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| 1 | Design of artificial neural networks using a genetic algorithm to predict saturates of vacuum gas oil显示文摘Accurate prediction of chemical composition of vacuum gas oil(VGO) is essential for the routine operation of refi neries. In this work,a new approach for auto-design of artificial neural networks(ANN) based on a genetic algorithm(GA) is developed for predicting VGO saturates. The number of neurons in the hidden layer,the momentum and the learning rates are determined by using the genetic algorithm. The inputs for the artif icial neural networks model are f ive physical properties,namely,average boiling point,density,molecular weight,viscosity and refractive index. It is verified that the genetic algorithm could fi nd the optimal structural parameters and training parameters of ANN. In addition,an artificial neural networks model based on a genetic algorithm was tested and the results indicated that the VGO saturates can be effi ciently predicted. Compared with conventional artificial neural networks models,this approach can improve the prediction accuracy. | Dong Xiucheng Wang Shouchun Sun Renjin Zhao Suoqi | 2010 | Petroleum Science2010，7，1： | 15 |
| 2 | Alkylation mechanism of benzene with 1-dodecene catalyzed by Et_3NHCl-AlCl_3显示文摘The isotope exchange method was employed to investigate the catalytic mechanism of ionic liquid in alkylation of benzenes with olefins.It is proposed that alkylation was induced by the Lewis acid AlCl3 which attracted π electrons of 1-dodecene to shift toward 1-carbon,thus forming a carbonium ion.The carbonium ion further reacted with benzenes to form a complex.Due to unstabilit of the complex,a deuterated ring proton was transferred into an electronegative 1-carbon of the side chain to substitute for the AlCl3,accordingly 2-phenyldodecane was generated. | QI GuoPeng 1,JIANG Feng 1,SUN XueWen 2 & ZHAO SuoQi 2 1School of Chemical Engineering,Tianjin University,Tianjin 300072,China 2State key Laboratory of Heavy Oil Processing,Petroleum University of China,Beijing 102249,China | 2010 | Science China Chemistry2010，53，5： | 7 |
| 3 | Separation and characterization of petroleum asphaltene fractions by ESI FT-ICR MS and UV-vis spectrometer显示文摘Using heptane, toluene, and tetrahydrofuran (THF) as eluant, asphaltenes were fractionated into five fractions based on their polarity and solubility. The molecular composition of polar heteroatom species in both asphaltene and its fractions were analyzed by negative-ion electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry (ESI FT-ICR MS). The application of UV-vis spectrometer in characterizing asphaltene composition and measuring asphaltene concentration was discussed. About 11.9 wt% asphaltene components adsorbed permanently on silica gel in the extrography column after excessive elution with various solvents. In negative FT-ICR MS, the mass spectra show that acidic and neutral nitrogen-containing compounds such as N1 and N1S1 mainly existe in the first three less polar fractions, while oxygen-containing compounds such as O2 , O2S, O2S2 , O3 , and O4 show high relative abundance in more polar fractions. These results suggest oxygen-containing compounds have stronger adsorption ability with silica gel. It was observed that the double bond equivalence (DBE) distribution of N1 class species in the fractions shifted to higher values while the carbon number shifted to smaller numbers as polarity of fractions increased. This indicates that acidic and neutral N1 compounds with longer carbon chain and less aromaticity have less polarity compared with those with shorter carbon chain and stronger aromaticity. UV-vis absorbance indicats that fractions containing the most aromatic and most polar asphaltene have better absorbance at long wavelength, while the fractions that consist of least aromatic and least polar asphatlenes show high absorbance at short wavelength. | WANG ShanShan YANG Chuang XU ChunMing ZHAO SuoQi SHI Quan | 2013 | Science China Chemistry2013，56，7： | 6 |
| 4 | Characterization of heavy petroleum fraction by positive-ion electrospray ionization FT-ICR mass spectrometry and collision induced dissociation: Bond dissociation behavior and aromatic ring architecture of basic nitrogen compounds显示文摘This paper examined the bond dissociation behavior and aromatic ring architecture of basic nitrogen compounds in Sudan heavy petroleum fraction. Both broadband and quadrupole isolation modes positive-ion electrospray ionization (ESI) Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) coupled with collision induced dissociation (CID) techniques were used to characterize a low sulfur crude oil derived vacuum residuum (VR). The appropriate CID operating condition was selected