Mechanism analysis and simulation of methyl methacrylate production coupled chemical looping gasification system

doi:10.1016/j.cjche.2021.02.024

中国化学工程学报 ›› 2021, Vol. 37 ›› Issue (9): 184-196.DOI: 10.1016/j.cjche.2021.02.024

• Resources and Environmental Technology • 上一篇下一篇

Mechanism analysis and simulation of methyl methacrylate production coupled chemical looping gasification system

Wende Tian¹, Haoran Zhang¹, Zhe Cui¹, Xiude Hu²

1. College of Chemical Engineering, Qingdao University of Science & Technology, Qingdao 266042, China;
2. State Key Laboratory of High-efficiency Utilization of Coal and Green Chemical Engineering, Ningxia University, Yinchaun 750000, China

收稿日期:2020-08-30 修回日期:2021-01-05 出版日期:2021-09-28 发布日期:2021-11-02
通讯作者: Zhe Cui
基金资助:
The authors gratefully acknowledge that this work is supported by the National Natural Science Foundation of China (21576143) and Foundation of State Key Laboratory of High-efficiency Utilization of Coal and Green Chemical Engineering (2020-KF-13).

Mechanism analysis and simulation of methyl methacrylate production coupled chemical looping gasification system

Wende Tian¹, Haoran Zhang¹, Zhe Cui¹, Xiude Hu²

1. College of Chemical Engineering, Qingdao University of Science & Technology, Qingdao 266042, China;
2. State Key Laboratory of High-efficiency Utilization of Coal and Green Chemical Engineering, Ningxia University, Yinchaun 750000, China

Received:2020-08-30 Revised:2021-01-05 Online:2021-09-28 Published:2021-11-02
Contact: Zhe Cui
Supported by:
The authors gratefully acknowledge that this work is supported by the National Natural Science Foundation of China (21576143) and Foundation of State Key Laboratory of High-efficiency Utilization of Coal and Green Chemical Engineering (2020-KF-13).

摘要/Abstract

摘要： Nowadays, the efficient and cleaner utilization of coal have attracted wide attention due to the rich coal and rare oil/gas resources structure in China. Coal chemical looping gasification (CCLG) is a promising coal utilization technology to achieve energy conservation and emission reduction targets for highly pure synthesis gas. As a downstream product of synthesis gas, methyl methacrylate (MMA), is widely used as raw material for synthesizing polymethyl methacrylate and resin products with excellent properties. So this paper proposes a novel system integrating MMA production and CCLG (CCLG-MMA) processes aiming at "energy saving and low emission", in which the synthesis gas produced by CCLG and purified by dry methane reforming (DMR) reaction and Rectisol process reacts with ethylene for synthesizing MMA. Firstly, the reaction mechanism of CCLG is investigated by using Reactive force field (ReaxFF) MD simulation based on atomic models of char and oxygen carrier (Fe₂O₃) for obtaining optimum reaction temperature of fuel reactor (FR). Secondly, the steady-state simulation of CCLG-MMA system is carried out to verify the feasibility of MMA production. The amount of CO₂ emitted by CCLG process and DMR reaction is 0.0028 (kg CO₂)^-1·(kg MMA)^-1. The total energy consumption of the CCLG-MMA system is 45521 kJ·(kg MMA)^-1, among which the consumption of MMA production part is 25293 kJ·(kg MMA)^-1. The results show that the CCLG-MMA system meets CO₂ emission standard and has lower energy consumption compared to conventional MMA production process. Finally, one control scheme is designed to verify the stability of CCLG-MMA system. The CCLG-MMA integration strategy aims to obtain highly pure MMA from multi-scale simulation perspectives, so this is an optimal design regarding all factors influencing cleaner MMA production.

