Evaluation of Radiation Resistance of Polystyrene Using Molecular Dynamics Simulation

Abstract

The scission rates of polystyrene and fluorinated polystyrene irradiated in an irradiation facility with Co-60 γ-rays were determined using molecular dynamics simulation and gel permeation chromatography (GPC) molecular weight distributions. The prediction was based on the assumption that γ-ray energy is transferred to the initial velocity of the primary knock-on atom. We employed a molecular dynamics simulation procedure to compute the changes in bond length between the connections for selected values of the absorbed dose and compared the calculated values with measurements made on the irradiated samples. The samples were exposed to four different absorbed doses of 25, 50, 75, and 100 kGy. The scission process and scission ratio were simulated with LAMMPS with ReaxFF potential for each bond, and we compared the simulation results with the experimental data especially measuring average molecular weight to evaluate the effect of fluorination on radiation enhancement.

Investigation of Polymer Aging Mechanisms Using Molecular Simulations: A Review

“…In a work from Chen et al [126], the formation of chemical defects in polyethylene was a specialized study. Yeon et al [127] evaluated the radiation resistance of polystyrene using the RMD method; they transferred the γ-ray energy to the initial velocity of the primary knock-on atom. They found that high γ-ray energy would lead to the chain scission of polystyrene.…”