Computer-aided method for catalytic reaction engineering research & process development

doi:10.11949/0438-1157.20191334

Abstract

Abstract:

Focusing on the problems in science, technology and engineering of catalytic reaction kinetic, catalyst particle engineering design, reactor analysis and process systems development, this work extended a computer-aided method for catalytic reaction engineering research and process development on the basis of the development work blocks established by the former ministry of chemical industry of China and the development requirements of high-technology institute s research and development. The extended method stressed the importance of computer-aided simulation in the multi-scale research and development, aiming to shorten research and development cycle and ensure high-efficient project implementation. At the same time, the related developments of catalytic reaction engineering research and process system development are reviewed, discussed and prospected.

Key words: catalytic reaction kinetic, particle modeling, reactor analysis, process systems development, transfer intensification

摘要：

针对催化反应动力学、催化剂颗粒工程设计、反应器分析及工艺系统开发的科学、技术与工程问题，在原化工部科技局制定的开发工作框图基础上，结合高技术研究所研发工作的发展要求，发展了计算机模拟辅助的催化反应工程研究与工艺技术开发方法，该方法更加突出了计算机模拟在多尺度研发工作中的重要性，旨在缩短研发周期，保证项目高效实施。同时对催化反应工程研究与工艺系统开发的相关发展进行综述、探讨和展望。

关键词: 催化反应动力学, 颗粒模型化, 反应器分析, 工艺系统开发, 传递强化

CLC Number:

TQ 021

Ming XIA, Congcong NIU, Hui SHI, Wei ZHANG, Zhongyi MA, Congbiao CHEN, Litao JIA, Bo HOU, Debao LI. Computer-aided method for catalytic reaction engineering research & process development[J]. CIESC Journal, 2020, 71(1): 166-176.

夏铭, 牛丛丛, 石慧, 张伟, 马中义, 陈从标, 贾丽涛, 侯博, 李德宝. 计算机模拟辅助的催化反应工程研究与工艺技术开发[J]. 化工学报, 2020, 71(1): 166-176.

