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DFT Calculation of Room Temperature Ionic Liquid 1-Ethyl-3-Methyl-Imidazolium Chlorocuprate (Ⅰ)

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China petroleum Processing & Petrochemical Technology 2008年第1期10卷 55-62页

作者： Lü Renqing Cao Zuogang (College of Chemistry and chemical engineering, China university of petroleum (East China), Dongying 257061) College of Chemistry and chemical engineering China University of Petroleum (East China) Dongying 257061 China

The density functional theory （DFT） has been employed to investigate the electronic structures ofEMIM^＋（1-ethyl-3-methylimidazolium＋）, CuCl2^-, Cu2Cl3^- and EMIM^＋-CuCl2^-, EMIM^＋-Cu2Cl3^- pairs. Full optimization and frequency analyses of EMIM^＋, CuCl2^-, Cu2Cl3^-, eight initial EMIM^＋-CuCl2^-, and six initial EMIM^＋-Cu2Cl3^- geometries have been carried out using Gaussian-94 software-package at 6-3 I＋G （d, p） basis set level for hydrogen, carbon, nitrogen, chlorine atoms and the Hay-Wadt effective core potential for copper atoms. The electronic structures of the lowest energy of EMIM^＋-CuCl2^-, EMIM^＋-Cu2Cl3^- pairs, single EMIM^＋, CuCl2^-, and Cu2Cl3^- have been comparatively studied. The calculated results showed that the optimized EMIM^＋-CuCl2^- pair conformer of the lowest energy was five ring moiety parallel to CuCl2^- plane with a distance of around 3.5,A, while EMIM^＋-Cu2Cl3^- pair conformer of the lowest energy was five ring moiety of EMIM^＋ perpendicular to Cu2Cl3^- plane with a distance of around 3.0 ,A between terminal chlorine atoms and 5-ring plane of EMIM^＋. The cohesion between cation and anion is electrostatic interaction and C-H---Cl hydrogen bonds are reinforced by charge assistance. The frequency analyses suggested that all stationary points are minimum points because of absence of imaginary frequency. The low energy of interaction caused by bulky asymmetry of EMIM^＋, and charge dispersion of cation and anion give rise to low melting point of ionic liquids EMIM^＋-CuCl2^-, and EMIM^＋-Cu2Cl3^- . The interaction energy caused by the distance between cations and anions was investigated by single point energy scan.

关键词： ionic liquid density functional theory 1-ethyl-3-methylimidazolium chlorocuprate (I)

Adsorptive desulfurization on a heteroatoms Y zeolite prepared by secondary synthesis

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Science China Chemistry 2010年第1期53卷 281-286页

作者： TANG Ke1,HONG Xin1,ZHAO YongHua1,SONG LiJuan2 & SUN ZhaoLin2 1School of Material and chemical engineering,Liaoning Institute of Technology,Jinzhou 121001,China 2College of Petrochemical engineering,Liaoning university of petroleum & chemical Technology,Fushun 113001,China 1. School of Material and chemical engineering Liaoning Institute of Technology Jinzhou 121001 China2. College of Petrochemical Engineering Liaoning University of Petroleum & Chemical Technology Fushun 113001 China

Gallium atoms have been introduced into the framework of Y zeolite by treating the zeolite with an aqueous solution of ammonium hexafluoro *** of various model fuels containing about 500 μg/g sulfur has been studied over the synthesized Y zeolite(GaAlY).The sulfur adsorption capacity is 7.0,17.4,14.5,16.9,6.9 and 5.8 mg(S)/g adsorbent for thiophene,tetrahydrothiophene(THT),4,6-dimethyldibenzothiophene(4,6-DMDBT),dibenzophiophene(DBT),benzothiophene(BT) and 4-methyldibenzothiophene(4-MDBT),*** charges on the S atom in thiophene,THT,4,6DMDBT,DBT,BT and 4-MDBT,calculated using the density functional theory(DFT),are-0.159,-0.298,-0.214,-0.211,-0.193 and-0.188,respectively,implying that the S-M bond between the adsorption sites and thiophene is much weaker than that between the adsorption sites and THT,4,6-DMDBT or *** sulfur removal of FCC gasoline on GaAlY is 68%.

关键词： isomorphous substitution DFT model fuels adsorptive desulfurization

SYNTHESIS OF NOVEL THIOPHENEDIMETHYLENE BRIDGED HOMOBINUCLEAR METALLOCENES AND THEIR CATALYTIC PROPERTIES FOR ETHYLENE POLYMERIZATION

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Chinese Journal of Polymer Science 2006年第1期24卷 21-27页

作者： Xi-jie Liu Jun-quan Sun Hai-ying Zhang Xiao-hui Xiao and Feng Lin department of chemical engineering,College of Material and chemical engineering,Zhejiang university,Hangzhou 310027,China Zhejiang Univ Coll Mat & Chem Engn Dept Chem Engn Hangzhou 310027 Peoples R China

