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To study the chemical structure response and gas generation mechanism of coals under stress, a series of high-temperature and high-pressure coaxial compression deformation experiments of anthracites were carried out. 13C NMR and FTIR results show a decrease of aliphatic \u2013C\u2013H, fal and falO in the deformed anthracites, indicating the aromatization process induced by the stress condensation. Methyl and quaternary carbons are dissociated more easily than methylene and methyne carbons, whereas ether bonds are more susceptible to cleavage than carbonyl carbon under stress. The shedding of these structures increases the aromatic degree and promotes the polycondensation degree of aromatic rings. Besides, the effect of stress on the chemical structure evolution of anthracite is closely related to temperature. At 300 \u00b0C, the decrease of aliphatic carbon and the increase of aromatic carbon in the deformed samples are higher than heated samples, while lower at 350 and 400 \u00b0C, indicating the suppression of stress at high temperatures. The correlation of the aliphatic carbon content, aromatic carbon content, and polycondensation degree with strain rates is not obvious at different temperatures, which may be related to the inconsistency in the bond-breaking sequence between mechanolysis and pyrolysis, and the uneven distribution of stress. This study provides a theoretical basis for understanding the source of excess gas in coal mines.<\/jats:p>","DOI":"10.1021\/acsomega.6c03381","type":"journal-article","created":{"date-parts":[[2026,7,18]],"date-time":"2026-07-18T03:22:58Z","timestamp":1784344978000},"page":"45077-45091","source":"Crossref","is-referenced-by-count":0,"title":["Insight into the\nChemical Structure Response of Anthracites\nto Stress by 13C NMR and FTIR"],"prefix":"10.1021","volume":"11","author":[{"given":"Nannan","family":"Cheng","sequence":"first","affiliation":[{"name":"Henan Polytechnic University , , ,","place":["Jiaozuo, China, 454003"]},{"name":"Henan Key Laboratory of Coal Measure Unconventional Resources Accumulation and Exploitation , ,","place":["Jiaozuo, China, 454003"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xian","family":"Wang","sequence":"additional","affiliation":[{"name":"Henan Polytechnic University , , ,","place":["Jiaozuo, China, 454003"]},{"name":"Henan Key Laboratory of Coal Measure Unconventional Resources Accumulation and Exploitation , ,","place":["Jiaozuo, China, 454003"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Wenhui","family":"Yan","sequence":"additional","affiliation":[{"name":"Henan Polytechnic University , , ,","place":["Jiaozuo, China, 454003"]},{"name":"Henan Key Laboratory of Coal Measure Unconventional Resources Accumulation and Exploitation , ,","place":["Jiaozuo, China, 454003"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Quanlin","family":"Hou","sequence":"additional","affiliation":[{"name":"University of Chinese Academy of Sciences , , ,","place":["Beijing, China, 100049"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2718-5469","authenticated-orcid":true,"given":"Mengyan","family":"Shi","sequence":"additional","affiliation":[{"name":"Henan Polytechnic University , , ,","place":["Jiaozuo, China, 454003"]},{"name":"Henan Key Laboratory of Coal Measure Unconventional Resources Accumulation and Exploitation , ,","place":["Jiaozuo, China, 454003"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jienan","family":"Pan","sequence":"additional","affiliation":[{"name":"Henan Polytechnic University , , ,","place":["Jiaozuo, China, 454003"]},{"name":"Henan Key Laboratory of Coal Measure Unconventional Resources Accumulation and Exploitation , ,","place":["Jiaozuo, China, 454003"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,7,17]]},"reference":[{"key":"2026080409242267200_cit1","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/j.fuel.2011.11.025","article-title":"The molecular representations of coal \u2013 A review","volume":"96","author":"Mathews","year":"2012","journal-title":"Fuel"},{"key":"2026080409242267200_cit2","doi-asserted-by":"publisher","first-page":"143967","DOI":"10.1016\/j.molstruc.2025.143967","article-title":"Development\nand optimization of coal molecular structure model based on polycyclic\naromatic hydrocarbon skeleton","volume":"1350","author":"Chang","year":"2026","journal-title":"J. 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