A ReaxFF molecular dynamics study on the hydropyrolysis process of Huadian oil shale kerogen

References

• Gwyn JE. Oil from shale as a viable replacement of depleted crude reserves: processes and challenges. Fuel Proces Technol. 2001;70(1):27–40.
   Web of Science ®Google Scholar
• Tong J, Han X, Wang S, et al. Evaluation of structural characteristics of Huadian oil shale kerogen using direct techniques (solid-state 13C NMR, XPS. FT-IR, and XRD). Energy Fuels. 2011;25(9):4006–4013.
   Web of Science ®Google Scholar
• Qian J, Wang J. World oil shale utilization and its future. J JiLin Univ (Earth Sci Ed). 2006;36(6):877–887.
   Google Scholar
• Maheshwari U, Gaikwad S. Shale gas as a potential source of unconventional reserve for crude oil. 2014 AIChE Spring Meeting & 10th Global Congress on Process Safety; 2014.
   Google Scholar
• Tong J, Jiang X, Han X, et al. Evaluation of the macromolecular structure of Huadian oil shale kerogen using molecular modeling. Fuel. 2016;181:330–339.
   Web of Science ®Google Scholar
• Chang Z, Duan P, Xu Y. Catalytic hydropyrolysis of microalgae: influence of operating variables on the formation and composition of bio-oil. Bioresour Technol. 2015;184:349–354.
   PubMed Web of Science ®Google Scholar
• Machado MA, He S, Davies TE, et al. Renewable fuel production from hydropyrolysis of residual biomass using molybdenum carbide-based catalysts: an analytical Py-GC/MS investigation. Catal Today. 2018;302:161–168.
   Web of Science ®Google Scholar
• Canel M, Misirlioglu Z, Sinag A. Hydropyrolysis of a Turkish lignite (tuncbilek) and effect of temperature and pressure on product distribution. Energy Convers Manage. 2005;46(13/14):2185–2197.
   Web of Science ®Google Scholar
• Canel M, Misirlioglu Z, Canel E, et al. Distribution and comparing of volatile products during slow pyrolysis and hydropyrolysis of Turkish lignites. Fuel. 2016;186:504–517.
   Web of Science ®Google Scholar
• Li B, Mitchell SC, Snape CE. Effect of heating rate on normal and catalytic fixed-bed hydropyrolysis of coals. Fuel. 1996;75(12):1393–1396.
   Web of Science ®Google Scholar
• Güell AJ, Cai HY, Dugwell DR, et al. Combustion and gasification reactivities of hydropyrolysis chars: effect of pressure and heating rate. Fuel Process Technol. 1993;36(1-3):259–265.
   Web of Science ®Google Scholar
• Gibbins-Matham J, Kandiyoti R. An investigation of heating rate and pressure effects in coal pyrolysis and hydropyrolysis. Prepr Pap Am Chem Soc Div Fuel Chem. 1988;33:67–74.
   Google Scholar
• Van Duin AC, Dasgupta S, Lorant F, et al. ReaxFF: a reactive force field for hydrocarbons. J Phys Chem A. 2001;105(41):9396–9409.
   Web of Science ®Google Scholar
• Liang YH, Wang F, Zhang H, et al. A ReaxFF molecular dynamics study on the mechanism of organic sulfur transformation in the hydropyrolysis process of lignite. Fuel Process Technol. 2015;147(1):32–40.
   Google Scholar
• Wang JP, Wang YN, Li GY, et al. ReaxFF molecular dynamics study on nitrogen-transfer mechanism in the hydropyrolysis process of lignite. Chem Phys Lett. 2020;744:137214.
   PubMed Web of Science ®Google Scholar
• Li YY, Li GY, Zhang H, et al. Reaxff study on nitrogen-transfer mechanism in the oxidation process of lignite. Fuel. 2017;193:331–342.
   Web of Science ®Google Scholar
• Zheng M, Li X, Nie F, et al. Investigation of overall pyrolysis stages for Liulin bituminous coal by large-scale ReaxFF molecular dynamics. Energy Fuels. 2017;31(4):3675–3683.
   Web of Science ®Google Scholar
• Xu F, Liu H, Wang Q, et al. Study of non-isothermal pyrolysis mechanism of lignite using ReaxFF molecular dynamics simulations. Fuel. 2019;256:115884.
   Web of Science ®Google Scholar
• Hong DK, Shu HK, Guo X, et al. Molecular dynamics simulations study of brown coal pyrolysis using ReaxFF method. In International Symposium on Coal Combustion. Singapore: Springer; 2015. p. 59–67.
