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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\u2013PPTA 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\u2013strain curve.<\/jats:p>","DOI":"10.1063\/5.0175010","type":"journal-article","created":{"date-parts":[[2023,12,8]],"date-time":"2023-12-08T11:19:03Z","timestamp":1702034343000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":7,"title":["Exploring mechanical properties and failure mechanisms of aramid and PBO crystals through molecular dynamics simulations"],"prefix":"10.1063","volume":"159","author":[{"ORCID":"https:\/\/orcid.org\/0009-0000-4197-7609","authenticated-orcid":false,"given":"Hong-Li","family":"Yang","sequence":"first","affiliation":[{"name":"State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences 1 , Changchun 130022, China"},{"name":"University of Science and Technology of China 2 , Hefei 230026, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0007-9572-0121","authenticated-orcid":false,"given":"Ming","family":"Zhou","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences 1 , Changchun 130022, China"},{"name":"University of Science and Technology of China 2 , Hefei 230026, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1477-9601","authenticated-orcid":false,"given":"Bing","family":"Li","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences 1 , Changchun 130022, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2743-8550","authenticated-orcid":false,"given":"Han-Wen","family":"Pei","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences 1 , Changchun 130022, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0885-3625","authenticated-orcid":false,"given":"Yu-Wei","family":"Sun","sequence":"additional","affiliation":[{"name":"College of Chemistry and Green Catalysis Center, Zhengzhou University 3 , Zhengzhou 450001, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7884-0091","authenticated-orcid":false,"given":"Zhong-Yuan","family":"Lu","sequence":"additional","affiliation":[{"name":"Institute of Theoretical Chemistry, College of Chemistry, Jilin University 4 , Changchun 120021, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6357-3039","authenticated-orcid":false,"given":"Zhao-Yan","family":"Sun","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences 1 , Changchun 130022, China"},{"name":"University of Science and Technology of China 2 , Hefei 230026, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2023,12,8]]},"reference":[{"key":"2023120811184524700_c1","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/s0734-743x(00)00038-5","volume":"25","year":"2001","journal-title":"Int. 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