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Analysis of Measures and Effect on Reducing Olefin Content in Gasoline

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China Petroleum Processing & Petrochemical Technology 2005年第2期7卷 1-7页

作者： Qi Hongxiang Kou Shuanhu dai zhenyu SINOPEC Cangzhou Branch Company Cangzhou 061000 School of Chemistry and Chemical Engineering Yan ＇an University Research Institute of Petroleum Processing

This article refers to major measures for reducing olefin content of automotive gasoline and the effect after adoption of these measures. The key for reducing olefin content in China's automotive gasoline pool is to reduce the olefin content of FCC naphtha. The domestic refiners apply the olefinreducing catalyst to decrease the olefin content of FCC gasoline as a convenient and cheap means to meet the national standard for automotive gasoline at the present phase. Furthermore, the novel domestic FCC reaction processes, such as the MIP, MGD, FDFCC and other processes can also apparently reduce olefin content in FCC gasoline. In order to further reduce the olefin content in gasoline to meet more stringent standard for automotive gasoline, Chinese refiners should optimize the processing scheme while aggressively disseminating hydrogenation process along with development of catalytic reforming,alkylation, etherification and other processes to completely change the simplistic composition of domestic gasoline pool.

关键词： gasoline: olefin catalytic cracking catalyst: process octane number

Molecular Simulation of Competitive Adsorption on Fe(110)Between Gasoline Detergent and Deposit:*** Adsorption

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China Petroleum Processing & Petrochemical Technology 2017年第3期19卷 9-15页

作者： Li Na Long Jun Zhao Yi Tao Zhiping dai zhenyu SINOPEC Research Institute of Petroleum Processing Beijing 100083

Using molecular dynamics simulations based on classical mechanic method, the mechanism of competitive adsorption between gasoline detergent and deposit on Fe(110) surface was investigated. The representative simulation relating to the deposit molecule and the gasoline detergent molecule with high market share were selected as the model compound. It was found that when the detergent and deposit molecules exist at the same time, the detergent molecules would compete with the deposit molecules to reduce the adsorption of the deposit on Fe(110) so as to protect the metal surface. In addition, the ESP distribution is further confirmed that the detergent molecule has higher adsorption ability than the deposit molecule with the DFT theory. The essence of competitive adsorption is further revealed in detail, which is very important for the development of new type high-efficiency detergent additives.

关键词： gasoline detergent deposit competitive adsorption molecular simulation

Quantum Chemistry of PAHs Thermal Cracking with Different Hydrogenation Degree

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China Petroleum Processing & Petrochemical Technology 2013年第2期15卷 63-66页

作者： Wang Chunlu Zhou Han dai zhenyu Zhao Xiaoguang Zhao Yi Research Institute of Petroleum Processing SINOPEC

In order to investigate the influence of hydrogenation degree and structural variety on reaction trend of polyaro- matic hydrocarbons (PAHs) in resins and asphaltenes portion of heavy oil, a series of PAHs with different hydrogenation degree were selected as model compounds to simulate their different hydrogenation stage, and the PAHs thermal cracking reaction was simulated based on free radical mechanism by the density functional theory (DFT) to search for reactions'transition state. By comparing the dynamic data obtained from reaction simulation, it is showed that processing difficulty could rise with increasing condensed aromatic ring number, and hydrogenation could promote ring cleavage reaction, but excessive hydrogenation would decrease the oil conversion rate to reduce light-end products. In conclusion, proper hydrogenation was quite critical in promoting light-end products conversion efficiency and saving the processing cost as well. Operational instructions were given based on both PAHs hydrogenation performance and conclusions were drawn up from reaction simulation results.

