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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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
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beta decay
molecular dynamics simulation
polyethylene
structural change
tritium
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container_title Plasma and Fusion Research
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creator LI, Haolun
FUJIWARA, Susumu
NAKAMURA, Hiroaki
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OTSUKA, Takao
KENMOTSU, Takahiro
HATANO, Yuji
SAITO, Shinji
description 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.
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subjects beta decay
molecular dynamics simulation
polyethylene
structural change
tritium
title Structural Changes in Tritium-Substituted Polymeric Materials by Beta Decays: A Molecular Dynamics Study
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