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Charge effects on quinoline hydrodenitrogenation catalyzed by Ni-Mo-S active sites-A theoretical study by DFT calculation

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petroleum Science 2022年第1期19卷 339-344页

作者： Si-Jia Ding Shao-Zhong Peng Zuo-Jie Yan Ji-Feng Wang Shu-Jiao Jiang Zhan-Lin Yang dalian research institute of petroleum and petrochemicals SINOPECDalian116041China Fushun Petrochemical Company FushunLiaoning113001China

The charge distribution on Ni-Mo-S active sites can affect hydrodenitrogenation(HDN)activity.In this study,a series of model Ni-Mo-S were developed with various charge distributions.For comparison,the charge distribution effects on quinoline HDN were studied.The results show that a lack of electrons and extra protons can both lower the orbital eigenvalue of the Ni-Mo-S,leading to stronger adsorption of nitrogen-containing compounds and inhibition of ammonia desorption.Electron deficiency will improve the generation of active hydrogen on the active sites but inhibit hydrogen transfer to the nitrogen compounds;extra protons can provide H^(+)to the nitrogen compounds,which will flexibly transfer between the nitrogen compound and active sites,thus improving the cleavage of the C-N bond.

关键词： Charge distribution Ni-Mo-S active Sites Quinoline Hydrodenitrogenation Quantum chemistry calculation

Diesel molecular composition and blending modeling based on SUBEM framework

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petroleum Science 2022年第2期19卷 839-847页

作者： Yue-Ming Guan Dong Guan Cheng Zhang Sheng-Hua Yuan Guang-Qing Cai Lin-Zhou Zhang State Key Laboratory of Heavy Oil Processing Petroleum Molecular Engineering Center(PMEC)China University of PetroleumBeijing102249China Sinopec Dalian Research Institute of Petroleum and Petrochemicals SINOPECDalian116045LiaoningChina

Diesel molecular compositional model has important application for diesel quality prediction,blending,and molecular-level process model development.In this paper,different types of diesel molecular compositional and blending models were constructed based on the SU-BEM framework.More than 1500 representative molecules were selected to form the molecular structure library.The probability density functions(PDFs)combination was determined by experimental data and experience.A quadratic optimization strategy combining genetic algorithm with local optimization algorithm was adopted to improve the accuracy of the compositional model.The model results show good agreement with the experimental data.The diesel blending model was constructed at the molecular-level based on the above diesel compositional models.The properties of the blending model accord with the experimental regulations.It is proved that the compositional models and blending model constructed have high accuracy and strong prediction capability,and are applicable to the industrial process.

关键词： Molecular compositional model Molecular blending model SU-BEM Framework Diesel

Molecular reconstruction of vacuum gas oils using a general molecule library through entropy maximization

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Chinese Journal of Chemical Engineering 2022年第8期35卷 21-29页

作者： Na Wang Chong Peng Zhenmin Cheng Zhiming Zhou School of Chemical Engineering East China University of Science and TechnologyShanghai 200237China dalian research institute of petroleum and petrochemicals SINOPECDalian 116000China

Vacuum gas oil(VGO)is the most important feedstock for hydrocracking processes in refineries,but its molecular composition cannot be fully acquired by current analysis techniques owing to its complexity.In order to build an accurate and reliable molecular-level kinetic model for reactor design and process optimization,the molecular composition of VGO has to be reconstructed based on limited measurements.In this study,a modified stochastic reconstruction-entropy maximization(SR-REM)algorithm was applied to reconstruct VGOs,with generation of a general molecule library once and for all via the SR method at the first step and adjustment of the molecular abundance of various VGOs via the REM method at the second step.The universality of the molecule library and the effectiveness of the modified SR-REM method were validated by fifteen VGOs(three from the literature)from different geographic regions of the world and with different properties.The simulated properties(density,elemental composition,paraffin-naphthene-aromatics distribution,boiling point distribution,detailed composition of naphthenes and aromatics in terms of ring number as well as composition of S-heterocycles)are in good agreement with the measured counterparts,showing average absolute relative errors of below 10%for each property.

关键词： Vacuum gas oil Molecular reconstruction Model Algorithm Optimization

Reaction Process of Heavy Hydrocarbons Hydrogenation in Ebullated Bed

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China petroleum Processing & Petrochemical Technology 2021年第4期23卷 113-120页

作者： Wang Jianjun Tong Yujun Yang Tao Ge Hailong Meng Zhaohui Lanzhou University of Technology Lanzhou 730050 Sinopec Dalian Research Institute of Petroleum and Petrochemicals Dalian 116100

