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DOE OSTI · 1994025

Multiscale Strategy for Predicting Radiation Chemistry in Polymers

Kroonblawd, Matthew P.·Yoshimura, Anthony·Goldman, Nir·Maiti, Amitesh·Lewicki, James P.·Saab, Andrew P.
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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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36 MATERIALS SCIENCE37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEAR CHEMISTRY73 NUCLEAR PHYSICS AND RADIATION PHYSICSconformationexcited statesmathematical methodsnucleic acid structurescattering

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Kroonblawd, Matthew P., Yoshimura, Anthony, Goldman, Nir, Maiti, Amitesh, Lewicki, James P., Saab, Andrew P.. 2022-08-12. Multiscale Strategy for Predicting Radiation Chemistry in Polymers. https://doi.org/10.1021/acs.jctc.2c00582

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36 MATERIALS SCIENCE↗