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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

A"turn-on"fluorescent sensor for Pb^(2+)detection based on nitrogen doping carbon dots

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Chinese Journal of Structural Chemistry 2023年第4期42卷 13-17页

作者： Jianan Li Wenbo Sun Xinyong Li chong Peng National Engineering Research Center of Industrial Wastewater Detoxication and Resource Recovery East China University of Science and TechnologyShanghai200237China School of Resources and Environmental Engineering Shandong University of TechnologyZibo255000China State Key Laboratory of Fine Chemicals and Key Laboratory of Industrial Ecology and Environmental Engineering Dalian University of TechnologyDalian116024China School of Sensing Science and Engineering Shanghai Jiao Tong UniversityShanghai200240China Zhejiang Tiandi Environmental Protection Engineering Co. LtdHangzhou310003China

1.Introduction Due to the severe toxicity of heavy metal ions,human health and eco-system are threatened even at ultra-low concentrations[1].Specially,Pb^(2+)arouses more significant concern as its bio-accumulation seriously affects brain development,reproductive systems,and cardiovascular function,consequently resulting in an irreversible damage.According to World Health Organization(WHO),the maximum allowable Pb^(2+)con-centration on the surface water should be<0.01 mg/L.Thus,consid-ering such deleterious and carcinogenic effects,the Pb^(2+)amount should be monitored to guarantee the water environment safety.Conventional methods always need complicate pretreatment.

关键词： cardiovascular irreversible doping

An investigation of the CH_(3)OH and CO selectivity of CO_(2)hydrogenation over Cu-Ce-Zr catalysts

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Frontiers of Chemical Science and Engineering 2022年第6期16卷 950-962页

作者： Weiwei Wang Xiaoyu Zhang Min Guo Jianan Li chong Peng School of Life Science and Chemistry MinNan Science and Technology UniversityQuanzhou 362332China Sinochem Quanzhou Petrochemical Co. Ltd.Quanzhou 362100China School of Resources and Environmental Engineering East China University of Science and TechnologyShanghai 200237China Department of Instrument Science and Engineering School of Electronic Information and Electrical EngineeringShanghai Jiao Tong UniversityShanghai 200240China

A series of Cu-Ce-Zr catalysts with different Ce contents are applied to the hydrogenation of CO_(2)to CO/CH3OH products.The Cu-Ce-Zr catalyst with 2 wt%Ce loading shows higher CO selectivity(S_(CO)=0.0%-87.8%)from 200-300℃,while the Cu-Ce-Zr catalyst with 8 wt%Ce loading presents higher CO_(2)conversion(X_(CO_(2))=5.4%-15.6%)and CH3OH selectivity(S_(CH_(3)OH)=97.8%-40.6%).The number of hydroxyl groups and solid solution nature play a significant role in changing the reaction pathway.The solid solution enhances the CO_(2)adsorption ability.At the CO_(2)adsorption step,a larger number of hydroxyl groups over the Cu-Ce-Zr catalyst with 8 wt%Ce loading leads to the production of H-containing adsorption species.At the CO_(2)hydrogenation step,a larger number of hydroxyl groups assists in encouraging the further hydrogenation of intermediate species to CH_(3)OH and improving the hydrogenation rate.Hence,the Cu-Ce-Zr catalyst with 8 wt%Ce loading favors CH3OH selectivity and CO_(2)activation,while CO is preferred on the Cu-Ce-Zr catalyst with 2 wt%Ce loading,a smaller number of hydroxyl groups and a solid solution nature.Additionally,high-pressure in situ diffuse reflectance infrared Fourier transform spectroscopy shows that CO is produced from formate decomposition and that both monodentate formate and bidentate formate are active intermediate species of CO_(2)hydrogenation to CH3OH.