by comparing the molecular weight distributions of the basic nitrogen compounds under various CID operating conditions. Both oddand even-electron fragment ions were observed from the mass spectrum, indicating that the heterolytic and homolytic bond cleavages occurred simultaneously during the CID process. The odd-electron fragment ions were predominant in each class species, indicating preferential heterolytic bond cleavages. At the optimal CID condition, the alkyl groups decomposed deeply and just left the aromatic cores of the nitrogen compounds. No significant variation in double bond equivalent (DBE) value was observed between the fragment and parent ions, revealing that the domination of single core structure. | ZHANG LinZhou ZHANG YaHe ZHAO SuoQi XU ChunMing CHUNG Keng H. SHI Quan | 2013 | Science China Chemistry2013，56，7： | 5 |
| 5 | Revealing the catalytic mechanism of an ionic liquid with an isotope exchange method显示文摘The alkylation mechanism catalyzed by an ionic liquid (as a Lewis acid) may be different from the traditional alkylation mechanism catalyzed by Br nsted acid,especially as their initiation steps are still not clear.In this paper,an isotope exchange method is used to investigate the catalytic mechanism of AlCl 3 /butyl-methyl-imidazolium chloride ionic liquid in the alkylation of benzene with 1-dodecene.The proposed catalytic mechanism was confirmed by analysis of ionic liquid before and after reaction and of the alkylation products of deuterated benzene (C 6 D 6) with 1-dodecene.The proposed mechanism consists of the equilibrium reaction between [Al 2 Cl 7 ] +H + and [AlHCl 3 ] + +[AlCl 4 ],in which the Br nsted acid [AlHCl 3 ] + is supplied by the reaction of 2-H on the imidazolium ring and [Al 2 Cl 7 ].The alkylation reaction is initiated by the Br nsted acid [AlHCl 3 ] + which reacts with 1-dodecene to form a carbonium ion,then the carbonium ion reacts with benzene to form an unstable σ complex,leading to the formation of 2-phenyldodecane. | Sun Xuewen Zhao Suoqi | 2011 | Petroleum Science2011，8，4： | 3 |
| 6 | Thermal transformation of acid compounds in high TAN crude oil显示文摘The Liaohe crude oil with high total acid number (TAN) was subjected to thermal reaction at 300℃to 500℃. Reaction products were collected and analyzed by negative-ion electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry (ESI FT-ICR MS) to determine acid compounds in the crude oil. The double-bond equivalence (DBE) versus carbon number was used to characterize the oxygenated components in the feed and reaction products. The O2 class which mainly corresponds to naphthenic acids decarboxylated at 350-400℃, resulting in a sharply decrease in TAN. Phenols (O1 class) are more thermally stable than carboxylic acids. Carboxylic acids were also thermally cracked into smaller molecular size acids, evidenced by the presence of acetic acid, propanoic acid, and butyric acid in the liquid product. These small acid species are strong acids likely responsible for corrosion problems in refineries. | YANG BaiBing XU ChunMing ZHAO SuoQi HSU Chang Samuel CHUNG Keng H. SHI Quan | 2013 | Science China Chemistry2013，56，7： | 3 |
| 7 | Effects of experimental conditions on the molecular composition of maltenes and asphaltenes derived from oilsands bitumen: Characterized by negative-ion ESI FT-ICR MS显示文摘A vacuum topped Canadian oilsands bitumen (VTB) was subjected to solvent precipitation and subsequently characterized by elemental analysis, gel permeation chromatograph (GPC), 1 H-NMR spectroscopy and negative-ion electrospray ionization (ESI) Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS). Effects of experimental conditions such as solvent types (n-C5 , n-C6 , and n-C7 ), solvent purity, and solvent washing time on asphaltenes yields, bulk composition, and molecular composition of detectable heteroatom compounds in ESI source were determined. Elemental nitrogen and sulfur were enriched in asphaltenes while elemental oxygen had comparable content in maltenes and asphaltenes. Molecular composition of asphaltenes varies with separation conditions. The N1 and O1 species identified by ESI FT-ICR MS were enriched in maltenes. The O2 species exhibited two different double bond equivalents (DBE) distributions and solubility in normal paraffin solvents, indicating two types of molecular structures. Multi oxygen atom containing compounds mainly detected in asphaltenes. Compound class distributions are similar for maltenes derived from n-C5 , n-C6 , and n-C7 , as well as for asphaltenes. The cyclic paraffin impurities in normal paraffin solvents had a significant influence on asphaltenes yields and heteroatom molecular composition. A portion of neutral N1 species and acidic O2 species adsorbed on asphaltenes could be dissolved by increasing washing time. Cautions should be exercised when interpreting the properties and composition of asphaltenes obtained with different experimental conditions. | WANG LiTao HE Chen LIU Yang ZHAO SuoQi ZHANG YaHe XU ChunMing CHUNG Keng H. SHI Quan | 2013 | Science China Chemistry2013，56，7： | 2 |
