Multiscale Strategy for Predicting Radiation Chemistry in Polymers.
J Chem Theory Comput
; 18(9): 5117-5124, 2022 Sep 13.
Article
in En
| MEDLINE
| ID: mdl-35960960
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.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Main subject:
Polymers
/
Electrons
Type of study:
Prognostic_studies
/
Risk_factors_studies
Language:
En
Journal:
J Chem Theory Comput
Year:
2022
Document type:
Article
Affiliation country:
Estados Unidos