The properties and structural changes of unconverted oil(UCO)obtained from ebullated bed hydrogenation at different residue conversion rates were analyzed to clarify the reaction process of heavy components.Meanwhile,the processing routes of UCO,delayed coking,and solvent deasphalting,were investigated.The results showed that with the increase of conversion,the impurity removal rate increased;meanwhile the contents of sulfur and metal in UCO decreased,while the contents of nitrogen and residual carbon increased,and the colloidal stability of UCO became worse.The structural parameters of UCO indicated that the change in molecular structure of heavy oil mainly covered the opening of cycloalkanes ring,hydrogenation saturation of aromatic rings and dealkylation reaction during hydrogenation in the ebullated bed;the aromatic structure was basically unchanged at high conversion,and was mainly due to the ring opening of cycloalkanes and the fracture reaction of alkyl side chains.The coking route of UCO showed that low sulfur petroleum coke with different grades could be prepared by adjusting the conversion in ebullated bed to produce UCOs with different properties.The coke generating coefficient and sulfur transfer coefficient in UCO coking process were higher than those in residue coking.The properties of deasphalted oil(DAO)of UCO were significantly improved and could be used as FCC or hydrocracking feedstock.The DAO yield of UCO feedstock at high conversion was higher,and its sulfur content was lower and CCR value was higher.

关键词： ebullated bed residue hydrogenation residue conversion rate structural parameters low sulfur petroleum coke solvent deasphalting

Study of Macro-Mixing in a Microreactor

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China petroleum Processing & Petrochemical Technology 2023年第4期25卷 117-126页

作者： Cao Huili Tang Xiaojin Bao Di Hou Shuandi sinopec research institute of petroleum Processing Co. Ltd.Beijing 100083 sinopec(dalian)research institute of petroleum and petrochemicals Co. Ltd.Dalian 116045

The transfer rate between fluids in a microreactor is directly influenced by the mixing within the reactor, which subsequently impacts the reaction rate. This paper investigates the flow behavior and macro-mixing performance in a microreactor. First, the flow performance of the Ehrfeld Miprowa microreactor is studied. Cold experiments are conducted to examine fundamental flow laws and verify the accuracy of the chosen computational fluid dynamics simulation model.Subsequently, macro-mixing performance in the microreactor, both with and without internal components, is investigated through both experiment and simulation. A bromocresol violet–NaOH–H2SO4 system is utilized in the macro-mixing experiments, which explore the effects of flow rate and internal components on macro-mixing. The Navier–Stokes equation is adopted as the computational model for macro-mixing simulations, which also consider the mass transfer and diffusion of tracer. The simulation results are in good agreement with the experimental results. Both experimental and simulation results demonstrate that the presence of internal components in the microreactor enhance its macro-mixing performance.

关键词： microreactor flow model macro-mixing

Morphology effect on catalytic performance of ebullated-bed residue hydrotreating over Ni-Mo/Al_(2)O_(3)catalyst:a kinetic modeling study

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Green Chemical Engineering 2024年第1期5卷 60-67页

作者： Zhe Liu Juncong Yuan Zongzhuang Sun Xiang Feng Yibin Liu Huihong Zhu Chong Peng Chaohe Yang State Key Laboratory of Heavy Oil Processing China University of PetroleumQingdao266580China dalian research institute of petroleum and petrochemicals SINOPECDalian116045China State Key Laboratory of Fine Chemicals Dalian University of TechnologyDalian116024China

Upgrading of vacuum residue is of prime industrial significance due to the increasing demand for light oils.Elucidating the effect of catalyst morphology on vacuum residue hydrotreating performance by kinetic modeling is therefore of great importance.Herein,kinetic analysis of hydrodemetallization(HDM)and hydrodeconradsoncarbon-residue(HDCCR)performances on industrial Ni-Mo/Al_(2)O_(3)catalysts with spherical and cylindrical morphologies in ebullated-bed were evaluated for more than 1600 h.It was found that the percentage of light impurities easier to be removed on spherical catalysts were 78.20%and 39.43%in HDM and HDCCR reactions,respectively,higher than 65.20%and 17.50%on cylindrical catalysts.This suggests that catalyst morphology affects the impurity removal ability and the impurity properties,resulting in better hydrotreating performance of spherical catalysts.This work not only combines catalyst morphology with impurity removal capability through kinetic modeling,but also provides new insights into the design of efficient hydrotreating catalysts.

关键词： Morphology effect Kinetic analysis Vacuum residue Hydrotreating

Acidity Evaluation of Industrially Dealuminated Y Zeolite via Methylcyclohexane Transformation

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China petroleum Processing & Petrochemical Technology 2021年第3期23卷 50-57页

作者： Hou Kaige Qin Bo Han Junjie Du Yanze Ma Jinghong Li Ruifeng College of Chemistry and Chemical Engineering Taiyuan University of TechnologyTaiyuan 030024 Sinopec Dalian Research Institute of Petroleum and Petrochemicals Dalian

