caa a22 4500 605512876 CHVBK 20210128100657.0 cr unu---uuuuu 210128e20150801xx s 000 0 eng 10.1007/s00894-015-2738-6 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2738-6 Molecular model and ReaxFF molecular dynamics simulation of coal vitrinite pyrolysis [Elektronische Daten] [Wu Li, Yan-ming Zhu, Geoff Wang, Yang Wang, Yu Liu] Vitrinite in coal, the mainly generating methane maceral, plays an important role in hydrocarbon generation of coal. This study aims at obtaining products formation mechanism of vitrinite pyrolysis, and hence determining the chemical bond, molecular liquefaction activity, and reactions mechanism of methane and C2-4 during pyrolysis. The ReaxFF molecular dynamics (MD) simulation was carried out at temperature of 1500K in order to investigate the mechanism of vitrinite pyrolysis. Initially, a minimum energy conformational structure model was constrained by a combination of elemental and carbon-13 nuclear magnetic resonance (13C NMR) literature data. The model analysis shows the chemical and physical parameters of vitrinite pyrolysis are broadly consistent with the experimental data. Based on the molecular model, ReaxFF MD simulations further provide information of unimolecule such as bond length, and chemical shift, and hence the total population and energy of main products. Molecules bond and pyrolysis fragments, based on active bond analyzed, revealed pyrolysis products of single vitrinite molecule with aliphatic C-C bond, especially ring and chain aliphatic as liquefaction activity. The molecular cell whose density is 0.9g/cm3 with lowest energy accords with the experimental density 1.33g/cm3. The content of main products after pyrolysis, classifying as CH4, H2O, and H2, was changed along with the increasing temperature. The gas molecule, fragments and generation pathways of CO2, H2, CH4, and C2H6 were also elucidated. These results show agreement with experimental observations, implying that MD simulation can provide reasonable explanation for the reaction processes involved in coal vitrinite pyrolysis. Thus the mechanism of coal hydrocarbon generation was revealed at the molecular level. Springer-Verlag Berlin Heidelberg, 2015 Coal nationallicence Molecular model nationallicence Pyrolysis nationallicence ReaxFF molecular dynamics nationallicence Vitrinite nationallicence Li Wu Key Laboratory of Coalbed Methane Resource & Reservoir Formation Process, Ministry of Education, China University of Mining & Technology, 221116, Xuzhou, People's Republic of China aut Zhu Yan-ming Key Laboratory of Coalbed Methane Resource & Reservoir Formation Process, Ministry of Education, China University of Mining & Technology, 221116, Xuzhou, People's Republic of China aut Wang Geoff School of Chemical Engineering, The University of Queensland, St. Lucia, 4072, Brisbane, QLD, Australia aut Wang Yang Key Laboratory of Coalbed Methane Resource & Reservoir Formation Process, Ministry of Education, China University of Mining & Technology, 221116, Xuzhou, People's Republic of China aut Liu Yu Key Laboratory of Coalbed Methane Resource & Reservoir Formation Process, Ministry of Education, China University of Mining & Technology, 221116, Xuzhou, People's Republic of China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/8(2015-08-01), 1-13 1610-2940 21:8<1 2015 21 894 https://doi.org/10.1007/s00894-015-2738-6 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2738-6 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Li Wu Key Laboratory of Coalbed Methane Resource & Reservoir Formation Process, Ministry of Education, China University of Mining & Technology, 221116, Xuzhou, People's Republic of China aut NATIONALLICENCE 700 1- Zhu Yan-ming Key Laboratory of Coalbed Methane Resource & Reservoir Formation Process, Ministry of Education, China University of Mining & Technology, 221116, Xuzhou, People's Republic of China aut NATIONALLICENCE 700 1- Wang Geoff School of Chemical Engineering, The University of Queensland, St. Lucia, 4072, Brisbane, QLD, Australia aut NATIONALLICENCE 700 1- Wang Yang Key Laboratory of Coalbed Methane Resource & Reservoir Formation Process, Ministry of Education, China University of Mining & Technology, 221116, Xuzhou, People's Republic of China aut NATIONALLICENCE 700 1- Liu Yu Key Laboratory of Coalbed Methane Resource & Reservoir Formation Process, Ministry of Education, China University of Mining & Technology, 221116, Xuzhou, People's Republic of China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/8(2015-08-01), 1-13 1610-2940 21:8<1 2015 21 894