{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,21]],"date-time":"2026-02-21T05:14:50Z","timestamp":1771650890396,"version":"3.50.1"},"reference-count":29,"publisher":"Public Library of Science (PLoS)","issue":"8","license":[{"start":{"date-parts":[[2023,8,7]],"date-time":"2023-08-07T00:00:00Z","timestamp":1691366400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["52174183"],"award-info":[{"award-number":["52174183"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Scientific Research Project of Guangdong Provincial Department of Education\u2014Young Innovative Talents Project","award":["2022KQNCX141"],"award-info":[{"award-number":["2022KQNCX141"]}]}],"content-domain":{"domain":["www.plosone.org"],"crossmark-restriction":false},"short-container-title":["PLoS ONE"],"abstract":"<jats:p>Mastering the molecular structure of coal is important for the effective utilization of coal. For a detailed study of the microstructural characteristics of Tiebei lignite, its molecular structure was characterized by elemental analysis, solid <jats:sup>13<\/jats:sup>C nuclear magnetic resonance (<jats:sup>13<\/jats:sup>C NMR), Fourier-transform infrared (FT-IR) spectroscopy, X-ray photoelectron spectroscopy (XPS), and X-ray diffraction (XRD). The results showed that the aromatic carbon content of Tiebei lignite was 51.98%, the aromatic carbon structure was mainly composed of benzene and naphthalene, and the ratio of aromatic bridgehead carbon to surrounding carbon X<jats:sub>bp<\/jats:sub> was 0.14. Oxygen existed in phenol, ether, carbonyl, and carboxyl; nitrogen-containing structures mainly existed in the form of pyrrole and pyridine; sulfur mainly existed in thiophene sulfur; and aromatic substitution was mainly in the form of trisubstitution. The molecular formula of the macromolecular structure model of Tiebei lignite was C<jats:sub>190<\/jats:sub>H<jats:sub>161<\/jats:sub>O<jats:sub>57<\/jats:sub>N<jats:sub>2<\/jats:sub>, and the <jats:sup>13<\/jats:sup>C NMR spectrum of the model was in good agreement with the experimental results, which fully verified the accuracy of the macromolecular structure model of Tiebei lignite. The construction of a macromolecular structure model of Tiebei lignite is essential to intuitively understand the molecular structure characteristics of Tiebei lignite and to provide theoretical support and guidance for the micromechanism research and prevention of lignite spontaneous combustion and other disasters.<\/jats:p>","DOI":"10.1371\/journal.pone.0289328","type":"journal-article","created":{"date-parts":[[2023,8,7]],"date-time":"2023-08-07T17:25:51Z","timestamp":1691429151000},"page":"e0289328","update-policy":"https:\/\/doi.org\/10.1371\/journal.pone.corrections_policy","source":"Crossref","is-referenced-by-count":7,"title":["Construction and optimization of macromolecular structure model of Tiebei lignite"],"prefix":"10.1371","volume":"18","author":[{"given":"Jinzhang","family":"Jia","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0009-0005-5098-6562","authenticated-orcid":true,"given":"Lingyi","family":"Xiao","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Dongming","family":"Wang","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Dan","family":"Zhao","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yinghuan","family":"Xing","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yumo","family":"Wu","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"340","published-online":{"date-parts":[[2023,8,7]]},"reference":[{"key":"pone.0289328.ref001","article-title":"The future of coal supply in China based on non-fossil energy development and carbon price strategies","volume":"220","author":"D Jie","year":"2021","journal-title":"Energy"},{"key":"pone.0289328.ref002","doi-asserted-by":"crossref","first-page":"1042","DOI":"10.1016\/j.fuel.2019.02.076","article-title":"Structural characterization of Baiyinhua lignite via direct and thermal decomposition methods","volume":"253","author":"JH Lv","year":"2019","journal-title":"Fuel"},{"key":"pone.0289328.ref003","doi-asserted-by":"crossref","first-page":"138","DOI":"10.1016\/j.psep.2020.06.017","article-title":"Experimental investigation on using ionic liquid to control spontaneous combustion of lignite","volume":"142","author":"Z Bai","year":"2020","journal-title":"Process Safety and Environmental Protection"},{"key":"pone.0289328.ref004","doi-asserted-by":"crossref","first-page":"7","DOI":"10.1016\/j.fuel.2013.07.113","article-title":"Using the ReaxFF reactive force field for molecular dynamics simulations of the spontaneous combustion of lignite with the Hatcher lignite model","volume":"116","author":"B Chen","year":"2014","journal-title":"Fuel"},{"key":"pone.0289328.ref005","doi-asserted-by":"crossref","first-page":"326","DOI":"10.1016\/j.fuel.2014.07.058","article-title":"Molecular dynamic simulation of spontaneous combustion and pyrolysis of brown coal using ReaxFF","volume":"136","author":"S Bhoi","year":"2014","journal-title":"Fuel"},{"issue":"5","key":"pone.0289328.ref006","doi-asserted-by":"crossref","first-page":"567","DOI":"10.1021\/ie50389a010","article-title":"Theory of coal pyrolysis","volume":"34","author":"W Fuchs","year":"1942","journal-title":"Industrial &Engineering Chemistry"},{"issue":"2","key":"pone.0289328.ref007","first-page":"147","article-title":"The distribution of hydrogen in coals and its relation to coalStructure","volume":"39","author":"P H. 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