关键词： CO_(2)hydrogenation Cu-Ce-Zr hydroxyls CO/CH3OH selectivity

Thermodynamics and kinetics insights into naphthalene hydrogenation over a Ni-Mo catalyst

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Chinese Journal of Chemical Engineering 2021年第11期34卷 173-182页

作者： chong Peng Zhiming Zhou Xiangchen Fang Hualin Wang Panjin Institute of Industrial Technology Dalian University of TechnologyPanjin 116045China East China University of Science and Technology Shanghai 200237China Dalian Research Institute of Petroleum and Petrochemicals SINOPECDalian 116045China

Hydrocracking represents an important process in modern petroleum refining industry,whose performance mainly relies on the identity of catalyst.In this work,we perform a combined thermodynamics and kinetics study on the hydrogenation of naphthalene over a commercialized NiMo/HY catalyst.The reaction network is constructed for the respective production of decalin and methylindane via the intermediate product of tetralin,which could further undergo hydrogenation to butylbenzene,ethylbenzene,xylene,toluene,benzene,methylcyclohexane and cyclohexane.The thermodynamics analysis suggests the optimum operating conditions for the production of monoaromatics are 400℃,8.0 MPa,and 4.0 hydrogen/naphthalene ratio.Based on these,the influences of reaction temperature,pressure,hydrogen/-naphthalene ratio,and liquid hourly space velocity(LHSV)are investigated to fit the Langmuir-Hinshelwood model.It is found that the higher temperature and pressure while lower LHSV favors monoaromatics production,which is insensitive to the hydrogen/naphthalene ratio.Furthermore,the high consistence between the experimental and simulated data further validates the as-obtained kinetics model on the prediction of catalytic performance over this kind of catalyst.

关键词： Thermodynamics and kinetics Naphthalene hydrogenation Monoaromatics Operating condition Kinetics model

Geochronological and geochemical constraints on the granitic gneiss in the Huozhou Complex: implications for the tectonic evolution of the Trans-North China Orogen

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Acta Geochimica 2023年第1期42卷 153-181页

作者： chong Peng Haiyan Liu Ruiying Zhang Cremilda Samuel Jofrisse Linfu Xue Baozhi Pan College of Geographical Sciences Shanxi Normal UniversityTaiyuan 030031China Key Laboratory of Deep-Earth Dynamics of Ministry of Natural Resources Institute of GeologyChinese Academy of Geological SciencesBeijing 100037China State Key Laboratory of Continental Dynamics Department of GeologyNorthwest UniversityXi’an 710069China College of Geo-Exploration Science and Technology Jilin UniversityChangchun 130026China College of Earth Sciences Jilin UniversityChangchun 130061China School of GeoSciences University of EdinburghEdinburgh EH93JWUK

The Trans-North China Orogen is a major Neoarchean Paleoproterozoic collisional orogenic belt above the North China Craton, formed due to prolonged and complex processes. Even though many NeoarcheanPaleoproterozoic magmatic and metamorphic activities have been reported, due to the Huozhou Complex’s small outcropping range, little attention has been paid to the origin of various igneous rocks of the Huozhou Complex in the center of the Trans-North China Orogen. The Huozhou Complex, located south of the Luè liang, Wutai, and Hengshan complexes, is an important window into the Early Precambrian structure and evolution of the North China Craton. Its magma and metamorphism are crucial to understanding the development of the structural evolution of the Trans-North China Orogen. The Huozhou metamorphic complex area exposes a range of Precambrian metamorphic rocks, among which the most extensively dispersed is felsic biotite plagioclase gneiss. In this study comprehensive geological field survey, micropetrology,chronology, geochemistry, and Hf isotope analysis were carried out for the Qinggangping and Anziping gneiss in the north of the Huozhou Complex. The results show that the magmatic zircon age of the Qinggangping gneiss is2196 ± 14 Ma, and its protolith is I-type granite, formed by partial melting of igneous rocks in the absence of weathering. Its source is mainly the juvenile crust from depleted mantle dating 2431–2719 Ma, with a small amount of mantle-derived material. The Anziping gneiss has a metamorphic zircon age of 1931 ± 13 Ma with an S-type granite protolith belonging to peraluminous granite.The Anziping gneiss is formed by recycling pre-existing crustal components at 2613–2848 Ma. A minor quantity of mantle-derived magma is also introduced to the crust simultaneously. The samples of Qinggangping gneiss and Anziping gneiss show the characteristics of obvious negative Nb, Ti, and P elements in the spider diagram of primitive mantle standardization. This implies that the rocks have the characteristics of magm

