Multiscale Strategy for Predicting Radiation Chemistry in Polymers

MP Kroonblawd and A Yoshimura and N Goldman and A Maiti and JP Lewicki and AP Saab, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 5117-5124 (2022).

DOI: 10.1021/acs.jctc.2c00582

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 cross-link in crystalline samples.

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