基于结构导向集总的废弃油脂催化裂化分子尺度动力学模型

doi:10.11949/j.issn.0438-1157.20161545

化工学报 ›› 2017, Vol. 68 ›› Issue (4): 1407-1414.DOI: 10.11949/j.issn.0438-1157.20161545

• 催化、动力学与反应器 • 上一篇下一篇

基于结构导向集总的废弃油脂催化裂化分子尺度动力学模型

闫昊, 刘熠斌, 冯翔, 杨朝合, 山红红

中国石油大学(华东)重质油国家重点实验室, 山东青岛 266580

收稿日期:2016-11-02 修回日期:2016-12-26 出版日期:2017-04-05 发布日期:2017-04-05
通讯作者: 刘熠斌
基金资助:
山东省自然科学基金项目(ZR2014BL015，ZR2016BB16)；国家自然科学基金项目(21606254)。

Molecular kinetic model for catalytic cracking of waste oil by structure-oriented lumping

YAN Hao, LIU Yibin, FENG Xiang, YANG Chaohe, SHAN Honghong

State Key Laboratory of Heavy Oil Processing, China University of Petroleum, Qingdao 266580, Shandong, China

Received:2016-11-02 Revised:2016-12-26 Online:2017-04-05 Published:2017-04-05
Supported by:
supported by the Natural Science Foundation of Shandong Province (ZR2014BL015, ZR2016BB16) and the Natural Science Foundation of China (21606254).

摘要/Abstract

摘要：

利用结构导向集总与Monte Carlo模拟方法相结合构建了废弃油脂催化裂化反应的分子尺度动力学模型。模型选取17个结构向量表示废弃油脂分子，生成1000个原料分子表示废弃油脂原料，利用模拟退火算法对原料矩阵进行优化，同时针对废弃油脂体系的脱氧反应新增12条反应规则，利用Materials Studio 8.0软件求取其速率常数，完成动力学模型的构建。结果表明模型可以很好地对原料性质和产物分布进行预测，模拟值与实验值的绝对误差都在比较合理的范围内，说明求取的速率常数和编制的反应规则是合理的。

关键词: 废弃油脂, 催化裂化, 结构导向集总, Monte Carlo模拟, 动力学模型, 数值模拟

Abstract:

The molecular kinetic model for catalytic cracking of waste oil was developed by the structure-oriented lumping (SOL) method combined with Monte Carlo simulation. 17 structural vectors were designed to construct the waste oil molecules, and 1000 molecules were drawn out as a whole to represent the composition. Then, simulated annealing algorithm was used to optimize the raw material matrix. Moreover, the 12 reaction rules were added to the reaction of the waste oil system and Materials Studio 8.0 was used to calculate the rate constant. Finally, the construction of the molecular kinetic model was completed. The results show that the properties of feedstock and the distribution of the product can be predicted very well. The absolute error between the simulated values and the experimental values is within a reasonable range, suggesting that the calculated rate constant and the formulated reaction rules are reasonable.

Key words: waste oil, catalytic cracking, structure-oriented lumping, Monte Carlo simulation, kinetic modeling, numerical simulation

中图分类号:

TQ519

闫昊, 刘熠斌, 冯翔, 杨朝合, 山红红. 基于结构导向集总的废弃油脂催化裂化分子尺度动力学模型[J]. 化工学报, 2017, 68(4): 1407-1414.

YAN Hao, LIU Yibin, FENG Xiang, YANG Chaohe, SHAN Honghong. Molecular kinetic model for catalytic cracking of waste oil by structure-oriented lumping[J]. CIESC Journal, 2017, 68(4): 1407-1414.

