Primary Radiation Defect Production in Polyethylene and Cellulose

Irradiation effects in polyethylene and cellulose were examined using molecular dynamics simulations. The governing reactions in both materials were chain scissioning and generation of small hydrocarbon and peroxy radicals. Recombination of chain fragments and cross-linking between polymer chains we...

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Bibliographic Details
Published in:The journal of physical chemistry. B 2012-11, Vol.116 (47), p.13932-13938
Main Authors: Polvi, Jussi, Luukkonen, Petri, Nordlund, Kai, Järvi, Tommi T, Kemper, Travis W, Sinnott, Susan B
Format: Article
Language:English
Subjects:
Cellulose
Cellulose - chemistry
Chains (polymeric)
Formations
Fragments
Free Radicals - chemistry
Molecular Conformation - radiation effects
Molecular dynamics
Molecular Dynamics Simulation
Polyethylene - chemistry
Polyethylenes
Radiation damage
Statistics
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Summary:Irradiation effects in polyethylene and cellulose were examined using molecular dynamics simulations. The governing reactions in both materials were chain scissioning and generation of small hydrocarbon and peroxy radicals. Recombination of chain fragments and cross-linking between polymer chains were found to occur less frequently. Crystalline cellulose was found to be more resistant to radiation damage than crystalline polyethylene. Statistics on radical formation are presented and the dynamics of the formation of radiation damage discussed.
ISSN:1520-6106
1520-5207
DOI:10.1021/jp309979p