关键词: ReaxFF MD simulation, CCLG-MMA system simulation, Sensitivity analysis, Plant wide control

Abstract: Nowadays, the efficient and cleaner utilization of coal have attracted wide attention due to the rich coal and rare oil/gas resources structure in China. Coal chemical looping gasification (CCLG) is a promising coal utilization technology to achieve energy conservation and emission reduction targets for highly pure synthesis gas. As a downstream product of synthesis gas, methyl methacrylate (MMA), is widely used as raw material for synthesizing polymethyl methacrylate and resin products with excellent properties. So this paper proposes a novel system integrating MMA production and CCLG (CCLG-MMA) processes aiming at "energy saving and low emission", in which the synthesis gas produced by CCLG and purified by dry methane reforming (DMR) reaction and Rectisol process reacts with ethylene for synthesizing MMA. Firstly, the reaction mechanism of CCLG is investigated by using Reactive force field (ReaxFF) MD simulation based on atomic models of char and oxygen carrier (Fe₂O₃) for obtaining optimum reaction temperature of fuel reactor (FR). Secondly, the steady-state simulation of CCLG-MMA system is carried out to verify the feasibility of MMA production. The amount of CO₂ emitted by CCLG process and DMR reaction is 0.0028 (kg CO₂)^-1·(kg MMA)^-1. The total energy consumption of the CCLG-MMA system is 45521 kJ·(kg MMA)^-1, among which the consumption of MMA production part is 25293 kJ·(kg MMA)^-1. The results show that the CCLG-MMA system meets CO₂ emission standard and has lower energy consumption compared to conventional MMA production process. Finally, one control scheme is designed to verify the stability of CCLG-MMA system. The CCLG-MMA integration strategy aims to obtain highly pure MMA from multi-scale simulation perspectives, so this is an optimal design regarding all factors influencing cleaner MMA production.

Key words: ReaxFF MD simulation, CCLG-MMA system simulation, Sensitivity analysis, Plant wide control

Wende Tian, Haoran Zhang, Zhe Cui, Xiude Hu. Mechanism analysis and simulation of methyl methacrylate production coupled chemical looping gasification system[J]. 中国化学工程学报, 2021, 37(9): 184-196.

Wende Tian, Haoran Zhang, Zhe Cui, Xiude Hu. Mechanism analysis and simulation of methyl methacrylate production coupled chemical looping gasification system[J]. Chinese Journal of Chemical Engineering, 2021, 37(9): 184-196.

