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Published on: January 25, 2012
Multiscale Strategy for Predicting Radiation Chemistry in Polymers
Matthew P Kroonblawd1, Anthony Yoshimura1, Nir Goldman1,2
1Lawrence Livermore National Laboratory, Livermore, California 94550, United States.
Abstract:
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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