Effect of nonaffine displacement on the mechanical performance of degraded PCL and its graphene composites: an atomistic investigation

Abstract

Evaluating the mechanical property evolution of the biodegradable implants can be challenging for in situ experiments and time-consuming for materials with a slow degradation rate, such as polycaprolactone (PCL). In...

Resolving the dynamic properties of entangled linear polymers in non-equilibrium coarse grain simulation with a priori scaling factors

“…The density for all models was controlled at 1.07 g cm −3 under 1.01 bar pressure, according to previous MD simulations with the OPLS potential for amorphous PCL. 5 The pressure correction method may shift the position of the potential well slightly, which is similar to β in the previous energy renormalization method. The final potentials were acquired by numerical integration of the force.…”

“…MD simulations for PCL utilize the Optimized Potential for Liquid Simulation (OPLS) force field, 46 known for accurately reproducing PCL's mechanical and rheological properties compared to experimental data. 5,6 The initial configurations of CG models were directly mapped from the relaxed structures. Each CG model then undergoes relaxation using the same procedure as the full-atomic model, employing the corresponding potentials and thermostats, as detailed in the subsequent sections.…”

“…However, according to several recent research studies, the mechanical and rheological properties of polymer nanocomposites are influenced by the chain length dispersity 4 and the relative size of the polymer chains and nanofillers. [5][6][7] Thus, investigating the material properties of a large system with molecular structures has its significance in polymer physics and materials science.…”