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

被引：0

作者：

Li H. ^{[1
]}

Fujiwara S. ^{[1
]}

Nakamura H. ^{[2
,3
]}

Mizuguchi T. ^{[1
]}

Yasunaga T. ^{[4
]}

Otsuka T. ^{[5
]}

Kenmotsu T. ^{[6
]}

Hatano Y. ^{[7
]}

Saito S. ^{[8
]}

机构：

[1] Graduate School of Science and Technology, Kyoto Institute of Technology, Kyoto

[2] Graduate School of Engineering, Nagoya University, Nagoya

[3] National Institute for Fusion Science, National Institutes of Natural Sciences, Toki

[4] Kyushu Institute of Technology, Iizuka

[5] RIKEN, Wako

[6] Doshisha University, Kyotanabe

[7] University of Toyama, Toyama

[8] Institute for Molecular Science, National Institutes of Natural Sciences, Okazaki

来源：

Plasma and Fusion Research | 2019年 / 14卷

基金：

日本学术振兴会;

关键词：

beta decay; molecular dynamics simulation; polyethylene; structural change; tritium;

D O I：

10.1585/PFR.14.3401106

中图分类号：

学科分类号：

摘要：

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 © 2019 The Japan Society of Plasma Science and Nuclear Fusion Research

引用

页码：1 / 5

页数：4

共 10 条

[1]

Tanabe T., Tritium: Fuel of Fusion Reactors, (2017)

[2]

Fujiwara S., Nakamura H., Li H., Miyanishi H., Mizuguchi T., Yasunaga T., Otsuka T., Hatano Y., Saito S., Adv. Simulat. Sci. Eng, 6, (2019)

[3]

Mayo S.L., Olafson B.D., Goddard W.A., J. Phys. Chem, 94, (1990)

[4]

Swope W.C., Andersen H.C., Berens P.H., Wilson K.R., J. Chem. Phys, 76, (1982)

[5]

Nose S., Mol. Phys, 52, (1984)

[6]

Nose S., J. Chem. Phys, 81, (1984)

[7]

Hoover W.G., Phys. Rev. A, 31, (1985)

[8]

Fujiwara S., Sato T., J. Chem. Phys, 114, (2001)

[9]

Plimpton S., J. Comp. Phys, 117, (1995)

[10]

Humphrey W., Dalke A., Schulten K., J. Molec. Graphics, 14, (1996)

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