Figures/Tables 6

References 45

1	陈敏恒, 袁渭康 . 工业反应过程的开发方法[J]. 化学工程, 1984, (6):55-61.
	Chen M H , Yuan W K . Methodology for the development of industrial reaction processes[J]. Chemical Engineering, 1984, (6): 55-61.
2	黄华江 . 实用化工计算机模拟——Matlab在化学工程中的应用[M]. 北京: 化学工业出版社, 2004.
	Huang H J . Practical Computer Simulation of Chemical Processes-MATLAB’s Application in Chemical Engineering[M]. Beijing: Chemical Industry Press, 2004.
3	Duduković M P . Reaction engineering: status and future challenges[J]. Chemical Engineering Science, 2010, 65(1): 3-11.
4	Duduković M P , Mills P . Scale-up and multiphase reaction engineering[J]. Current Opinion in Chemical Engineering, 2015, 9: 49-58.
5	Trambouze P , van Landeghem H , Wauquier J P . Chemical Reactors: Design, Engineering, Operation[M]. Houston: Gulf Publishing, 1988.
6	Edgeworth J R , Thring M W . Pilot Plants. Models and Scale-up Methods in Chemical Engineering[M]. New York: McGraw-Hill, 1957.
7	Bisio A , Kabel R L . Scaleup of Chemical Process-Conversion from Laboratory Scale Tests to Successful Commercial Size Design[M]. Hoboken: John Wiley & Sons, 1985.
8	Klipstein D H , Robinson S . Vision 2020: reaction engineering roadmap[R]. The Center for Waste Reduction Technologies of the AIChE. 2001: 1-91.
9	Stitt H , Marigo M , Wilkinson S , et al . How good is your model? “Just because the results are in colour, it doesn t mean they are right”[J]. Johnson Mathey Technology Review, 2015, 59(2): 74-89.
10	Burwell R L . Catalysis—a retrospective[J]. Chemtech, 1987, 17(10): 586-592.
11	Laidler K J . Chemical Kinetics[M]. New York: Harper & Row, 1987.
12	Thomas J M , Thomas W J . Principles and Practice of Heterogeneous Catalysis[M]. Hoboken: John Wiley & Sons, 1997.
13	Langmuir I . The adsorption of gases on plane surfaces of glass, mica and platinum[J]. Journal of the American Chemical Society, 1918, 40(9): 1361-1403.
14	吉媛媛, 杨继礼, 相宏伟, 等 . Fe-Mn工业催化剂 FT合成详细机理动力学研究(Ⅰ): 反应性能及初步反应机理[J]. 燃料化学学报, 1999, (S 1）: 130-137.
	Ji Y Y , Yang J L , Xiang H W , et al . Study of FT synthesis detailed mechanism kinetics over Fe-Mn industrial catalyst(Ⅰ): Catalyst performance and preliminary mechanism[J]. Journal of Fuel Chemistry and Technology, 1999, (S 1）: 130-137.
15	马文平, 李永旺, 赵玉龙, 等 . 工业 Fe-Cu-K 催化剂上费托合成反应动力学 (Ⅰ): 基于机理的动力学模型[J]. 化工学报, 1999, 50(2): 159-166.
	Ma W P , Li Y W , Zhao Y L , et al . Kinetics of Fischer-Tropsch synthesis over Fe-Cu-K catalyst(Ⅰ): Kinetic model on the basis of mechanism[J]. Journal Chemical Industry and Engineering(China), 1999, 50(2): 159-166.
16	马文平, 李永旺, 赵玉龙, 等 . 工业 Fe-Cu-K 催化剂上费托合成反应动力学 (Ⅱ): 模型筛选与参数估值[J]. 化工学报, 1999, 50(2): 167-173.
	Ma W P , Li Y W , Zhao Y L , et al . Kinetics of Fischer-Tropsch synthesis over Fe-Cu-K (Ⅱ): Catalyst model discrimination and parameter estimation[J]. Journal Chemical Industry and Engineering(China), 1999, 50(2): 167-173.
17	刘淑鹤, 方向晨, 张喜文, 等 . 丙烷脱氢催化反应机理及动力学研究进展[J]. 化工进展, 2009, 28(2): 259-266.
	Liu S H , Fang X C , Zhang X W , et al . Advances in catalytic mechanisms and kinetics of propane dehydrogenation[J]. Chemical Industry and Engineering Progress, 2009, 28(2): 259-266.
18	Stansch Z , Mleczko L , Baerns M . Comprehensive kinetics of oxidative coupling of methane over the La₂O₃/CaO catalyst[J]. Industrial & Engineering Chemistry Research, 1997, 36(7): 2568-2579.