参考文献

[1] N. Shurpali, A.K. Agarwal, V.K. Srivastava, Introduction to Greenhouse Gas Emissions:Challenges, Technologies and Solutions, Greenhouse Gas Emissions, Energy, Environment, and Sustainability, Springer, Singapore, 2018.
[2] M. An, Q.J. Guo, J.J. Ma, X.D. Hu, Chemical-looping gasification of coal with CuFe₂O₄ oxygen carriers:The reaction characteristics and structural evolution, Can. J. Chem. Eng. 98(7) (2020) 1512-1524.
[3] L.H. Shen, M. Zheng, J. Xiao, R. Xiao, A mechanistic investigation of a calciumbased oxygen carrier for chemical looping combustion, Combust. Flame 154(3) (2008) 489-506.
[4] F. García-Labiano, L.F. de Diego, J. Adánez, A. Abad, P. Gayán, Temperature variations in the oxygen carrier particles during their reduction and oxidation in a chemical-looping combustion system, Chem. Eng. Sci. 60(3) (2005) 851-862.
[5] A. Abad, T. Mattisson, A. Lyngfelt, M. Johansson, The use of iron oxide as oxygen carrier in a chemical-looping reactor, Fuel 86(7-8) (2007) 1021-1035.
[6] C.Q. Dong, J.J. Zhang, L. Shan, Y.P. Yang, The use of iron oxide as an oxygen carrier in chemical looping combustion taking CO and biomass gas as fuels, in:2009 International Conference on Sustainable Power Generation and Supply. Nanjing, China, IEEE. (2009) 1-5.
[7] Q.J. Guo, Y. Cheng, Y.Z. Liu, W.H. Jia, H.J. Ryu, Coal chemical looping gasification for syngas generation using an iron-based oxygen carrier, Ind. Eng. Chem. Res. 53(1) (2014) 78-86.
[8] C.L. Liu, C. Ding, X.G. Hao, C.C. Li, X.W. An, P.F. Wang, B.L. Zhang, F.F. Gao, C.J. Peng, G.Q. Guan, Molecular dynamics simulation and experimental investigation of furfural separation from aqueous solutions via PEBA-2533 membranes, Sep. Purif. Technol. 207(2018) 42-50.
[9] A.C.T. van Duin, S. Dasgupta, F. Lorant, W.A. Goddard, ReaxFF:A reactive force field for hydrocarbons, J. Phys. Chem. A 105(41) (2001) 9396-9409.
[10] M. Zheng, X.X. Li, F.G. Nie, L. Guo, Investigation of overall pyrolysis stages for Liulin bituminous coal by large-scale ReaxFF molecular dynamics, Energy Fuels 31(4) (2017) 3675-3683.
[11] X. Zhang, C. Fu, Y. Xia, Y. Duan, Y. Li, Z. Wang, Y. Jiang, H. Li, Atomistic origin of the complex morphological evolution of aluminum nanoparticles during oxidation:A chain-like oxide nucleation and growth mechanism, ACS Nano 13(3) (2019) 3005-3014.
[12] N. Wang, J.H. Peng, A.M. Pang, T.S. He, F. Du, A. Jaramillo-Botero, Thermodynamic simulation of the RDX-aluminum interface using ReaxFF molecular dynamics, J. Phys. Chem. C 121(27) (2017) 14597-14610.
[13] G. Barcaro, S. Monti, Modeling generation and growth of iron oxide nanoparticles from representative precursors through ReaxFF molecular dynamics, Nanoscale 12(5) (2020) 3103-3111.
[14] B. Jeon, S.K.R.S. Sankaranarayanan, A.C.T. van Duin, S. Ramanathan, Influence of surface orientation and defects on early-stage oxidation and ultrathin oxide growth on pure copper, Phil. Mag. 91(32) (2011) 4073-4088.
[15] M.J. Gao, X.X. Li, C.X. Ren, Z. Wang, Y. Pan, L. Guo, Construction of a multicomponent molecular model of fugu coal for ReaxFF-MD pyrolysis simulation, Energy Fuels 33(4) (2019) 2848-2858.
[16] M. Zheng, X.X. Li, J. Liu, Z. Wang, X.M. Gong, L. Guo, W.L. Song, Pyrolysis of Liulin coal simulated by GPU-based ReaxFF MD with cheminformatics analysis, Energy Fuels 28(1) (2014) 522-534.
[17] L. Zhu, Y.D. He, L.L. Li, P.B. Wu, Tech-economic assessment of secondgeneration CCS:Chemical looping combustion, Energy 144(2018) 915-927.
[18] Z. Kun, D.M. He, J. Guan, Q.M. Zhang, Thermodynamic analysis of chemical looping gasification coupled with lignite pyrolysis, Energy 166(2019) 807-818.
[19] J. Haus, E.U. Hartge, S. Heinrich, J. Werther, Dynamic flowsheet simulation for chemical looping combustion of methane, Int. J. Greenh. Gas Control. 72(2018) 26-37.
[20] D.A. Chisalita, A.M. Cormos, Dynamic simulation of fluidized bed chemical looping combustion process with iron based oxygen carrier, Fuel 214(2018) 436-445.
[21] R.L. Pruett, Industrial organic chemicals through utilization of synthesis gas, Ann. N. Y. Acad. Sci. 295(1) (1977) 239-248.
