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Exploring mechanical properties and failure mechanisms of aramid and PBO crystals through molecular dynamics simulations.
Yang, Hong-Li; Zhou, Ming; Li, Bing; Pei, Han-Wen; Sun, Yu-Wei; Lu, Zhong-Yuan; Sun, Zhao-Yan.
Afiliação
  • Yang HL; State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China.
  • Zhou M; University of Science and Technology of China, Hefei 230026, China.
  • Li B; State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China.
  • Pei HW; University of Science and Technology of China, Hefei 230026, China.
  • Sun YW; State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China.
  • Lu ZY; State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China.
  • Sun ZY; College of Chemistry and Green Catalysis Center, Zhengzhou University, Zhengzhou 450001, China.
J Chem Phys ; 159(22)2023 Dec 14.
Article em En | MEDLINE | ID: mdl-38063227
ABSTRACT
Molecular dynamics simulations were used to analyze the mechanical properties and failure processes of poly(p-phenylene-terephthalamide) (PPTA), poly(p-phenylene-benzimidazole-terephthalamide) (PBIA), PBIA-PPTA (formed by 11 copolymerization of PPTA and PBIA), and poly(p-phenylene-benzobisoxazole) (PBO) crystals at different strain rates and temperatures. The failure stress and strain were found to be linear with the temperature and logarithmic strain rate. Moreover, based on the kinetic theory of fracture and the comprehensive simulation results, we formulated a model that describes the failure stress of the aforementioned crystals under varying strain rates and temperatures. Through the analysis of the failure process, we found that in PPTA, PBIA, and PBIA-PPTA crystals, the bond failure probability is correlated with the strain rate and temperature. The examination of bond lengths and angles unveiled that bonds with larger initial aligning angles are more susceptible to failure during the strain process. Intriguingly, the stretching process induced a conformational change in the PBO molecular chain, leading to a deviation from the linear relation in its stress-strain curve.

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2023 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2023 Tipo de documento: Article