar mass on deformation behavior were qualitatively investigated. Temperatures below the glass transition point were examined. The temperature effect was found to be consistent with all-atom simulations and experiments. On the investigation of molar mass effect, it was revealed that complex entanglement of massive molecules can prevent voids from growing.
Fusahito Yoshida and Hiroshi Hamasaki
A. Kubo and Y. Umeno, "Atomistic-Level Simulation of Deformation in Polycarbonate", Key Engineering Materials, Vol. 725, pp. 445-450, 2017