Molecular simulation for physisorption characteristics of O2 in low-rank coals

Energy - Tập 242 - Trang 122538 - 2022
Bo Tan1, Gang Cheng1, Shuhui Fu1, Haiyan Wang2, Zixu Li1, Xuedong Zhang1
1Faculty of Emergency Management and Safety Engineering, China University of Mining and Technology (Beijing), Beijing, China
2Faculty of Civil and Resource Engineering, University of Science and Technology Beijing, Beijing, China

Tài liệu tham khảo

Petroleum, 2020 Aydin, 2012, Analysis and mitigation opportunities of methane emissions from the energy sector, Energy Sources, Part A Recovery, Util Environ Eff, 34, 967, 10.1080/15567031003716725 Aydin, 2015, The modeling and projection of primary energy consumption by the sources, Energy Sources B Energy Econ Plann, 10, 67, 10.1080/15567249.2013.771716 Tan, 2019, Firefighting of subsurface coal fires with comprehensive techniques for detection and control: a case study of the Fukang coal fire in the Xinjiang region of China, Environ Sci Pollut Control Ser, 26, 29570, 10.1007/s11356-019-06129-3 Demir, 2020, Investigation of the effect of reactor size on spontaneous combustion properties of coals with different coalification degrees, Arab J Geosci, 13, 730, 10.1007/s12517-020-05698-9 Kuenzer, 2012, Geomorphology of coal seam fires, Geomorphology, 138, 209, 10.1016/j.geomorph.2011.09.004 Wu, 2016, A comprehensive assessment of ecological sensitivity for a coal-fired power plant in Xilingol, Inner Mongolia, Int J Sustain Dev World Ecol, 24, 420, 10.1080/13504509.2016.1273268 Aydin, 2015, The application of trend analysis for coal demand modeling, Energy Sources B Energy Econ Plann, 10, 183, 10.1080/15567249.2013.813611 Arisoy, 2015, Reaction kinetics of coal oxidation at low temperatures, Fuel, 159, 412, 10.1016/j.fuel.2015.06.054 Beamish, 2000, Adiabatic testing procedures for determining the self-heating propensity of coal and sample ageing effects, Thermochim Acta, 362, 79, 10.1016/S0040-6031(00)00588-8 Zhou, 2020, The characterization of free radical reaction in coal low-temperature oxidation with different oxygen concentration, Fuel, 262 Meng, 2020, Insight on adsorption mechanism of coal molecules at different ranks, Fuel, 267, 10.1016/j.fuel.2020.117234 Yu, 2019, Competitive adsorption of CO2/N2/CH4 onto coal vitrinite macromolecular: effects of electrostatic interactions and oxygen functionalities, Fuel, 235, 23, 10.1016/j.fuel.2018.07.087 Huang, 2020, The interaction of perrhenate and acidic/basic oxygen-containing groups on biochar surface: a DFT study, Chem Eng J, 381 Kang, 2018, Monte Carlo and molecular dynamic simulations of CH4 diffusion in kaolinite as functions of pressure and temperature, J Nat Gas Sci Eng, 54, 65, 10.1016/j.jngse.2018.03.024 Dang, 2017, Molecular simulation of CO2/CH4 adsorption in brown coal: effect of oxygen-, nitrogen-, and sulfur-containing functional groups, Appl Surf Sci, 423, 33, 10.1016/j.apsusc.2017.06.143 Xu, 2016, CO2 adsorption-assisted CH4 desorption on carbon models of coal surface: a DFT study, Appl Surf Sci, 375, 196, 10.1016/j.apsusc.2016.01.236 Lei, 2017, Constructions of coal and char molecular models based on the molecular simulation technology, J Fuel Chem Technol, 45, 769 Zhang, 2017, Fractal evolution under in situ pressure and sorption conditions for coal and shale, Sci Rep, 7, 1 Mathews, 2012, The molecular representations of coal – a review, Fuel, 96, 1, 10.1016/j.fuel.2011.11.025 Takanohashi, 2002, Construction of a model structure for upper freeport coal using C-13 NMR chemical shift calculations, Energy Fuel, 16, 379, 10.1021/ef0101154 Song, 2017, Macromolecule simulation and CH4 adsorption mechanism of coal vitrinite, Appl Surf Sci, 396, 291, 10.1016/j.apsusc.2016.10.127 Zhuo, 2018, Thermogravimetric analysis of textile dyeing sludge (TDS) in N2/CO2/O2 atmospheres and its combustion model with coal, Water Environ Res, 90, 30, 10.2175/106143017X15054988926514 Zheng, 2018, Investigation of N behavior during coal pyrolysis and oxidation using ReaxFF molecular dynamics, Fuel, 233, 867, 10.1016/j.fuel.2018.06.133 Meng, 2018, Molecular model construction and study of gas adsorption of Zhaozhuang coal, Energy Fuel, 32, 9727, 10.1021/acs.energyfuels.8b01940 Zhang, 2020, Molecular simulation of the adsorption-induced deformation during CO2 sequestration in shale and coal carbon slit pores, Fuel, 272 Hu, 2010, Small-molecule gas sorption and diffusion in coal: molecular simulation, Energy, 35, 2939, 10.1016/j.energy.2010.03.028 Zhong, 2011, Oxygen physisorption characteristics of coal, Mater Sci Forum, 704–705, 897, 10.4028/www.scientific.net/MSF.704-705.897 Tan, 2020, Experimental study on the physisorption characteristics of O2 in coal powder are effected by coal