| 8 | Feedstock Characteristic Index and Critical Properties of Heavy Crudes and Petroleum Residue显示文摘 | Zhao Suoqi Xu Zhiming Xu Chunmin | 2004 | Journal of Petroleum Science and Engineering2004，41，13： | 1 |
| 9 | Correlation be- tween feedstock SARA components and FCC product yields 显示文摘 | Xu Chunming Gao Jinsen Zhao Suoqi | 2005 | Fuel2005，84，6： | 1 |
| 10 | Preparation of high performance electrorheological fluids with coke-like particles from FCC slurry conversion显示文摘 | Dong Peng Wang Chunhui Zhao Suoqi | 2005 | Fuel2005，84，： | 1 |
| 11 | Simplified Prediction of Critical Properties of Nonpolar Compounds, Petroleum and Coal Liquid Fractions显示文摘 | Zhang Jianzhong Zhang Biao Zhao Suoqi | 1998 | Industrial and Engineering Chemistry Research1998，37，： | 1 |
| 12 | Properties Correlations and Characterization of Athabasca Oil Sands-derived Synthetic Crude Oil显示文摘Narrow fractions of Athabasca oil sands-derived synthetic crude oil (SCO) from Canada were obtained by distillation at 20 oC to 500 oC and characterized. The yield and properties, such as density, refractive index, viscosity, freezing point, sulfur and nitrogen content and UOP K-index, were correlated as a function of boiling temperature (Tb). The properties of naphtha fractions, jet fuel and diesel fractions could be predicted accurately with the correlations, which are useful for process design considerations, such as optimizing operating conditions of refinery processing units. The other key properties and characteristics of naphtha fractions, jet fuel, diesel and vacuum gas oil were also determined. | Wang Jun Zhao Suoqi Xu Chunming Chung Keng H. | 2007 | Petroleum Science2007，4，3： | 1 |
| 13 | New alkylation route of benzene with ethylene catalyzed by FeC13 - C1 ionic liquid 显示文摘 | Sun Xuewen Zhao Suoqi Wang Renan | 2004 | China J Chem Eng2004，12，5： | 1 |
| 14 | Systematic characterization of petroleum residue based on SFEF 显示文摘 | Zhao Suoqi Xu Zhiming Chunming | 2005 | Fuel2005，84，3： | 1 |
| 15 | Vacuum residue coking process simulation using molecular-level kinetic model coupled with vapor-liquid phase separation显示文摘In this work,a molecular-level kinetic model was built to simulate the vacuum residue(VR)coking process in a semi-batch laboratory-scale reaction kettle.A series of reaction rules for heavy oil coking were summarized and formulated based on the free radical reaction mechanism.Then,a large-scale molecularlevel reaction network was automatically generated by applying the reaction rules on the vacuum residue molecules.In order to accurately describe the physical change of each molecule in the reactor,we coupled the molecular-level kinetic model with a vapor–liquid phase separation model.The vapor–liquid phase separation model adopted the Peng-Robinson equation of state to calculate vapor–liquid equilibrium.A separation efficiency coefficient was introduced to represent the mass transfer during the phase separation.We used six sets of experimental data under various reaction conditions to regress the model parameters.The tuned model showed that there was an excellent agreement between the calculated values and experimental data.Moreover,we investigated the effect of reaction temperature and reaction time on the product yields.After a comprehensive evaluation of the reaction temperature and reaction time,the optimal reaction condition for the vacuum residue coking was also obtained. | Zhengyu Chen Xinhui Yao Dong Guan Suoqi Zhao Linzhou Zhang Chunming Xu | 2022 | Chinese Journal of Chemical Engineering2022，35，1： | 1 |
| 16 | Simplified prediction of critical properties of nonpolar compounds, petroleum, and coal liquid fractions 显示文摘 | Zhang Jianzhong Zhang Biao Zhao Suoqi | 1998 | Industrial & Engineering Chemistry Research1998，37，： | 1 |
| 17 | Alkyl side chains connected to aromatic units in Dagang vacuum residue and its supercritical fluid extraction and fractions (SFEFs) 显示文摘 | Zhang Zhangang Guo Shaohui Zhao Suoqi | 2009 | Energy Fuels2009，23，1： | 1 |
| 18 | Correlation between feedstock SARA components and FCC products yields 显示文摘 | Xu Chunming Gao Jinsen Zhao Suoqi | 2005 | Fuel2005，84，： | 1 |
| 19 | Correlation be- tween feedstock SARA components and FCC product yields 显示文摘 | Xu Chunming Gao Jinsen Zhao Suoqi | 2005 | Fuel2005，84，6： | 1 |
| 20 | Systematic characterization of petroleum residua based on SFEF显示文摘 | Zhao Suoqi Xu Zhiming Xu Chunming | 2005 | Fuel2005，84，： | 1 |
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