A Multiscale Strategy for Predicting Radiation Chemistry in Polymers

06 June 2022, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


A primary mode for radiation damage in polymers arises from ballistic electrons that induce electronic excitations, yet subsequent chemical mechanisms are poorly understood. We develop a multiscale strategy to predict this chemistry starting from subatomic scattering calculations. Nonadiabatic molecular dynamics simulations sample initial bond breaking events following the most likely excitations, which feed into semiempirical simulations that approach chemical equilibrium. Application to polyethylene reveals a mechanism explaining the low propensity to crosslink in crystalline samples.


gamma rays
polymer degradation
time dependent density functional theory
multiscale modeling
quantum electrodynamics
reactive molecular dynamics


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