nanopore structure, Sci Rep, 10, 6946, 10.1038/s41598-020-63988-4 Ren, 2020, Thermal properties of coal during low temperature oxidation using a grey correlation method, Fuel, 260 Wang, 2010, Changes in active functional groups during low-temperature oxidation of coal, Min Sci Technol, 20, 35 Qi, 2013, Environmental hazards OF coal fire and their prevention IN China, Environ Eng Manag J, 12, 1915, 10.30638/eemj.2013.238 Wang, 2019, Study ON current situation and development trend for coal mine fire prevention technology IN China, Fresenius Environ Bull, 28, 5010 Wang, 2017, The molecular structure of Inner Mongolia lignite utilizing XRD, solid state 13C NMR, HRTEM and XPS techniques, Fuel, 203, 764, 10.1016/j.fuel.2017.05.042 Bai, 2021, Molecular simulation of N2 and CO2 injection into a coal model containing adsorbed methane at different temperatures, Energy, 219 Yutong, 2018, CO2-adsorption promoted CH4-desorption onto low-rank coal vitrinite by density functional theory including dispersion correction (DFT-D3), Fuel, 219, 259, 10.1016/j.fuel.2018.01.127 Ituen, 2019, Electrochemical kinetics, molecular dynamics, adsorption and anticorrosion behavior of melatonin biomolecule on steel surface in acidic medium, Bioelectrochemistry, 129, 42, 10.1016/j.bioelechem.2019.05.005 Tran, 2017, Mistakes and inconsistencies regarding adsorption of contaminants from aqueous solutions: a critical review, Water Res, 120, 88, 10.1016/j.watres.2017.04.014 Zhang, 2010, Mechanistic understanding of CO2-induced plasticization of a polyimide membrane: a combination of experiment and simulation study, Polymer, 51, 4439, 10.1016/j.polymer.2010.07.032 Delley, 2000, From molecules to solids with the DMol(3) approach, J Chem Phys, 113, 7756 Grimme, 2010, A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu, J Chem Phys, 132, 154104 Grimme, 2004, Accurate description of van der Waals complexes by density functional theory including empirical corrections, J Comput Chem, 25, 1463, 10.1002/jcc.20078 Liu, 2016, The effect of calcium on nitric oxide heterogeneous adsorption on carbon: a first-principles study, Energy, 106, 212, 10.1016/j.energy.2016.02.148 Grimme, 2006, Semiempirical GGA-type density functional constructed with a long-range dispersion correction, J Comput Chem, 27, 1787, 10.1002/jcc.20495 Wu, 2019, Molecular simulation of coal-fired plant flue gas competitive adsorption and diffusion on coal, Fuel, 239, 87, 10.1016/j.fuel.2018.11.011 Sun, 2020, Pore size distributions and pore multifractal characteristics of medium and low-rank coals, Sci Rep, 10, 10.1038/s41598-020-79338-3 Hao, 2021, Multi-component gases competitive adsorption on residual coal under goaf conditions based on Monte Carlo simulation, Chem Phys Lett, 771 Kim, 2015, Study on a numerical model and PSA (pressure swing adsorption) process experiment for CH4/CO2 separation from biogas, Energy, 91, 732, 10.1016/j.energy.2015.08.086 Li, 2017, Comprehensive polynomial simulation and prediction for Langmuir volume and Langmuir pressure of shale gas adsorption using multiple factors, Mar Petrol Geol, 88, 1004, 10.1016/j.marpetgeo.2017.09.034 Yang, 2019, Intrinsic relationship between Langmuir sorption volume and pressure for coal: experimental and thermodynamic modeling study, Fuel, 241, 105, 10.1016/j.fuel.2018.12.008 Wang, 2020, Low temperature heating and oxidation to prevent spontaneous combustion using Powder River Basin coal, Fuel Process Technol, 199 Zhou, 2022, Reactive adsorption mechanism of O2 onto coal vitrinite during the low temperature oxidation process, Fuel, 308, 10.1016/j.fuel.2021.121802 Chingombe, 2005, Surface modification and characterisation of a coal-based activated carbon, Carbon, 43, 3132, 10.1016/j.carbon.2005.06.021 Duren, 2009, Using molecular simulation to characterise metal-organic frameworks for adsorption applications, Chem Soc Rev, 38, 1237, 10.1039/b803498m Peng, 2017, Adsorption and separation of N-2/CH4/CO2/SO2 gases in disordered carbons obtained using hybrid reverse Monte Carlo simulations, J Phys Chem C, 121, 13457, 10.1021/acs.jpcc.7b01925 Zhang, 2012, Computational study of adsorption and separation of CO2, CH4, and N2 by an rht-type metal-organic framework, Langmuir, 28, 12122, 10.1021/la302537d Fu, 2017, Adsorption and separation mechanism of thiophene/benzene in MFI zeolite: a GCMC study, J Phys Chem C, 121, 25818, 10.1021/acs.jpcc.7b07796 Zhang, 2017, Designing CO2-resistant oxygen-selective mixed ionic-electronic conducting membranes: guidelines, recent advances, and forward directions, Chem Soc Rev, 46, 2941, 10.1039/C6CS00841K Xin, 2014, The infrared characterization and mechanism of oxygen adsorption in coal, Spectrosc Lett, 47, 664, 10.1080/00387010.2013.833940