   Google Scholar
• Zhan JH, Wu R, Liu X, et al. Preliminary understanding of initial reaction process for subbituminous coal pyrolysis with molecular dynamics simulation. Fuel. 2014;134:283–292.
   Web of Science ®Google Scholar
• Zheng M, Wang Z, Li X, et al. Initial reaction mechanisms of cellulose pyrolysis revealed by ReaxFF molecular dynamics. Fuel. 2016;177:130–141.
   Web of Science ®Google Scholar
• Zhang Y, Wang X, Li Q, et al. A ReaxFF molecular dynamics study of the pyrolysis mechanism of oleic-type triglycerides. Energy Fuels. 2015;29(8):5056–5068.
   Web of Science ®Google Scholar
• Yang Z, He YH. Pyrolysis of octanitrocubane via molecular dynamics simulations. Acta Phys. Chim Sin. 2016;32(4):921–928.
   Web of Science ®Google Scholar
• Zhao T, Li T, Xin Z, et al. A ReaxFF-based molecular dynamics simulation of the pyrolysis mechanism for polycarbonate. Energy Fuels. 2018;32(2):2156–2162.
   Web of Science ®Google Scholar
• Lu X, Wang X, Li Q, et al. A ReaxFF-based molecular dynamics study of the pyrolysis mechanism of polyimide. Polym Degrad Stab. 2015;114:72–80.
   Web of Science ®Google Scholar
• Zhang YM, Li JL, Wang XY, et al. Research on pyrolysis of toluene under microwave heating by using ReaxFF molecular dynamics simulations. Mol Phys. 2014;112(12):1724–1730.
   Web of Science ®Google Scholar
• Arvelos S, Abraho O, Hori CE. ReaxFF molecular dynamics study on the pyrolysis process of cyclohexanone. J Anal Appl Pyrolysis. 2019;141:104620.
   Web of Science ®Google Scholar
• Diao Z, Zhao Y, Chen B, et al. ReaxFF reactive force field for molecular dynamics simulations of epoxy resin thermal decomposition with model compound. J Anal Appl Pyrolysis. 2013;104:618–624.
   Web of Science ®Google Scholar
• Zhang Z, Zhang H, Chai J, et al. Reactive molecular dynamics simulation of oil shale combustion using the ReaxFF reactive force field. Energy Sources Part A. 2019. DOI:10.1080/15567036.2019.1624887.
   Google Scholar
• Zhang Z, Guo L, Zhang H, et al. Comparing product distribution and desulfurization during direct pyrolysis and hydropyrolysis of Longkou oil shale kerogen using reactive MD simulations. Int J Hydrogen Energy. 2019;44(47):25335–25346.
   Web of Science ®Google Scholar
• Makeen YM, Abdullah WH, Abdul Ghofur MN, et al. Hydrocarbon generation potential of Oligocene oil shale deposit at onshore Penyu Basin, Chenor, Pahang, Malaysia. Energy Fuels. 2019;33(1):89–105.
   Web of Science ®Google Scholar
• Hakimi MH, Abdullah WH, Alqudah M, et al. Pyrolysis analyses and bulk kinetic models of the Late Cretaceous oil shales in Jordan and their implications for early mature sulphur-rich oil generation potential. Mar Pet Geol. 2018;91:764–775.
   Web of Science ®Google Scholar
• Ru X, Cheng Z, Song L, et al. Experimental and computational studies on the average molecular structure of Chinese Huadian oil shale kerogen. J Mol Struct. 2012;1030(26):10–18.
   Google Scholar
• Qian Y, Zhan JH, Lai D, et al. Primary understanding of non-isothermal pyrolysis behavior for oil shale kerogen using reactive molecular dynamics simulation. Int J Hydrogen Energy. 2016;41(28):12093–12100.
   Web of Science ®Google Scholar
• Liu X, Zhan JH, Lai D, et al. Initial pyrolysis mechanism of oil shale kerogen with reactive molecular dynamics simulation. Energy Fuels. 2015;29(5):2987–2997.
   Web of Science ®Google Scholar
• Salmon E, van Duin AC, Lorant F, et al. Thermal decomposition process in algaenan of Botryococcus braunii race L. Part 2: molecular dynamics simulations using the ReaxFF reactive force field. Org Geochem. 2009;40(3):416–427.
   Web of Science ®Google Scholar