关键词： Zircon U–Pb dating Geochemistry Huozhou complex Trans-North China orogen Biotite plagioclase gneiss North China craton

Non-seismic geophysical analysis of potential geothermal resources in the Longgang Block,Northeast China

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Earth and Planetary Physics 2022年第6期6卷 576-591页

作者： HaiYan Liu chong Peng LinFu Xue WenQing Li ChunHui Xu Cremilda Samuel Jofrisse College of Earth Sciences Jilin UniversityChangchun 130061China College of Geographical Sciences Shanxi Normal UniversityTaiyuan 030031China Key Laboratory of Deep-Earth Dynamics of Ministry of Natural Resources Institute of GeologyChinese Academy of Geological SciencesBeijing 100037China College of Geo-exploration Science and Technology Jilin UniversityChangchun 130026China School of GeoSciences University of EdinburghEdinburgh EH93JWUK College of Tourism and Geographical Sciences Jilin Normal UniversitySiping Jilin 136000China

Although geothermal energy has many clear advantages,including its sustainability and environmentally friendly nature,research into potential geothermal resources across the Longgang Block,Northeast China,has been limited.Here we present the first analysis of the potential geothermal resources in this region that employs joint geological and non-seismic geophysical methods to identify target areas that may be economically viable.We acquire and analyze high-precision gravity,magnetic,and magnetotelluric sounding data,which are constrained using the petrophysical parameters of outcropping rocks across the Longgang Block,to conduct a comprehensive evaluation of the region’s deep geological structures and their geothermal resources potential,with a focus on identifying faults,rock masses,and thermal storage structures.We find that Archean granitic gneiss and Mesozoic rock masses in the deeper section of the Longgang Block possess weak gravity anomalies and high resistivities.We also identify thermal storage structures near these deeper geological units based on their extremely low resistivities.The data are used to infer the dip and depth of known or hidden faults,to constrain the spatial distribution of intrusive rock masses,and to determine the spatial distribution of subsurface thermal storage structures.The potential of the target areas for geothermal resources exploitation is divided into three grades based on contact depths between faults and thermal storage structures,and the scale of their thermal storage structures.Our results suggest that a joint non-seismic geophysical approach can be effective in locating and evaluating geothermal resources in complex geological settings.

关键词： Longgang Block geothermal resources Anshan−Benxi area petrophysical parameters magnetotelluric sounding

Effective norfloxacin elimination via photo-Fenton process over the MIL-101(Fe)-NH_(2)immobilized onα-Al_(2)O_(3)sheet

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Chinese Chemical Letters 2022年第11期33卷 4828-4833页

作者： Qian Zhao chong-Chen Wang peng Wang Beijing Key Laboratory of Functional Materials for Building Structure and Environment Remediation/Beijing Energy Conservation&Sustainable Urban and Rural Development Provincial and Ministry Co-construction Collaboration Innovation Center School of Environment and Energy EngineeringBeijing University of Civil Engineering and ArchitectureBeijing 100044China

MIL-101(Fe)-NH_(2)@Al_(2)O_(3)(MA)catalysts were successfully synthesized by reactive seeding(RS)method onα-Al_(2)O_(3)substrate,which demonstrated excellent photo-Fenton degradation performance toward fluoroquinolone antibiotics(i.e.,norfloxacin,ciprofloxacin,and enrofloxacin).The structure and morphology of the obtained MA were characterized by transmission electron microscopy(TEM),high-resolution transmission electron microscopy(HRTEM),atomic force microscope(AFM).The as-prepared MA could accomplish>90%of norfloxacin degradation efficiency for 10 cycles’photo-Fenton processes,owing to its excellent chemical and water stability.In addition,the effects of operational factors including H_(2)O_(2)concentration,foreign ions,and pH on the photo-Fenton degradation of norfloxacin over MA were clarified.The ESR spectra further document that^(•)O_(2)^(−),1O_(2)and•OH radicals are prominent in the decomposition process of antibiotic molecules.Finally,the plausible photo-Fenton norfloxacin degradation mechanisms were proposed and verified.

