[1]

Shang Z, Li H. 2024. Unraveling pyrolysis mechanisms of lignin dimer model compounds: neural network-based molecular dynamics simulation investigations. Fuel 357:129909

doi: 10.1016/j.fuel.2023.129909
[2]

Beaucamp A, Muddasar M, Amiinu IS, Moraes Leite M, Culebras M, et al. 2022. Lignin for energy applications – state of the art, life cycle, technoeconomic analysis and future trends. Green Chemistry 24:8193−8226

doi: 10.1039/D2GC02724K
[3]

Lu X, Gu X. 2022. A review on lignin pyrolysis: pyrolytic behavior, mechanism, and relevant upgrading for improving process efficiency. Biotechnology for Biofuels and Bioproducts 15:106

doi: 10.1186/s13068-022-02203-0
[4]

Wang S, Dai G, Yang H, Luo Z. 2017. Lignocellulosic biomass pyrolysis mechanism: a state-of-the-art review. Progress in Energy and Combustion Science 62:33−86

doi: 10.1016/j.pecs.2017.05.004
[5]

Kawamoto H. 2017. Lignin pyrolysis reactions. Journal of Wood Science 63:117−132

doi: 10.1007/s10086-016-1606-z
[6]

Supriyanto, Usino DO, Ylitervo P, Dou J, Sipponen MH, et al. 2020. Identifying the primary reactions and products of fast pyrolysis of alkali lignin. Journal of Analytical and Applied Pyrolysis 151:104917

doi: 10.1016/j.jaap.2020.104917
[7]

Liu C, Deng Y, Wu S, Mou H, Liang J, et al. 2016. Study on the pyrolysis mechanism of three guaiacyl-type lignin monomeric model compounds. Journal of Analytical and Applied Pyrolysis 118:123−129

doi: 10.1016/j.jaap.2016.01.007
[8]

Kostetskyy P, Broadbelt LJ. 2020. Progress in modeling of biomass fast pyrolysis: a review. Energy & Fuels 34:15195−15216

doi: 10.1021/acs.energyfuels.0c02295
[9]

Li G, Zheng F, Huang Q, Wang J, Niu B, et al. 2022. Molecular insight into pyrolysis processes via reactive force field molecular dynamics: a state-of-the-art review. Journal of Analytical and Applied Pyrolysis 166:105620

doi: 10.1016/j.jaap.2022.105620
[10]

Zhang T, Li X, Guo L. 2017. Initial reactivity of linkages and monomer rings in lignin pyrolysis revealed by ReaxFF molecular dynamics. Langmuir 33:11646−11657

doi: 10.1021/acs.langmuir.7b02053
[11]

Sakurai Y, Kameda R, Hiratsuka M, Kobayashi J. 2025. Initial pyrolysis behavior and char formation characteristics of lignin based on reactive molecular dynamics simulation. Chemical Engineering Science 310:121531

doi: 10.1016/j.ces.2025.121531
[12]

Liu Z, Ku X, Wang Z. 2025. Mechanism insights into hardwood lignin pyrolysis via ReaxFF molecular dynamics simulations. Biomass and Bioenergy 199:107938

doi: 10.1016/j.biombioe.2025.107938
[13]

Zhou Y, Dang Q, Wu Y, Lei T. 2021. A mechanistic investigation of lignin dimer fast pyrolysis from reactive molecular dynamics simulation. Journal of Environmental Chemical Engineering 9:106484

doi: 10.1016/j.jece.2021.106484
[14]

Wang M, Liu C. 2016. Theoretic studies on decomposition mechanism of o-methoxy phenethyl phenyl ether: primary and secondary reactions. Journal of Analytical and Applied Pyrolysis 117:325−333

doi: 10.1016/j.jaap.2015.10.016
[15]

Jiang X, Lu Q, Hu B, Liu J, Dong C, et al. 2018. Intermolecular interaction mechanism of lignin pyrolysis: a joint theoretical and experimental study. Fuel 215:386−394

doi: 10.1016/j.fuel.2017.11.084
[16]

Cui D, Yin H, Pan S, Wu S, Li J, et al. 2023. Mechanism of generation of substituted β-O-4 lignin dimer CH4 based on bimolecular pyrolysis study. Journal of the Energy Institute 109:101262

doi: 10.1016/j.joei.2023.101262
[17]

Hu M, Zhao S, Luo Y. 2023. ReaxFF MD and detailed reaction kinetic study on the thermal cracking and partial combustion of anisole: a biomass model tar compound. RSC Advances 13:36188−36199

doi: 10.1039/D3RA06177A
[18]

Nguyen TTP, Mai TV-T, Huynh LK. 2018. Detailed kinetic modeling of thermal decomposition of guaiacol – a model compound for biomass lignin. Biomass and Bioenergy 112:45−60

doi: 10.1016/j.biombioe.2018.02.006
[19]

