Dynamics of bond breaking and formation in polyethylene near shock front
Abstract
In a systematic study of shock wave propagating in crystalline polyethylenes using molecular dynamics method and the electron force field (eFF) potential, we show that microscopic structure of shock front is significantly affected by the anisotropy of long carbon chain and the bond breaking and recombination dynamics. However, macroscopic properties measured in Hugoniot experiments, such as compression ratio and shock velocity, are not sensitive to carbon chain anisotropy and bond dynamics. Our work also display that hydrogen molecules are formed when the piston speed is in the region between 10 km/s and 30 km/s. However, carbon-hydrogen pair distribution function does not display an indication of carbon-hydrogen phase segregation.
Additional Information
© 2020 American Physical Society. (Received 27 February 2020; accepted 28 July 2020; published 17 August 2020). This work is financially supported by the National Key Research and Development Program of China under Grant No. 2017YFA0403200, NSFC (Grant No. 11805061), Natural Science Foundation of Hunan Province, China (Grant No. 2019JJ50072), the Science Challenging Project under Grant No. TZ2016001, and the Fundamental Research Funds for the Central Universities.Attached Files
Published - PhysRevE.102.023207.pdf
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Additional details
- Eprint ID
- 105010
- Resolver ID
- CaltechAUTHORS:20200818-151255067
- 2017YFA0403200
- National Basic Research Program of China
- 11805061
- National Natural Science Foundation of China
- 2019JJ50072
- Natural Science Foundation of Hunan Province
- TZ2016001
- Science Challenge Project
- Fundamental Research Funds for the Central Universities
- Created
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2020-08-18Created from EPrint's datestamp field
- Updated
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2021-11-16Created from EPrint's last_modified field