Chemical effect of water addition on the ammonia combustion reaction

Sabia, 2020, Mutual inhibition effect of hydrogen and ammonia in oxidation processes and the role of ammonia as “strong” collider in third-molecular reactions, Int. J. Hydrogen Energy., 45, 32113, 10.1016/j.ijhydene.2020.08.218 Yao, 2010, Reprint of: Studies on formation and control of combustion particulate matter in China: A review, Energy., 35, 4480, 10.1016/j.energy.2010.08.009 Chang, 2016, Clean Coal Technologies in China : Current Status and Future Perspectives, Engineering., 2, 447, 10.1016/J.ENG.2016.04.015 Ibrahim, 2008, Energy storage systems-Characteristics and comparisons, Renew. Sustain. Energy Rev., 12, 1221, 10.1016/j.rser.2007.01.023 Wan, 2019, Alkali metal emissions in an early-stage pulverized-coal flame: DNS analysis of reacting layers and chemistry tabulation, Proc. Combust. Inst., 37, 2791, 10.1016/j.proci.2018.06.119 Wan, 2015, Experimental and modeling study of pyrolysis of coal, biomass and blended coal-biomass particles, Fuel., 139, 356, 10.1016/j.fuel.2014.08.069 Guney, 2017, Classification and assessment of energy storage systems, Renew. Sustain. Energy Rev., 75, 1187, 10.1016/j.rser.2016.11.102 Wang, 2002, Effect of peripheral ligands on the optical limiting property of homoleptic sandwich-type rare earth metal diphthalocyanines, Appl. Phys. A Mater. Sci. Process., 75, 497, 10.1007/s003390101002 Somarathne, 2021, Effects of OH concentration and temperature on NO emission characteristics of turbulent non-premixed CH4/NH3/air flames in a two-stage gas turbine like combustor at high pressure, Proc. Combust. Inst., 38, 5163, 10.1016/j.proci.2020.06.276 Caton, 2004, The Selective Non-Catalytic Removal (SNCR) of nitric oxides from engine exhaust streams: Comparison of three processes, J. Eng. Gas Turbines Power., 126, 234, 10.1115/1.1688366 He, 2017, Experimental and Numerical Study of the Effects of Steam Addition on NO Formation during Methane and Ammonia Oxy-Fuel Combustion, Energy and Fuels., 31, 10093, 10.1021/acs.energyfuels.7b01550 Ariemma, 2020, Influence of water addition on MILD ammonia combustion performances and emissions, Proc. Combust. Inst., 000, 1 Miller, 1989, Mechanism and modeling of nitrogen chemistry in combustion, Prog. Energy Combust. Sci., 15, 287, 10.1016/0360-1285(89)90017-8 Abbas, 1994, NOx formation and reduction mechanisms in pulverized coal flames, 73, 1423 Li, 2020, Effects of moisture and its input form on coal combustion process and NOx transformation characteristics in lignite boiler, Fuel., 266, 10.1016/j.fuel.2019.116970 Li, 2019, Effect of H2O on char-nitrogen conversion during char-O2/H2O combustion under high-temperature entrained flow conditions, Combust. Flame., 207, 391, 10.1016/j.combustflame.2019.06.013 Wang, 2014, Effect of H2O and SO2 on the distribution characteristics of trace elements in particulate matter at high temperature under oxy-fuel combustion, Int. J. Greenh. Gas Control., 23, 51, 10.1016/j.ijggc.2014.01.012 Van Duin, 2001, ReaxFF: A reactive force field for hydrocarbons, J. Phys. Chem. A., 105, 9396, 10.1021/jp004368u Chenoweth, 2008, ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation, J. Phys. Chem. A., 112, 1040, 10.1021/jp709896w Hong, 2020, A study of the effect of H2O on char oxidation during O2/H2O combustion using reactive dynamic simulation, Fuel., 280, 10.1016/j.fuel.2020.118713 Huang, 2013, Reactive adsorption of ammonia and ammonia/water on CuBTC metal-organic framework: A ReaxFF molecular dynamics simulation, J. Chem. Phys., 138, 10.1063/1.4774332 Arvelos, 2020, ReaxFF Study of Ethanol Oxidation in O 2 /N 2 and O 2 /CO 2 Environments at High Temperatures, J. Chem. Inf. Model., 60, 700, 10.1021/acs.jcim.9b00886 Song, 2021, ReaxFF study on combustion mechanism of ethanol/nitromethane, Fuel., 303, 10.1016/j.fuel.2021.121221 Zhang, 2018, Investigation of ethanol oxidation over aluminum nanoparticle using ReaxFF molecular dynamics simulation, Fuel., 234, 94, 10.1016/j.fuel.2018.06.119 Xiao, 2019, A molecular dynamics study of fuel droplet evaporation in sub- and supercritical conditions, Proc. Combust. Inst., 37, 3219, 10.1016/j.proci.2018.09.020 Zhang, 2020, DFT study of the effect of Ca on NO heterogeneous reduction by char, Fuel., 265, 10.1016/j.fuel.2019.116995 Zhang, 2020, A thorough theoretical exploration of the effect mechanism of