19	张爱勇, 肖羽堂, 吕晓龙, 等 . 悬浮型光催化纳滤膜反应器处理H酸废水光催化降解效率及反应动力学[J]. 化工进展, 2007, (11): 1610-1615.
	Zhang A Y , Xiao Y T , Lyu X L , et al . Systematic investigation on photocatalytic degradation efficiency and kinetics of H-acid aqueous solution treated by suspended photocatalytic nanofiltration membrane reactor[J]. Chemical Industry and Engineering Progress, 2007, (11): 1610-1615.
20	廖东亮, 肖新颜, 邓沁, 等 . 二氧化钛光催化降解甲醛反应动力学研究[J]. 化工环保, 2003, (4): 191-194.
	Liao D L , Xiao X Y , Deng Q , et al . Study on kinetics of formaldehyde photocatalytic degradation on titanium dioxide[J]. Environmental Protection of Chemical Industry, 2003, (4): 191-194.
21	彭尚, 孙丽霞, 熊珍爱, 等 . 等温滴定量热法测定酶催化反应的热动力学参数[J]. 化工进展, 2016, 35(11): 3459-3464.
	Peng S , Sun L X , Xiong Z A , et al . Thermodynamics and kinetics of an enzyme-catalyzed reaction determined by isothermal titration calorimetry[J]. Chemical Industry and Engineering Progress, 2016, 35(11): 3459-3464.
22	Carrà S . Peculiarity and perspectives of catalytic reaction engineering[J]. Rendiconti Lincei, 2017, 28(1): 217-228.
23	魏焕梅, 李臻 . 甲缩醛合成反应及其动力学研究进展[J]. 化工进展, 2014, 33(2): 272-284.
	Wei H M , Li Z . Advances in synthesis methods and kinetics of methylal[J]. Chemical Industry and Engineering Progress, 2014, 33(2): 272-284.
24	Chen W Y , Ji J , Feng X , et al . Mechanistic insight into size-dependent activity and durability in Pt/CNT catalyzed hydrolytic dehydrogenation of ammonia borane[J]. Journal of the American Chemical Society, 2014, 136(48): 16736-16739.
25	程振民, 朱开宏, 袁渭康 . 高等反应工程教程[M]. 上海: 华东理工大学出版社, 2010.
	Cheng Z M , Zhu K H , Yuan W K . A Senior Course of Chemical Reaction Engineering on the Graduate Level[M]: Shanghai: East China University of Science and Technology Press, 2010.
26	王逸凝, 李永旺, 徐元源, 等 . 基于详细机理动力学的费-托合成单颗粒催化剂模(Ⅰ): 颗粒模型化与数值计算方法[J]. 催化学报, 2001, 22(1): 35-39.
	Wang Y N , Li Y W , Xu Y Y , et al . Modeling of Fischer-Tropsch catalyst pellet on basis of detailed mechanism kinetics (Ⅰ): Catalyst pellet modeling and numerical computing method[J]. Chinese Journal of Catalysis, 2001, 22(1):35-39.
27	王逸凝, 李永旺, 徐元源, 等 . 基于详细机理动力学的费-托合成单颗粒催化剂模拟(Ⅱ):扩散反应行为及活性分布[J]. 催化学报, 2001, 22(1): 40-44.
	Wang Y N , Li Y W , Xu Y Y , et al . Modeling of Fischer-Tropsch catalyst pellet on basis of detailed mechanism kinetics (Ⅱ): Diffusion-reaction behaviour and non-uniform activity distribution[J]. Chinese Journal of Catalysis, 2001, 22(1):40-44.
28	Morbidelli M , Servida A , Varma A . Optimal catalyst activity profiles in pellets(Ⅰ): The case of negligible external mass transfer resistance[J]. Industrial & Engineering Chemistry Fundamentals, 1982, 21(3): 278-284.
29	Morbidelli M , Varma A . Optimal catalyst activity profiles in pellets(Ⅱ): The influence of external mass transfer resistance[J]. Industrial & Engineering Chemistry Fundamentals, 1982, 21(3): 284-289.
30	吴华, 袁权, 朱葆琳 . 非等温催化剂颗粒上活性组分的最佳分布[J]. 化工学报, 1984, 35(4), 283-293.
	Wu H , Yuan Q , Zhu B L . Optimal activity distribution in nonisothermal pellets[J]. Journal Chemical Industry and Engineering(China), 1984, 35(4): 283-293.
31	Dougherty R C , Verykios X E . Optimization of catalytic activity distributions in series and parallel reaction schemes[J]. AIChE Journal, 1986, 32(11): 1858-1863.
32	Vayenas C G , Pavlou S . Optimal catalyst distribution for selectivity maximization in nonisothermal pellets: the case of parallel reactions[J]. Chemical Engineering Science, 1988, 43(10): 2729-2740.
