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The results indicate that when the strain rate is below 1 \u00d7 1010\u00a0s\u22121, coal exhibits ductile failure. The stress\u2013strain curve comprises four stages: elastic, plastic, strain hardening, and unstable crack propagation. When the strain rate exceeds 5 \u00d7 1010\u00a0s\u22121, the strain hardening stage disappears, and the failure mode transitions to brittle, with a critical transition interval between 1 \u00d7 1010 and 5 \u00d7 1010\u00a0s\u22121. Porosity shows a positive correlation with strain. At low strain rates, pores with a diameter less than 0.5\u00a0nm reversibly close, which is conducive to the progressive damage of toughness failure. Pores with a diameter greater than 0.5\u00a0nm irreversibly expand at high strain rates, directly causing brittle failure. The combined influence of hydrogen bonding and \u03c0\u2013\u03c0 stacking contributes to strain hardening during ductile deformation. After fracture, the planes of aromatic ring align parallel to the tensile direction, and aliphatic chains are straightened along it. The overall change in the potential energy of the system is primarily governed by van der Waals energy. At low strain rates, energy is gradually dissipated through molecular structural adjustments, manifesting as plasticity. At high strain rates, energy accumulates rapidly and cannot be dissipated in a timely manner, resulting in sudden brittle failure. This study provides a theoretical microscopic basis for understanding the disaster mechanisms induced by dynamic disturbances in coal mines.<\/jats:p>","DOI":"10.1063\/5.0324400","type":"journal-article","created":{"date-parts":[[2026,5,4]],"date-time":"2026-05-04T15:50:46Z","timestamp":1777909846000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":0,"title":["Investigating tensile fracture mechanisms in bituminous coal microstructure across strain rates using molecular dynamics simulation"],"prefix":"10.1063","volume":"164","author":[{"ORCID":"https:\/\/orcid.org\/0009-0007-5329-7687","authenticated-orcid":false,"given":"Tianxuan","family":"Hao","sequence":"first","affiliation":[{"name":"School of Safety Science and Engineering, Henan Polytechnic University 1 , Jiaozuo 454003,","place":["China"]},{"name":"State Collaborative Innovation Center of Coal Work Safety and Clean-Efficiency Utilization 2 , Jiaozuo 454003,","place":["China"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0009-0007-9196-6562","authenticated-orcid":false,"given":"Shiyu","family":"Yang","sequence":"additional","affiliation":[{"name":"School of Safety Science and Engineering, Henan Polytechnic University 1 , Jiaozuo 454003,","place":["China"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4632-5663","authenticated-orcid":false,"given":"Fan","family":"Li","sequence":"additional","affiliation":[{"name":"School of Safety Science and Engineering, Henan Polytechnic University 1 , Jiaozuo 454003,","place":["China"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7630-0200","authenticated-orcid":false,"given":"Haidong","family":"Chen","sequence":"additional","affiliation":[{"name":"School of Safety Science and Engineering, Henan Polytechnic University 1 , Jiaozuo 454003,","place":["China"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8883-9799","authenticated-orcid":false,"given":"Lizhen","family":"Zhao","sequence":"additional","affiliation":[{"name":"School of National Safety and Emergency Management, Henan Polytechnic University 3 , Jiaozuo 454003,","place":["China"]}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","published-online":{"date-parts":[[2026,5,4]]},"reference":[{"issue":"1","key":"2026050411504098000_c1","doi-asserted-by":"publisher","first-page":"1","DOI":"10.13225\/j.cnki.jccs.YG25.0016","article-title":"Scientific problems and key technologies for safe and efficient mining of deep coal resources","volume":"50","year":"2025","journal-title":"J.\u00a0China Coal Soc."},{"issue":"1","key":"2026050411504098000_c2","doi-asserted-by":"publisher","first-page":"311","DOI":"10.13225\/j.cnki.jccs.2024.0228","article-title":"Typical characteristics of deep coal seams with high outburst risk, outburst inducing mechanism and prevention measures","volume":"50","year":"2025","journal-title":"J.\u00a0China Coal Soc."},{"issue":"4","key":"2026050411504098000_c3","doi-asserted-by":"publisher","first-page":"1411","DOI":"10.1007\/s00603-013-0463-y","article-title":"A review of dynamic experimental techniques and mechanical behaviour of rock materials","volume":"47","year":"2013","journal-title":"Rock Mech. 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