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

Chinese Journal of Chemical Engineering 2021年第9期34卷 184-196页

作者： Wende Tian Haoran Zhang Zhe Cui Xiude Hu College of Chemical Engineering Qingdao University of Science&TechnologyQingdao 266042China State Key Laboratory of High-efficiency Utilization of Coal and Green Chemical Engineering Ningxia UniversityYinchuan 750000China

Nowadays,the efficient and cleaner utilization of coal have attracted wide attention due to the rich coal and rare oil/gas resources structure in *** chemical looping gasification(CCLG)is a promising coal utilization technology to achieve energy conservation and emission reduction targets for highly pure synthesis *** a downstream product of synthesis gas,methyl methacrylate(MMA),is widely used as raw material for synthesizing polymethyl methacrylate and resin products with excellent *** 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 ***,the reaction mechanism of CCLG is investigated by using Reactive force field(reaxff)md simulation based on atomic models of char and oxygen carrier(Fe_(2)O_(3))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 *** amount of CO_(2)emitted by CCLG process and DMR reaction is 0.0028(kg CO_(2))^(-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 k(·kg MMA)^(-1).The results show that the CCLG-MMA system meets CO_(2)emission standard and has lower energy consumption compared to conventional MMA production ***,one control scheme is designed to verify the stability of CCLG-MMA *** 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

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reaxff molecular dynamic simulation of primary and secondary reactions involving in sub-bituminous coal pyrolysis for tar production

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Carbon Resources Conversion 2021年第1期4卷 230-238页

作者： Yanan Qian Jin-Hui Zhan Wei Xu Zhennan Han Xiaoxing Liu Guangwen Xu State Key Laboratory of Safety and Control for Chemicals SINOPEC Research Institute of Safety Engineering Co.Ltd.Qingdao 266071China State Key Laboratory of Multiphase Complex System Institute of Process EngineeringChinese Academy of SciencesBeijing 100190China Key Laboratory on Resources Chemicals and Materials of Ministry of Education of China Shenyang University of Chemical TechnologyShenyang 110142China

reaxff molecular dynamic simulation combined with experimental verification was performed to understand the overall reaction mechanism,especially the primary and secondary reactions involving in tar formation of sub-bituminous coal *** relationship at atomic level is clarified between bond breakage of functional groups and products generation,revealing that the amount and order in forming each product are subject to the number of corresponding functional groups and their bond energies *** primary breakage of-C-O-and-C-C-bridge-bonds present in initial coal macromolecular generates molecular of heavy tar,whereas heavy tar can be converted into light tar through cracking side chain of aromatic rings and cyclic hydrocarbons at increased pyrolysis *** very high temperatures the cracking of short-chain hydrocarbons and residual atoms connecting to aromatic rings further occurs to generate light tar and *** remaining aromatic-ring fragments of heavy tar are likely cross-linked to form ***,the simultaneous evolution tendency of tar yield and tar quality under different pyrolysis temperatures and heating rates is obtained at molecular *** obtaining high yield and quality of tar,appropriately high temperature as well as suitable heating rate are needed to compromise the high yield of primary tar and high quality of secondarily upgraded products.

关键词： reaxff md simulation Sub-bituminous coal pyrolysis Reaction paths Primary formation Secondary upgrading

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