33	Wu H , Yuan Q , Zhu B L . An experimental investigation of optimal active catalyst distribution in nonisothermal pellets[J]. Industrial & Engineering Chemistry Research, 1988, 27(7): 1169-1174.
34	Wu H , Yuan Q , Zhu B L . An experimental study of optimal active catalyst distribution in pellets for maximum selectivity[J]. Industrial & Engineering Chemistry Research, 1990, 29(9): 1771-1776.
35	Carberry J J . Physico-Chemical Aspects of Mass and Heat Transfer in Heterogeneous Catalysis[M]. Berlin: Springer, 1987.
36	Wheeler A . Reaction rates and selectivity in catalyst pores[M]// Frankenburg W G, Komarewsky V I, Rideal E K, et al . Advances in Catalysis. Cambridge: Academic Press, 1951, 3: 249-327.
37	Weisz P B , Prater C D . Interpretation of measurements in experimental catalysis[M]// Frankenburg W G, Komarewsky V I, Rideal E K. Advances in Catalysis. Cambridge: Academic Press, 1954, 6: 143-196.
38	Zhao Y J , Zhou J , Zhang J G , et al . Selective hydrogenation of benzene to cyclohexene on a Ru/Al₂O₃/cordierite monolithic catalyst: effect of mass transfer on the catalytic performance[J]. Industrial & Engineering Chemistry Research, 2008, 47(14): 4641-4647.
39	Yue H R , Zhao Y J , Zhao L , et al . Hydrogenation of dimethyl oxalate to ethylene glycol on a Cu/SiO₂/cordierite monolithic catalyst: enhanced internal mass transfer and stability[J]. AIChE Journal, 2012, 58(9): 2798-2809.
40	Marshall J F , Weisz P B . Determination of diffusivities in catalyst particles[J]. Journal of Catalysis, 1988, 111(2): 460-463.
41	Zhou J , Wang Y D , Zou W , et al . Mass transfer advantage of hierarchical zeolites promotes methanol converting into para-methyl group in toluene methylation[J]. Industrial & Engineering Chemistry Research, 2017, 56(33): 9310-9321.
42	时钧, 汪家鼎, 余国琮, 等 . 化学工程手册 [M]. 2版. 北京: 化学工业出版社, 1996.
	Shi J , Wang J D , Yu G C , al et , Handbook of Chemical Engineering [M]. 2nd ed. Beijing: Chemical Industry Press, 1996.
43	Smith L A , Huddleston H M . New MTBE design now commercial[J]. Hydrocarbon Processing, 1982, 61(3): 121-123.
44	刘家祺 . 分离过程[M]. 北京: 化学工业出版社, 2001.
	Liu J Q . Separation Processes[M]. Beijing: Chemical Industry Press, 2001.
45	巴尼基, 亨布尔, 费林, 等 . 在高级羧酸和均相催化剂存在下的甲醛的氢羧基化: 104254512A[P].2014-12-23.
	Barney S D , Hempel R T , Flynn S N , et al . Hydrocarboxylation of formaldehyde over homgeneous catalyst under the condition of higher carboxylic acid: 104254512A[P].2014-12-23.

[1]	Wei GE, Chengxiang LI, Feiguo CHEN. Pseudo-particle modeling of multi-scale reaction-transport coupling [J]. CIESC Journal, 2021, 72(12): 5928-5935.
[2]	ZHAO Qinghua, XU Fei, QUAN Xuejun, QIU Facheng, DAI Li. Intensification and mechanism of gas-liquid mass transfer in water-sparged aerocyclone by microparticles [J]. CIESC Journal, 2015, 66(10): 3866-3873.
[3]	XU Min,HUANG Hai,LIU Hui,LEI Zhigang. CFD simulations of liquid side local mass transfer characteristics and enhancement in capillaries under Taylor flow [J]. CIESC Journal, 2012, 63(1): 42-50.
[4]	Adam A. Donaldson, ZHANG Zisheng. Coupled Transport Phenomena in Corrugated Photocatalytic Reactors [J]. , 2011, 19(5): 763-772.
[5]	LÜ Aimei，HAO Xingren. Kinetic study of synthesis of ethyl tert-butyl ether [J]. , 2008, 27(3): 453-.