Effect of Crystallization and Entropy Contribution Upon the Mechanical Response of Polymer Nano-fibers: A Steered Molecular Dynamics Study
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作者:
Rui Ma
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机构:Yili Normal University,Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matters, College of Physical Science and Technology
Rui Ma
Dan Xu
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机构:Yili Normal University,Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matters, College of Physical Science and Technology
Dan Xu
Chuan-Fu Luo
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机构:Yili Normal University,Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matters, College of Physical Science and Technology
Chuan-Fu Luo
机构:
[1] Yili Normal University,Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matters, College of Physical Science and Technology
[2] Chinese Academy of Sciences,State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry
[3] University of Science and Technology of China,School of Applied Chemistry and Engineering
The mechanical response of polyethylene nano-fibers with the same chain length but different chain numbers are studied by using steered molecular dynamics simulations. The shrinking or stretching forces acted on the chain ends are investigated according to the chain-end distance and temperature under isothermal or continuous warming-cooling conditions, respectively. An inflection point is found in the Force-Distance response when temperature is below 500 K. This inflection point is related to the balance between entropy force and inter-monomer interaction and it reflects the strong effect of crystallization on the mechanical response of the nano-fibers. The force at inflection point is also affected by the buckling effect due to increased stiffness when crystallization occurs. The two stages found in the Force-Temperature response and the difference between the shrinking and stretching forces indicate the hysteresis of crystallization and melting. The forces at different shrinking and stretching rates reveal the entropy contribution upon the mechanical response, indicated by the Ramachandran plot of dihedrals. The chain-conformation entropy is majorly contributed by dihedrals and is quantified by the information entropy of dihedrals, which has a highly similarity to the mechanical Force-Temperature response. The enlarged forces in multiple chains over a single chain are attributed to the enhanced dihedral-conformation entropy. Our study provides a new insight to the dynamically mechanical response of polymer nano-fibers according to the effect of crystallization and entropy contribution.
机构:
Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matters, College of Physical Science and Technology, Yili Normal University
State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of SciencesXinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matters, College of Physical Science and Technology, Yili Normal University
Rui Ma
Dan Xu
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机构:
State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of SciencesXinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matters, College of Physical Science and Technology, Yili Normal University
Dan Xu
Chuan-Fu Luo
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机构:
State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences
University of Science and Technology of China, School of Applied Chemistry and EngineeringXinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matters, College of Physical Science and Technology, Yili Normal University
机构:
North Univ China, Coll Mechatron Engn, Taiyuan, Peoples R ChinaNorth Univ China, Coll Mechatron Engn, Taiyuan, Peoples R China
Du, Ye
Li, Qiang
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North Univ China, Coll Mechatron Engn, Taiyuan, Peoples R China
Beijing Inst Technol, State Key Lab Explos Sci & Technol, Beijing, Peoples R China
North Univ China, Coll Mechatron Engn, Taiyuan 030051, Peoples R ChinaNorth Univ China, Coll Mechatron Engn, Taiyuan, Peoples R China
机构:
Cent South Univ, State Key Lab Precis Mfg Extreme Serv Performance, Changsha 410083, Peoples R ChinaCent South Univ, State Key Lab Precis Mfg Extreme Serv Performance, Changsha 410083, Peoples R China
Huang, Weiwei
Tang, Jinyuan
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Cent South Univ, State Key Lab Precis Mfg Extreme Serv Performance, Changsha 410083, Peoples R ChinaCent South Univ, State Key Lab Precis Mfg Extreme Serv Performance, Changsha 410083, Peoples R China
Tang, Jinyuan
Zhou, Weihua
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Cent South Univ, Powder Met Res Inst, Changsha 410083, Peoples R ChinaCent South Univ, State Key Lab Precis Mfg Extreme Serv Performance, Changsha 410083, Peoples R China
Zhou, Weihua
Wen, Jun
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Cent South Univ, State Key Lab Precis Mfg Extreme Serv Performance, Changsha 410083, Peoples R ChinaCent South Univ, State Key Lab Precis Mfg Extreme Serv Performance, Changsha 410083, Peoples R China
Wen, Jun
Li, Zhuan
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Cent South Univ, Powder Met Res Inst, Changsha 410083, Peoples R ChinaCent South Univ, State Key Lab Precis Mfg Extreme Serv Performance, Changsha 410083, Peoples R China
Li, Zhuan
Li, Kaile
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Cent South Univ, State Key Lab Precis Mfg Extreme Serv Performance, Changsha 410083, Peoples R ChinaCent South Univ, State Key Lab Precis Mfg Extreme Serv Performance, Changsha 410083, Peoples R China
机构:
Seoul Natl Univ, Sch Mech & Aerosp Engn, Div Multiscale Mech Design, Seoul 151744, South KoreaSeoul Natl Univ, Sch Mech & Aerosp Engn, Div Multiscale Mech Design, Seoul 151744, South Korea
Choi, Joonmyung
Chung, Hayoung
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Seoul Natl Univ, Sch Mech & Aerosp Engn, Div Multiscale Mech Design, Seoul 151744, South KoreaSeoul Natl Univ, Sch Mech & Aerosp Engn, Div Multiscale Mech Design, Seoul 151744, South Korea
Chung, Hayoung
Yun, Jung-Hoon
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Seoul Natl Univ, Sch Mech & Aerosp Engn, Div Multiscale Mech Design, Seoul 151744, South KoreaSeoul Natl Univ, Sch Mech & Aerosp Engn, Div Multiscale Mech Design, Seoul 151744, South Korea
Yun, Jung-Hoon
Cho, Maenghyo
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Seoul Natl Univ, Sch Mech & Aerosp Engn, Div Multiscale Mech Design, Seoul 151744, South KoreaSeoul Natl Univ, Sch Mech & Aerosp Engn, Div Multiscale Mech Design, Seoul 151744, South Korea