参考文献 32

[1]	王鹏照, 刘熠斌, 杨朝合. 我国餐厨废油资源化利用现状及展望[J]. 化工进展, 2014, 33(4):1022-1029.WANG P Z, LIU Y B, YANG C H. Added value chemicals from used cooking oil:advances and prospects[J]. Chemical Industry and Engineering Progress, 2014, 33(4):1022-1029.
[2]	GRACA I, RIBEIRO F R, CERQUEIRA H S, et al. Catalytic cracking of mixtures of model bio-oil compounds and gasoil[J]. Applied Catalysis B:Environmental, 2009, 90(3):556-563.
[3]	CHARUSIRI W, VITIDSANT T. Kinetic study of used vegetable oil to liquid fuels over sulfated zirconia[J]. Energy & Fuels, 2005, 19(5):1783-1789.
[4]	MORTENSEN P M, GRUNWALDT J D, JENSEN P A, et al. A review of catalytic upgrading of bio-oil to engine fuels[J]. Applied Catalysis A:General, 2011, 407(1):1-19.
[5]	TAMUNAIDU P, BHATIA S. Catalytic cracking of palm oil for the production of biofuels:optimization studies[J]. Bioresource Technology, 2007, 98(18):3593-3601.
[6]	ONG Y K, BHATIA S. The current status and perspectives of biofuel production via catalytic cracking of edible and non-edible oils[J]. Energy, 2010, 35(1):111-119.
[7]	FU T J, JI W, YAO Y G, et al. Study of producing bio-diesel from waste oils[J]. Energy Technology, 2005, 26(3):106-108.
[8]	KUBICKOVA I, SNARE M, ERANEN K, et al. Hydrocarbons for diesel fuel via decarboxylation of vegetable oils[J]. Catalysis Today, 2005, 106(1):197-200.
[9]	DANDIK L, AKSOY H A, ERDEM S A. Catalytic conversion of used oil to hydrocarbon fuels in a fractionating pyrolysis reactor[J]. Energy & Fuels, 1998, 12(6):1148-1152.
[10]	山红红, 刘熠斌, 陈小博, 等. 废弃油脂与减压蜡油共催化裂化技术开发及工业试验[J]. 石油学报(石油加工), 2015, 31(2):460-467.SHAN H H, LIU Y B, CHEN X B, et al. Development and industrial test of co-processing technology for catalytic cracking of waste edible oil and VGO[J]. Acta Petrolei Sinica (Petroleum Processing Section), 2015, 31(2):460-467.
[11]	祝然, 沈本贤, 刘纪昌. 基于结构导向集总方法考察减压蜡油掺炼地沟油催化裂化效果[J]. 石油学报(石油加工), 2014, 30(3):484-492.ZHU R, SHEN B X, LIU J C. Effect of catalytic cracking of vacuum gas oil blended with waste oil based on structure oriented lumping method[J]. Acta Petrolei Sinica (Petroleum Processing Section), 2014, 30(3):484-492.
[12]	NEUROCK M, LIBANATI C, NIGAM A, et al. Monte Carlo simulation of complex reaction systems:molecular structure and reactivity in modelling heavy oils[J]. Chemical Engineering Science, 1990, 45(8):2083-2088.
[13]	CAMPBELL D M, KLEIN M T. Construction of a molecular representation of a complex feedstock by Monte Carlo and quadrature methods[J]. Applied Catalysis A:General, 1997, 160(1):41-54.
[14]	QUINTANA S R, THYBAUT J W, MARIN G B. A single-event microkinetic analysis of the catalytic cracking of (cyclo)alkanes on an equilibrium catalyst in the absence of coke formation[J]. Chemical Engineering Science, 2007, 62(18):5033-5038.
[15]	SOTELO B R, FROMENT G F. Fundamental kinetic modeling of catalytic reforming[J]. Industrial & Engineering Chemistry Research, 2009, 48(3):1107-1119.
[16]	QUANN R J, JAFFE S B. Structure-oriented lumping:describing the chemistry of complex hydrocarbon mixtures[J]. Industrial & Engineering Chemistry Research, 1992, 31(11):2483-2497.
[17]	马法书, 袁志涛, 翁惠新. 分子尺度的复杂反应体系动力学模拟(Ⅰ):原料分子的Monte Carlo模拟[J]. 化工学报, 2003, 54(11):1539-1545.MA F S, YUAN Z T, WENG H X. Molecular kinetics of complex reaction systems (Ⅰ):Monte Carlo simulation of feedstock[J]. Journal of Chemical Industry and Engineering(China), 2003, 54(11):1539-1545.