关键词： MIL-101(Fe)-NH_(2)@Al_(2)O_(3)(MA) Photo-Fenton NOR Mechanism Real solar

Numerical simulation of micro-mixing in gas–liquid and solid–liquid stirred tanks with the coupled CFD-E-model

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Chinese Journal of Chemical Engineering 2020年第9期28卷 2235-2247页

作者： Xiaoxia Duan Xin Feng chong Peng Chao Yang Zaisha Mao CAS Key Laboratory of Green Process and Engineering Institute of Process EngineeringChinese Academy of SciencesBeijing 100190China School of Chemical Engineering University of Chinese Academy of SciencesBeijing 100049China SINOPEC Dalian Research Institute of Petroleum and Petrochemicals Dalian 116045China

The coupled CFD-E-model for multiphase micro-mixing was developed,and used to predict the micro-mixing effects on the parallel competing chemical reactions in semi-batch gas–liquid and solid–liquid stirred tanks.Based on the multiphase macro-flow field,the key parameters of the micro-mixing E-model were obtained with solving the Reynolds-averaged transport equations of mixture fraction and its variance at low computational costs.Compared with experimental data,the multiphase numerical method shows the satisfactory predicting ability.For the gas–liquid system,the segregated reaction zone is mainly near the feed point,and shrinks to the exit of feed-pipe when the feed position is closer to the impeller.Besides,surface feed requires more time to completely exhaust the added H+solution than that of impeller region feed at the same operating condition.For the solid–liquid system,when the solid suspension cloud is formed at high solid holdups,the flow velocity in the clear liquid layer above the cloud is notably reduced and the reactions proceed slowly in this almost stagnant zone.Therefore,the segregation index in this case is larger than that in the dilute solid–liquid system.

关键词： Stirred tank Engulfment model(E-model) Multiphase flow Micro-mixing Computational fluid dynamics(CFD) Simulation

Numerical study of reactive pollutants diffusion in urban street canyons with a viaduct

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Building Simulation 2022年第7期15卷 1227-1241页

作者： Tingzhen Ming Cao Nie Wenyu Li Xin Kang Yongjia Wu Mengjie Zhang chong Peng School of Civil Engineering and Architecture Wuhan University of TechnologyWuhan 430070China School of Architectural Engineering Huonggang Normal UniversityNo.146 Xingang Second RoadHuanggang 438000China Mechanical Engineering Department University of CaliforniaBerkeleyCA 94720USA School of Urban Planning and Architecture Huazhong University of Science and TechnologyWuhan 430074China

In this paper,the influences of the ambient wind speed and the height and width of a viaduct in a 2-dimensional street canyon on the diffusion of reactive pollutants emitted by motor vehicles were investigated using computational fluid dynamics(CFD)method.Pollutants were treated as reactive by including a NO-NO_(2)-O_(3) photochemical reaction mechanism in the simulation.The Reynolds-averaged Navier-Stokes(RANS)k-ε turbulence model and the discrete phase model were used to simulate the airflow movement and the concentration distribution,respectively,of the reactive pollutants in the street canyon.Three indices,i.e.,the chemical reaction contribution of NO(CRC_(NO)),the chemical reaction contribution of NO_(2)(CRC_(NO_(2))),and the O_(3) depletion rate,were used to evaluate the relative importance of the photochemical reactions.It was found that the presence of a viaduct changed the flow field structure in the street canyon.The CRC_(NO) and CRC_(NO_(2))decreased from the windward side to the leeward side of the canyon.The maximum values of the CRC_(NO) and CRC_(NO_(2)) were observed at the pollution source(x=245 m)due to the influence of a clockwise vortex in the street canyon.As the height and width of the viaduct increased,concentration of the ground pollutants and the O_(3) depletion rate increased.The O_(3) depletion rate was much higher on the leeward side(90%)than on the windward side.The pollutant concentrations after the reaction were twice as high with the viaduct as without the viaduct when the viaduct height was the same as the building height.The viaduct had a significantly larger influence on the concentration of the reactive pollutants than the chemical reactions.The O_(3) depletion rate in the canyon and the pollutant concentrations decreased as the ambient wind speed increased,whereas the CRC_(NO_(2)) increased.

关键词： street canyon viaduct reactive pollutant-photochemical reaction CFD