Plasma and Fusion Research
Volume 14, 3401106 (2019)
Regular Articles
- Graduate School of Science and Technology, Kyoto Institute of Technology, Kyoto 606-8585, Japan
- 1)
- Graduate School of Engineering, Nagoya University, Nagoya 464-8601, Japan
- 2)
- National Institute for Fusion Science, National Institutes of Natural Sciences, Toki 509-5292, Japan
- 3)
- Kyushu Institute of Technology, Iizuka 820-8502, Japan
- 4)
- RIKEN, Wako 351-0198, Japan
- 5)
- Doshisha University, Kyotanabe 610-0394, Japan
- 6)
- University of Toyama, Toyama 930-8555, Japan
- 7)
- Institute for Molecular Science, National Institutes of Natural Sciences, Okazaki 444-8585, Japan
Abstract
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.
Keywords
polyethylene, molecular dynamics simulation, beta decay, structural change, tritium
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References
- [1] T. Tanabe (ed.), Tritium: Fuel of Fusion Reactors (Springer Japan, Japan, 2017).
- [2] S. Fujiwara, H. Nakamura, H. Li, H. Miyanishi, T. Mizuguchi, T. Yasunaga, T. Otsuka, Y. Hatano and S. Saito, Adv. Simulat. Sci. Eng. 6, 94 (2019).
- [3] S.L. Mayo, B.D. Olafson and W.A. Goddard III, J. Phys. Chem. 94, 8897 (1990).
- [4] W.C. Swope, H.C. Andersen, P.H. Berens and K.R. Wilson, J. Chem. Phys. 76, 637 (1982).
- [5] S. Nosé, Mol. Phys. 52, 255 (1984).
- [6] S. Nosé, J. Chem. Phys. 81, 511 (1984).
- [7] W.G. Hoover, Phys. Rev. A 31, 1695 (1985).
- [8] S. Fujiwara and T. Sato, J. Chem. Phys. 114, 6455 (2001).
- [9] https://lammps.sandia.gov/
- [10] S. Plimpton, J. Comp. Phys. 117, 1 (1995).
- [11] https://www.ks.uiuc.edu/Research/vmd/
- [12] W. Humphrey, A. Dalke and K. Schulten, J. Molec. Graphics 14, 33 (1996).