[18]	马法书, 袁志涛, 翁惠新. 分子尺度的复杂反应体系动力学模拟(Ⅱ):DCC-Ⅰ反应动力学模型的建立[J]. 化工学报, 2003, 54(11):1546-1551.MA F S, YUAN Z T, WENG H X. Molecular kinetics of complex reaction systems (Ⅱ):Simulation of deep catalytic cracking[J]. Journal of Chemical Industry and Engineering(China), 2003, 54(11):1546-1551.
[19]	MARTENS G G, THYBAUT J W, MARIN G B. Single-event rate parameters for the hydrocracking of cycloalkanes on Pt/US-Y zeolites[J]. Industrial & Engineering Chemistry Research, 2001, 40(8):1832-1844.
[20]	MARTENS G G, MARIN G B. Kinetics for hydrocracking based on structural classes:model development and application[J]. AIChE Journal, 2001, 47(7):1607-1622.
[21]	YANG B, ZHOU X, CHEN C, et al. Molecule simulation for the secondary reactions of fluid catalytic cracking gasoline by the method of structure oriented lumping combined with Monte Carlo[J]. Industrial & Engineering Chemistry Research, 2008, 47(14):4648-4657.
[22]	孙忠超, 山红红, 刘熠斌, 等. 基于结构导向集总的FCC汽油催化裂解分子尺度动力学模型[J]. 化工学报, 2012, 63(2):486-492.SUN Z C, SHAN H H, LIU Y B, et al. Molecular kinetic model for catalytic pyrolysis of FCC gasoline by structure-oriented lumping[J]. CIESC Journal, 2012, 63(2):486-492.
[23]	ZHU R, SHEN B, LIU J, et al. A kinetic model for catalytic cracking of vacuum gas oil using a structure-oriented lumping method[J]. Energy Sources, Part A:Recovery, Utilization, and Environmental Effects, 2012, 34(22):2066-2072.
[24]	徐春明, 杨朝合. 石油炼制工程[M]. 北京:石油工业出版社, 2009:298-303.XU C M, YANG C H. Petroleum Refining Engineering[M]. Beijing:Petroleum Industry Press, 2009:298-303.
[25]	MCDERMOTT J B, LIBANATI C, LAMARCA C, et al. Quantitative use of model compound information:Monte Carlo simulation of the reactions of complex macromolecules[J]. Industrial & Engineering Chemistry Research, 1990, 29(1):22-29.
[26]	LIGURAS D K, ALLEN D T. Structural models for catalytic cracking(1):Model compound reactions[J]. Industrial & Engineering Chemistry Research, 1989, 28(6):665-673.
[27]	LIGURAS D K, ALLEN D T. Structural models for catalytic cracking(2):Reactions of simulated oil mixtures[J]. Industrial & Engineering Chemistry Research, 1989, 28(6):674-683.
[28]	田立达, 沈本贤, 刘纪昌. 基于结构导向集总的延迟焦化分子尺度动力学模型[J]. 石油学报(石油加工), 2012, 28(6):957-966.TIAN L D, SHEN B X, LIU J C. Building a kinetic model of delayed coking with structure-oriented lumping[J]. Acta Petrolei Sinica (Petroleum Processing Section), 2012, 28(6):957-966.
[29]	IDEM R O, KATIKANENI S P R, BAKHSHI N N. Thermal cracking of canola oil:reaction products in the presence and absence of steam[J]. Energy & Fuels, 1996, 10(6):1150-1162.
[30]	IDEM R O, KATIKANENI S P R, BAKHSHI N N. Catalytic conversion of canola oil to fuels and chemicals:roles of catalyst acidity, basicity and shape selectivity on product distribution[J]. Fuel Processing Technology, 1997, 51(1):101-125.
[31]	田华, 李春义, 杨朝合, 等. 动物油在不同催化剂上的转化[J]. 催化学报, 2008, 29(1):69-74.TIAN H, LI C Y, YANG C H, et al. Conversion of animal fat over various catalysts[J]. Chinese Journal of Catalysis, 2008, 29(1):69-74.
[32]	GAYUBO A G, AGUAYO A T, ATUTXA A, et al. Transformation of oxygenate components of biomass pyrolysis oil on a HZSM-5 zeolite(Ⅱ):Aldehydes, ketones, and acids[J]. Industrial & Engineering Chemistry Research, 2004, 43(11):2619-2626.

基于结构导向集总的废弃油脂催化裂化分子尺度动力学模型

Molecular kinetic model for catalytic cracking of waste oil by structure-oriented lumping

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