关键词： heavy oil PAHs thermal cracking ring cleavage molecular modeling DFT

Study on Diffusion of Hydrocarbons in FAU and MFI Zeolites by Molecular Simulation and Related Experiments

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China Petroleum Processing & Petrochemical Technology 2012年第4期14卷 1-8页

作者： Yuan Shuai Liu Yujian Tian Huiping dai zhenyu Zhao Yi Zhou Han Long Jun Research Institute of Petroleum Processing SINOPEC

The diffusion of C4-24 alkanes, aromatics and cycloalkanes in FAU and MFI zeolites were studied systemati- cally by molecular simulation. The basic data on diffusion energy barriers and the diffusion characteristics of alkanes, cyclo- alkanes and aromatics in FAU and MFI zeolites were obtained. It was found out that the 12-member-ring openings between the two adjacent super cages limited the diffusion of hydrocarbons in FAU zeolites, and the hydrocarbon molecules diffused more easily in the intersections of MFI zeolite channels than in the straight channels between the intersections. It was more difficult for the molecules to diffuse in the sinusoidal channel of the MFI zeolite than in the straight channel because of the atoms at the comer of sinusoidal channel. The diffusion of three kinds of C6 alkanes was studied by gravity sorption method. The simulation results were well consistent with the experimental results, indicating that the simulation results were con- vincing.

关键词： hydrocarbons diffusion FAU MFI

Environmentally-Friendly Catalytic Oxidation of Cyclohexanone with 30% H_2O_2 Solution: A Comparison Study between Hollow Titanium Silicate and Dealuminated HBEA Zeolites

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China Petroleum Processing & Petrochemical Technology 2018年第4期20卷 8-19页

作者： Xia Changjiu Zhao Yi Zhu Bin Lin Min Peng Xinxin dai zhenyu Shu Xingtian State Key Laboratory of Catalytic Materials and Reaction Engineering Research Institute of Petroleum Processing SINOPEC

Two clean liquid–phase cyclohexanone oxidation routes catalyzed by DHBEA and HTS zeolites, in the absence of organic solvents, have been developed for producing high value-added chemical intermediates. Under optimized conditions,the cyclohexanone conversion reaches up to 60%, and the selectivity of total target products(ε-caprolactone, 6-hydroxyhexanoic acid and adipic acid) is over 90% achieved by the HTS zeolite; while both cyclohexanone conversion and the 6-hydroxyhexanoic acid selectivity are over 95% obtained on the DHBEA zeolite. Both the Lewis and Br鰊sted acid sites of DHBEA zeolite can preferentially activate the carbonyl group of cyclohexanone without any impact on H_2O_2 ***, the HTS zeolite can predominantly make H_2O_2 more reactive, which agrees well with the molecular calculation results. Hence, two different Baeyer-Villiger oxidation mechanisms based on the activation of H_2O_2 and cyclohexanone are proposed. Then, 6-hydroxyhexanoic acid is formed via the ring-opening of ε-caprolactone. However, C-OH groups cannot be reactivated by DHBEA zeolite, leading to insignificant adipic acid formation, while the selectivity of adipic acid is 28.5% obtained on the HTS zeolite. Consequently, the higher catalytic performance of the DHBEA zeolite is ascribed to its larger amount of active sites and greater diffusion features than those of HTS zeolite.

关键词： hollow titanium silicate cyclohexanone oxidation zeolite Baeyer-Villiger molecular calculation

Research on C—C Bond Length Distribution in Hydrocarbon Molecules

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China Petroleum Processing & Petrochemical Technology 2010年第3期12卷 6-11页

作者： Liu Jun Long Jun He Zhenfu dai zhenyu (Research Institute of Petroleum Processing,SINOPEC,Beijing 100083) Research Institute of Petroleum Processing SINOPEC Beijing 100083 China

The C--C bond dissociation energy （BDE） is a very important data in research of hydrocarbon cracking reactions, because it reflects the difficulty level of chemical reactions. But it is very difficult to obtain the C--C bond dissociation energy （BDE） by experiments, so using quantum chemistry calculation such as density functional theory （DFT） to study the C--C bond dissociation energy is a very useful means. The impact of acceptor substituents and donor substituents on the C--C bond length distribution was studied.