Fe on HCN heterogeneous formation from nitrogen-containing char, Fuel., 280, 10.1016/j.fuel.2020.118662 Liu, 2020, Atomic-scale insight into the pyrolysis of polycarbonate by ReaxFF-based reactive molecular dynamics simulation, Fuel., 287 Batuer, 2021, Simulation methods of cotton pyrolysis based on ReaxFF and the influence of volatile removal ratio on volatile evolution and char formation, Chem. Eng. J., 405, 10.1016/j.cej.2020.126633 Wang, 2021, High-temperature pyrolysis of isoprenoid hydrocarbon p-menthane using ReaxFF molecular dynamics simulation, J. Anal. Appl. Pyrolysis., 155, 10.1016/j.jaap.2021.105045 Hong, 2021, ReaxFF simulations of the synergistic effect mechanisms during co-pyrolysis of coal and polyethylene/polystyrene, Energy., 218, 10.1016/j.energy.2020.119553 Jung, 2019, Grand Canonical ReaxFF Molecular Dynamics Simulations for Catalytic Reactions, J. Chem. Theory Comput., 15, 5810, 10.1021/acs.jctc.9b00687 Nielson, 2005, Development of the ReaxFF reactive force field for describing transition metal catalyzed reactions, with application to the initial stages of the catalytic formation of carbon nanotubes, J. Phys. Chem. A., 109, 493, 10.1021/jp046244d Chen, 2017, Molecular Simulation of the Catalytic Cracking of Hexadecane on ZSM-5 Catalysts Based on Reactive Force Field (ReaxFF), Energy and Fuels., 31, 10515, 10.1021/acs.energyfuels.7b01519 Guo, 2014, Effects of hydrogen bonds on solid state TATB, RDX, and DATB under high pressures, Chinese Phys. B., 23, 10.1088/1674-1056/23/4/046501 Wang, 2017, Thermodynamic Simulation of the RDX-Aluminum Interface Using ReaxFF Molecular Dynamics, J. Phys. Chem. C., 121, 14597, 10.1021/acs.jpcc.7b03108 Hong, 2016, Chemical Effect of H2O on CH4 Oxidation during Combustion in O2/H2O Environments, Energy and Fuels., 30, 8491, 10.1021/acs.energyfuels.6b01360 Page, 2009, Molecular dynamics simulation of the low-temperature partial oxidation of CH4, J. Phys. Chem. A., 113, 1539, 10.1021/jp809576k Zheng, 2019, Dynamic profiles of tar products during Naomaohu coal pyrolysis revealed by large-scale reactive molecular dynamic simulation, Fuel., 253, 910, 10.1016/j.fuel.2019.05.085 Zhou, 2018, Study of pyrolysis of brown coal and gasification of coal-water slurry using the ReaxFF reactive force field, Int. J. Energy Res., 42, 2465, 10.1002/er.4029 Berendsen, 1984, Molecular dynamics with coupling to an external bath, J. Chem. Phys., 81, 3684, 10.1063/1.448118 Döntgen, 2015, Automated Discovery of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics Simulations, J. Chem. Theory Comput., 11, 2517, 10.1021/acs.jctc.5b00201 Kumar, 2013, Experimental and modeling study of chemical-kinetics mechanisms for H 2-NH3-air mixtures in laminar premixed jet flames, Fuel., 108, 166, 10.1016/j.fuel.2012.06.103 Zhang, 2021, Chemical Effect of CH 4 on NH 3 Combustion in an O 2 /N 2 Environment Via ReaxFF, Energy & Fuels. R.J. Lee Pereira, P.A. Argyris, V. Spallina, A comparative study on clean ammonia production using chemical looping based technology, Appl. Energy. 280 (2020) 115874. 10.1016/j.apenergy.2020.115874. Han, 2019, Experimental and kinetic modeling study of laminar burning velocities of NH3/air, NH3/H2/air, NH3/CO/air and NH3/CH4/air premixed flames, Combust. Flame., 206, 214, 10.1016/j.combustflame.2019.05.003 Leplat, 2011, Numerical and experimental study of ethanol combustion and oxidation in laminar premixed flames and in jet-stirred reactor, Combust. Flame., 158, 705, 10.1016/j.combustflame.2010.12.008 Kobayashi, 2019, Science and technology of ammonia combustion, Proc. Combust. Inst., 37, 109, 10.1016/j.proci.2018.09.029 Wang, 2020, Experimental study and kinetic analysis of the laminar burning velocity of NH3/syngas/air, NH3/CO/air and NH3/H2/air premixed flames at elevated pressures, Combust. Flame., 221, 270, 10.1016/j.combustflame.2020.08.004 Garo, 1992, Experimental study of methane-oxygen flames doped with nitrogen oxide or ammonia. comparison with modeling, Combust. Sci. Technol., 86, 87, 10.1080/00102209208947189 Gu, 2021, A simplified kinetic model based on a universal description for solid fuels pyrolysis: Theoretical derivation, experimental validation, and application demonstration, Energy., 225, 10.1016/j.energy.2021.120133 Pratt, 1969, High-temperature kinetics of ammonia-air combustion, Symp. Combust., 12, 891, 10.1016/S0082-0784(69)80469-8