Furutani Y, Dohara Y, Kudo S, Hayashi JI, Norinaga K. 2018. Theoretical study on elementary reaction steps in thermal decomposition processes of syringol-type monolignol compounds. The Journal of Physical Chemistry A 122:822−831

doi: 10.1021/acs.jpca.7b09450
[20]

Hu B, Zhang B, Xie WL, Jiang XY, Liu J, et al. 2020. Recent progress in quantum chemistry modeling on the pyrolysis mechanisms of lignocellulosic biomass. Energy & Fuels 34:10384−10440

doi: 10.1021/acs.energyfuels.0c01948
[21]

Ma H, Li T, Wu S, Zhang X. 2020. Effect of the interaction of phenolic hydroxyl with the benzene rings on lignin pyrolysis. Bioresource Technology 309:123351

doi: 10.1016/j.biortech.2020.123351
[22]

Liu X, Sun R, Shao K, Zhang J. 2023. Mechanism of thermal decomposition of hydroxyacetone: a flash pyrolysis vacuum ultraviolet photoionization time-of-flight mass spectrometry and density functional theory study. The Journal of Physical Chemistry A 127:9590−9600

doi: 10.1021/acs.jpca.3c06019
[23]

Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, et al. 2016. Gaussian 16 Rev. B. 01. Wallingford, CT: Gaussian Headquarters. https://gaussian.com/gaussian16

[24]

Martínez L, Andrade R, Birgin EG, Martínez JM. 2009. PACKMOL: a package for building initial configurations for molecular dynamics simulations. Journal of Computational Chemistry 30:2157−2164

doi: 10.1002/jcc.21224
[25]

Stukowski A. 2010. Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool. Modelling and Simulation in Materials Science and Engineering 18:015012

doi: 10.1088/0965-0393/18/1/015012
[26]

Thompson AP, Aktulga HM, Berger R, Bolintineanu DS, Brown WM, et al. 2022. LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. Computer Physics Communications 271:108171

doi: 10.1016/j.cpc.2021.108171
[27]

Ashraf C, van Duin ACT. 2017. Extension of the ReaxFF combustion force field toward syngas combustion and initial oxidation kinetics. The Journal of Physical Chemistry A 121:1051−1068

doi: 10.1021/acs.jpca.6b12429
[28]

Jiang C, Liang W, Li K, Barati M, Conejo A, et al. 2023. A reactive molecular dynamics study of thermal pyrolysis behavior and mechanisms of lignin during the hydrothermal process: the function of the water molecules. Bioresource Technology 368:128338

doi: 10.1016/j.biortech.2022.128338
[29]

Zhang T, Li X, Qiao X, Zheng M, Guo L, et al. 2016. Initial mechanisms for an overall behavior of lignin pyrolysis through large-scale ReaxFF molecular dynamics simulations. Energy & Fuels 30:3140−3150

doi: 10.1021/acs.energyfuels.6b00247
[30]

Döntgen M, Przybylski-Freund MD, Kröger LC, Kopp WA, Ismail AE, et al. 2015. Automated discovery of reaction pathways, rate constants, and transition states using reactive molecular dynamics simulations. Journal of Chemical Theory and Computation 11:2517−2524

doi: 10.1021/acs.jctc.5b00201
[31]

Dai G, Zhu Y, Yang J, Pan Y, Wang G, et al. 2019. Mechanism study on the pyrolysis of the typical ether linkages in biomass. Fuel 249:146−153

doi: 10.1016/j.fuel.2019.03.099
[32]

Furimsky E. 2000. Catalytic hydrodeoxygenation. Applied Catalysis A: General 199:147−190

doi: 10.1016/S0926-860X(99)00555-4
[33]

Yerrayya A, Natarajan U, Vinu R. 2019. Fast pyrolysis of guaiacol to simple phenols: experiments, theory and kinetic model. Chemical Engineering Science 207:619−630

doi: 10.1016/j.ces.2019.06.025
[34]

Zhou Z, Shen Y, Sun R, Liu X, Ren H, et al. 2025. Unraveling the radical pathways: quinone derivatives formation in the pyrolysis of lignin model compound 2-methoxy-4-propylphenol. Journal of Analytical and Applied Pyrolysis 186:106966

doi: 10.1016/j.jaap.2025.106966
[35]

Li L, Van de Vijver R, Eschenbacher A, Vermeire FH, Van Geem KM. 2022. Experimental and kinetic modeling study on the gas-phase pyrolysis of hydroxycinnamaldehyde model compounds. Energy & Fuels 36:12031−12045

doi: 10.1021/acs.energyfuels.2c02042
[36]

Huang J, Liu C, Tong H, Li W, Wu D. 2014. A density functional theory study on formation mechanism of CO, CO2 and CH4 in pyrolysis of lignin. Computational and Theoretical Chemistry 1045:1−9

doi: 10.1016/j.comptc.2014.06.009