[22] T. Abe, New process for methylmethacrylate MGC's New ACH Process for MMA, Stud. Surf. Sci. Catal. 121(1999) 461-464.
[23] B. Li, R.Y. Yan, L. Wang, Y.Y. Diao, Z.X. Li, S.J. Zhang, Synthesis of methyl methacrylate by aldol condensation of methyl propionate with formaldehyde over acid-base bifunctional catalysts, Catal. Lett. 143(8) (2013) 829-838.
[24] J.E. Schwendeman, K.B. Wagener, Modeling ethylene/methyl methacrylate and ethylene/methacrylic acid copolymers using acyclic diene metathesis chemistry, Macromolecules 37(11) (2004) 4031-4037.
[25] C.L. Peng, G.S. Wang, L. Qin, S.H. Luo, F.F. Min, X. Zhu, Molecular dynamics simulation of NH₄-montmorillonite interlayer hydration:Structure, energetics, and dynamics, Appl. Clay Sci. 195(2020) 105657.
[26] A. Gooneie, J. Gonzalez-Gutierrez, C. Holzer, Atomistic modelling of confined polypropylene chains between ferric oxide substrates at melt temperature, Polymers (Basel) 8(10) (2016) E361.
[27] Y.Z. Liu, W.H. Jia, Q.J. Guo, H. Ryu, Effect of gasifying medium on the coal chemical looping gasification with CaSO₄ as oxygen carrier, Chin. J. Chem. Eng. 22(11-12) (2014) 1208-1214.
[28] F. Castro-Marcano, A.M. Kamat, M.F. Russo, A.C.T. van Duin, J.P. Mathews, Combustion of an Illinois No. 6 coal char simulated using an atomistic char representation and the ReaxFF reactive force field, Combust. Flame 159(3) (2012) 1272-1285.
[29] Q.J. Guo, M.M. Yang, Y.Z. Liu, Q.Q. Yang, Y.P. Zhang, Multicycle investigation of a Sol-gel-derived Fe₂O₃/ATP oxygen carrier for coal chemical looping combustion, AIChE J. 62(4) (2016) 996-1006.
[30] Z. Huang, F. He, Y.P. Feng, K. Zhao, A.Q. Zheng, S. Chang, G.Q. Wei, Z.L. Zhao, H. B. Li, Biomass char direct chemical looping gasification using NiO-modified iron ore as an oxygen carrier, Energy Fuels 28(1) (2014) 183-191.
[31] X.H. Pei, B.S. He, L.B. Yan, C.J. Wang, W.N. Song, J.G. Song, Process simulation of oxy-fuel combustion for a 300 MW pulverized coal-fired power plant using Aspen Plus, Energy Convers. Manag. 76(2013) 581-587.
[32] Z.Y. Liu, Y.T. Fang, S.P. Deng, J.J. Huang, J.T. Zhao, Z.H. Cheng, Simulation of pressurized ash agglomerating fluidized bed gasifier using ASPEN PLUS, Energy Fuels 26(2) (2012) 1237-1245.
[33] W. Tao, H.W. Cheng, W.L. Yao, X.G. Lu, Q.H. Zhu, G.S. Li, Z.F. Zhou, Syngas production by CO₂ reforming of coke oven gas over Ni/La₂O₃-ZrO₂ catalysts, Int. J. Hydrog. Energy 39(32) (2014) 18650-18658.
[34] W.L. Luyben, Design and control of the dry methane reforming process, Ind. Eng. Chem. Res. 53(37) (2014) 14423-14439.
[35] N.A.K. Aramouni, J.G. Touma, B.A. Tarboush, J. Zeaiter, M.N. Ahmad, Catalyst design for dry reforming of methane:Analysis review, Renew. Sustain. Energy Rev. 82(2018) 2570-2585.
[36] L. Sun, R. Smith, Rectisol wash process simulation and analysis, J. Clean. Prod. 39(2013) 321-328.
[37] F.S. Xiao, M. Ichikawa, ChemInform abstract:catalytic performance and mechanism for oxygenated compound formation for ethylene hydroformylation over supported Ru-M bimetallic carbonyl cluster-derived catalysts, ChemInform 25(39) (2010) 245-256.
[38] G.S. Mironov, M.I. Farberov, Commercial methods of synthesis of α, β-unsaturated aldehydes and ketones, Russ. Chem. Rev. 33(6) (1964) 311-319.
[39] A.A. Olajire, CO₂ capture and separation technologies for end-of-pipe applications-A review, Energy 35(6) (2010) 2610-2628.
[40] Z. Cui, W. de Tian, X. Wang, C.Y. Fan, Q.J. Guo, H.F. Xu, Safety integrity level analysis of fluid catalytic cracking fractionating system based on dynamic simulation, J. Taiwan Inst. Chem. Eng. 104(2019) 16-26.
[41] W.D. Tian, T.Z. Du, S.J. Mu, HAZOP analysis-based dynamic simulation and its application in chemical processes, Asia-Pac. J. Chem. Eng. 10(6) (2015) 923-935.
[42] Z. Cui, W. de Tian, H. Qin, X. Wang, W.Y. Zhao, Optimal design and control of Eastman organic wastewater treatment process, J. Clean. Prod. 198(2018) 333-350.

Mechanism analysis and simulation of methyl methacrylate production coupled chemical looping gasification system

Mechanism analysis and simulation of methyl methacrylate production coupled chemical looping gasification system

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