Mechanistic insights into the evolution of microscopic molecular structures of bituminous coal and lignite during carbonization: a ReaxFF molecular dynamics study.

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Title: Mechanistic insights into the evolution of microscopic molecular structures of bituminous coal and lignite during carbonization: a ReaxFF molecular dynamics study.
Authors: Li K; School of Metallurgical and Ecological Engineering, University of Science and Technology Beijing, Haidian District, 30 Xueyuan Rd., Beijing, 100083, People's Republic of China., He X; School of Metallurgical and Ecological Engineering, University of Science and Technology Beijing, Haidian District, 30 Xueyuan Rd., Beijing, 100083, People's Republic of China., Zhang J; School of Metallurgical and Ecological Engineering, University of Science and Technology Beijing, Haidian District, 30 Xueyuan Rd., Beijing, 100083, People's Republic of China. zhang.jianliang@hotmail.com.; School of Chemical Engineering, The University of Queensland, St Lucia, QLD, 4072, Australia. zhang.jianliang@hotmail.com., Jiang C; Technical Support Center for Prevention and Control of Disastrous Accidents in Metal Smelting, University of Science and Technology Beijing, Haidian District, 30 Xueyuan Rd., Beijing, 100083, People's Republic of China. jiangchunhe@ustb.edu.cn., Ren S; School of Energy and Power Engineering, Multiphase Flow in Power Engineering, Xi'an Jiaotong University, Xi'an, 710049, Shaanxi, People's Republic of China., Sun Z; School of Metallurgical and Ecological Engineering, University of Science and Technology Beijing, Haidian District, 30 Xueyuan Rd., Beijing, 100083, People's Republic of China., Zou Q; School of Metallurgical and Ecological Engineering, University of Science and Technology Beijing, Haidian District, 30 Xueyuan Rd., Beijing, 100083, People's Republic of China.
Source: Journal of molecular modeling [J Mol Model] 2025 Aug 01; Vol. 31 (8), pp. 227. Date of Electronic Publication: 2025 Aug 01.
Publication Type: Journal Article
Journal Info: Publisher: Springer Country of Publication: Germany NLM ID: 9806569 Publication Model: Electronic Cited Medium: Internet ISSN: 0948-5023 (Electronic) Linking ISSN: 09485023 NLM ISO Abbreviation: J Mol Model Subsets: MEDLINE; PubMed not MEDLINE
Database: MEDLINE Ultimate
Description
ISSN:0948-5023
DOI:10.1007/s00894-025-06438-0