Structural Changes in Tritium-Substituted Polymeric Materials by Beta Decays: A Molecular Dynamics Study

The molecular mechanism through which how beta decays in tritium-substituted species damage DNA and polymeric materials is still unknown. Molecular dynamics simulations of hydrogen-removed polyethylene were performed to predict the structural change of the polyethylene chain after the substituted tr...

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Bibliographic Details
Published in:Plasma and Fusion Research 2019/08/14, Vol.14, pp.3401106-3401106
Main Authors: LI, Haolun, FUJIWARA, Susumu, NAKAMURA, Hiroaki, MIZUGUCHI, Tomoko, YASUNAGA, Takuo, OTSUKA, Takao, KENMOTSU, Takahiro, HATANO, Yuji, SAITO, Shinji
Format: Article
Language:English
Subjects:
beta decay
molecular dynamics simulation
polyethylene
structural change
tritium
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Summary:The molecular mechanism through which how beta decays in tritium-substituted species damage DNA and polymeric materials is still unknown. Molecular dynamics simulations of hydrogen-removed polyethylene were performed to predict the structural change of the polyethylene chain after the substituted tritium decays. We calculated the potential energy, the global orientational order parameter, and the average number of consecutive trans bonds. The results are that, the greater the number of removed hydrogen atoms, the higher the potential energy and the lower the value of the global orientational order parameter and the average number of consecutive trans bonds. Thus, after losing hydrogen, polyethylene becomes poorer in terms of both thermal and structural stabilities.
ISSN:1880-6821
1880-6821
DOI:10.1585/pfr.14.3401106