关键词： hydrocarbon molecules bond dissociation energy (BDE) density functional theory (DFT) acceptor substituent donor substituent

Mechanistic Insights into the Catalytic Cracking of Cyclohexane

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China Petroleum Processing & Petrochemical Technology 2022年第4期24卷 12-20页

作者： Chen Hui Yan Jiasong Su Youyou Wei Xueer Li Rui Wang Peng Yu Shanqing dai zhenyu College of Chemistry and Chemical Engineering Xiamen UniversityXiamen 361005China SINOPEC Research Institute of Petroleum Processing Co. Ltd.Beijing 100083China

Although naphthenes have long been identified as important feedstock components for the production of light olefins and aromatics in fluid catalytic cracking units,their cacking mechanism and microscopic reaction networks,such as activation modes,ring-opening paths,and the production of aromatics,remain *** this context,we reported experimental and computational work aimed at elucidating the reaction network of naphthenes in fluid catalytic cracking using cyclohexane as the model ***,the main reactions for the formation of highly selective and value-added products such as light olefins and aromatics were ***,the proportions of cyclohexane activation via(i)the non-classical carbonium mechanism and(ii)the classical carbenium mechanism were analyzed by data fitting methods,which revealed that around 32.6%of cyclohexane was initiated by path(i),and the remaining naphthene was activated by path(ii).Moreover,our DFT results showed that the ring opening of cyclohexane through pathway(i)was more difficult than that through path(ii),and ring opening followed by the ring contraction of cyclohexane carbenium ions was the most energetically favorable route among the different ring-opening ways.

关键词： fluid catalytic cracking naphthene cyclohexane alkane activation ring opening

Quantum Chemical Calculations of the Structure,Property and Stability of Penta-coordinated Carbonium Ions Derived from Normal Butane

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China Petroleum Processing & Petrochemical Technology 2009年第2期11卷 27-30页

作者： Tao Haiqiao Long Jun Zhou Han Xie Chaogang dai zhenyu Wei Xiaoli SINOPEC Research Institute of Petroleum Processing Beijing 100083 SINOPEC Changling Branch Company

The structure and energy of the carbonium ions formed upon protonation of butane were studied by the DFT methods. Four stable structures are identified for the protonated form of n-butane, the energy increases in the following order： C2HC3〈C1HC2〈C2HH〈C1HH, and the stability decreases in the following order C2HC3〉C1HC2〉C2HH〉C1HH. The stability of the penta-coordinated carbonium ions may be explained by the electron distribution in the three-center-two-electron bonds. The delocalization of the penta-coordinated carbonium ion CHC with three-center-two-electron bonds on positive charges was stronger than that of the penta-coordinated earbonium ion CHH with three-center-two-electron bonds and its stability was higher than that of the penta-coordinated carbonium ion CHH with three-center-two-electron bonds.

关键词： n-butane penta-coordinated carbonium ions structure quantum chemical calculation

Different Influences of Lanthanum and Cerium on Stability of Y Zeolite and Their DFT Calculations

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China Petroleum Processing & Petrochemical Technology 2011年第1期13卷 16-23页

作者： Yu Shanqing Tian Huiping dai zhenyu Zhu Yuxia Long Jun (Research Institute of Petroleum Processing,SINOPEC,Beijing 100083) Research Institute of Petroleum Processing SINOPEC Beijing 100083 China

In this paper,the different influences of lanthanum (La) and cerium (Ce) species on the stability of Y zeolite were studied by X-ray diffractometry (XRD),X-ray photoelectron spectroscopy (XPS),and multinuclear (27Al,29Si) solidstate nuclear magnetic resonance spectroscopy (NMR).It was found that the stability of Y zeolite could be enhanced by the introduction of La or Ce species;however,the former effect was more remarkable than the *** results were also confirmed theoretically by density functional *** was a strong interaction between the rare earth (La or Ce) species and Y zeolite clusters,which restrained the formation of extra-framework aluminum and enhanced evidently the stability of Y ***,the interaction between La species and Y zeolite was stronger than that of Ce species with Y zeolite.

关键词： Y zeolite lanthanum cerium stability density functional theory interaction