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Dynamics of bond breaking and formation in polyethylene near shock front

Liu, Hao and Zhou, Hao and Kang, Wei and Zhang, Ping and Duan, Huiling and Zhang, Weiyan and He, X. T. (2020) Dynamics of bond breaking and formation in polyethylene near shock front. Physical Review E, 102 (2). Art. No. 023207. ISSN 2470-0045. doi:10.1103/physreve.102.023207.

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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.

Item Type:Article
Related URLs:
URLURL TypeDescription
Liu, Hao0000-0002-7405-1578
Kang, Wei0000-0001-9989-0485
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.
Funding AgencyGrant Number
National Basic Research Program of China2017YFA0403200
National Natural Science Foundation of China11805061
Natural Science Foundation of Hunan Province2019JJ50072
Science Challenge ProjectTZ2016001
Fundamental Research Funds for the Central UniversitiesUNSPECIFIED
Issue or Number:2
Record Number:CaltechAUTHORS:20200818-151255067
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:105010
Deposited By: George Porter
Deposited On:18 Aug 2020 22:41
Last Modified:16 Nov 2021 18:38

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