The catalytic transformation of methylcyclohexane as an accepted probe reaction to evaluate zeolitic acidity(concentration,strength,and accessibility)is employed to study the acidity and the reactivity of three commercial dealuminated Y zeolites(DAY)with different Si/Al ratios and meso/microporosities,with their properties analyzed by N_(2) adsorption/desorption,pyridine-IR,and hydroxyl-IR spectroscopy technologies.The global activity(conversion)is largely dependent on the concentration of the acid sites,and the activity of the protonic sites in terms of turnover frequency(TOF)reflects the accessibility of acid sites.The products of aromatics and isomers,and the yield of cracking products increase with the increase of concentration of strong protonic sites in zeolite micropores.Moreover,the decrease of aromatics with the reduction of the concentration of acid sites and the diffusion length within DAY zeolites are observed due to the decrease of the secondary reaction.For the same reason,it results in the increasing of C_(7)products and alkenes/alkanes ratios in the cracking products.The high i-C_(4)product selectivity is a unique reflection of the high percentage of very strong acid sites,which is characterized by the hydroxyl-IR band at 3600 cm^(-1).

关键词： methylcyclohexane catalytic transformation industrially modified Y zeolite zeolitic acidity strong protonic sites spectroscopic technology

Selective hydrocracking of light cycle oil into high-octane gasoline over bi-functional catalysts

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Journal of Energy Chemistry 2021年第1期30卷 41-50,I0002页

作者： Zhengkai Cao Xia Zhang Chunming Xu Xinlu Huang Ziming Wu Chong Peng Aijun Duan State Key Laboratory of Heavy Oil Processing China University of PetroleumBeijing 102249China dalian research institute of petroleum and petrochemicals SINOPECDalian 116041LiaoningChina

Light cycle oil(LCO) with high content of poly-aromatics was difficult to upgrade and convert,which had hindered upgrading fuel quality to meet with the standard of automotive diesel for the purpose of sustainable development.The hydrocracking behaviors of typical aromatics in LCO of naphthalene and tetralin were investigated over NiMo and CoMo catalysts.Several characterization methods including N2-adsoprtion and desorption,ammonia temperature-programmed desorption(NH3-TPD),Pyridine infrared spectroscopy(Py-IR),CO infrared spectroscopy(CO-IR),Raman and X-ray photoelectron spectroscopy(XPS) were applied to determine the properties of different catalysts.The results showed that CoMo catalyst with high concentration of S-edges could hydrosaturate more naphthalene to tetralin but exhibit lower yield of high-value light aromatics(carbon numbers less than 10) than NiMo catalyst.NiMo catalyst with high concentration of Mo-edges also presented a higher selectivity of converting naphthalene into cyclanes than CoMo catalyst.Subsequently,the naphthalene and LCO hydrocracking performances were also investigated over different catalysts systems.The activity evaluation and kinetic analysis results showed that the naphthalene hydrocracking conversion and the yield of light aromatics for CoMo-AY/NiMo-AY grading catalysts were higher than NiMo-AY/CoMo-AY grading catalysts at same condition.A stepwise reaction principle was proposed to explain the high efficiency of CoMo-AY/NiMoAY grading catalysts.Finally,the LCO hydrocracking evaluation results confirmed that CoMo-AY/NiMoAY catalysts grading system with low carbon deposition and high stability could remain high percentage of active phases,which was more efficient to convert LCO to high-octane gasoline.

关键词： Hydrocracking Conversion Selectivity Catalysts grading High-octane gasoline

research and development of hydrocracking catalysts and technologies in China

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Frontiers of Chemical Science and Engineering 2018年第4期12卷 867-877页

作者： Chong Peng Yanze Du Xiang Feng Yongkang Hu Xiangchen Fang dalian research institute of petroleum and petrochemicals SINOPECDalian 116000China State Key Laboratory of Heavy Oil Processing China University of PetroleumQingdao 266580China

Hydrocracking of petroleum feedstock represents a compelling route for the production of industrial clean fuels, which has triggered the continuous research and development of core technology related areas such as catalysts, reaction engineering and engineering design. This review particularly focuses on the research and development of catalysts and catalytic processes for hydrocracking of petroleum feedstock in China. Hydroprocessing technologies of China keep pace with the up-to-date progress of the world, and some of the technologies have achieved leading role in the world. It is noted that China petroleum and Chemical Corporation has a full range of hydroprocessing technologies and provides corresponding “tailor-made” catalysts. Through the efforts of several generations, 20 categories of the catalysts including more than 60 brands have been developed, among which more than 40 brands have been successfully applied for more than 130 times. Importantly, the pivotal technical improvements including the deep drawing vacuum gas-oil (VGO) and de-asphalting oil hydrocracking technology to improve material adaptability, the high value-added hydrogenation technology to convert high aromatic diesel conversion to naphtha, the hydrocracking technology using VGO-catalytic diesel blends, the Fushun research institute of petroleum and petrochemicals’ diesel to gasoline and diesel hydrocracking technologies, and the Sheer hydrocracking technology to reduce energy are reviewed.

关键词： hydrocracking process catalyst China