By treating disodium（thiophenedimethylene）dicyclopentadienide C4H2S（CH2C5H4Na）2 with two equivalent of CpTiCl3 or CpZrC13 DME at 0℃ in THF, two new thiophenedimethylene bridged binuclear metallocenes [Cl2MC5H5][C5H4CH2C4H2SCH2C5H4][C5H5MCl2] （M = Ti 3, M = Zr 4） were synthesized in high yield and their structures were characterized by ^1H-NMR. These complexes were used as catalysts for ethylene polymerization in the presence of methylaluminoxane （MAO）. The effects of polymerization temperature, time, concentration of catalyst, molar ratio of MAO/Cat on polymerization were studied in detail. The catalytic activities of thiophenedimethylene bridged binuclear metallocene catalysts （3, 4） reached 2.44 × 10^5 g PE mol^-1 cat^-1· h^-1, 9.61 × 10^5 g PE mol^-1 · cat^-1· h^-1 respectively, which are higher than that of pheneyldimethylene bridged binuclear metallocene catalysts and much higher than that of corresponding mononuclear metallocenes （Cp2TiCl2 and Cp2ZrCl2）. The molecular weight distribution curves of polyethylenes produced by binuclear metallocene catalysts （3, 4） and by mononuclear metallocene catalyst have only single peak, but the former （MWD = 3.5-4.7） is obviously broader than the latter （MWD = 2.0-2.2）.

关键词： Binuclear metallocene Thiophenedimethylene bridged Ethylene polymerization.

Preparation and characterization of LiAl_xCo_yNi_(1-x-y)O_2 particles

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Particuology 2008年第4期6卷 252-257页

作者： Chen-Feng Kao, Kao-Heng Liu department of chemical engineering, Cheng Kung university (NCKU), Tainan 70101, Taiwan, China department of chemical engineering Cheng Kung University (NCKU) Tainan 70101 Taiwan China

Lithium-aluminum-cobalt-nickel oxide LiAlxCoyNi1xyO2 particles, generally used as cathode of lithium battery, were prepared by chemical coprecipitation from an aqueous solution of LiOH, Al(NO3)3, Co(NO3)2 and Ni(NO3)2 with NH4OH. XRD, SEM and FTIR were used to examine the effect of nickel content on the product. FTIR patterns showed that increase in nickel content decreased the absorption strength of the peak of spinel structure of the product, attributed to the occupation by nickel in the aluminum sites. Particle size and electrical properties of the lithium-aluminum-cobalt-nickel oxide (abbreviated as LACNO) particles were also determined.

关键词： LiAl_xCo_yNi_(1-x-y)O_2 chemical coprecipitation Particle size Electrical properties

SYNTHESIS OF AI,OO AND DB APPROACHES

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中国石油大学学报(自然科学版) 1997年第6期 85-92页

作者： Jiang Cuiyu, department of chemical engineering in the university of petroleum, China (Dongying: 257062). Han Zheyin, Jiang Shaoming

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关键词： Cationic surfactants Sewage Demulsifier Oil in water emulsion

Resolution of α-cyclohexyl-mandelic acid enantiomers by two-phase (O/W) recognition chiral extraction

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Science China Chemistry 2007年第6期50卷 764-769页

作者： TANG KeWen1,2, ZHANG GuoLi2, HUANG KeLong2, LI Yuanjian3 & YI JianMin1,2 1 department of Chemistry and chemical engineering, Hunan Institute of Science and Technology, Yueyang 414000, China 2 College of Chemistry and chemical engineering, Central South university, Changsha 410083, China 3 College of Pharmaceutical Science, Central South university, Changsha 410078, China department of Chemistry and chemical engineering Hunan Institute of Science and TechnologyYueyang 414000China College of Chemistry and chemical engineering Central South UniversityChangsha 410083China

This paper presents a new chiral separation technology:two-phase(O/W)recognition chiral *** behavior of alpha-cyclohexyl-mandelic acid enantiomers was studied in the extraction system with D(L)-isobutyl tartrate in 1,2-dichloroethane organic phase and beta-CD derivatives in aqueous phase,and the influence of the kind and concentration of extractant and pH on extraction performance was *** experimental results indicate that two-phase(O/W)recognition chiral extraction is of strong chiral separation ***-^-CD,HE-beta-CD and Me-beta-CD have higher recognition ability for S-CHMA than that for R-CHMA,among which HP-beta-CD has the strongest ability;whereas,D-isobutyl tartrate has reversed recognition ability for *** the extraction system containing HP-beta-CD and D-isobutyl tartrate,e.e.% of S-CHMA in aqueous phase reached 27.6% by one stage extraction,and the distribution ratio for R-CHMA(k_R)and for S-CHMA(k_S)and separation factor(alpha)are 2.44,0.89 and 2.49,***,pH and concentration of extractant have great effects on chiral separation ***-phase(O/W)recognition chiral extraction has great significance for preparative separation of racemic compounds.

关键词： two-phase(W/0)recognition chiral extraction alpha-cyclohexyl-mandelic acid enantiomers

Biogas recovery from microwave heated sludge by anaerobic digestion

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Science China(Technological Sciences) 2010年第1期53卷 144-149页

作者： QIAO Wei1,WANG Wei2,ZHU CuiPing3 & ZHANG ZhongZhi1 1 College of chemical Science and engineering,China university of petroleum,Beijing 102249,China 2 department of Environmental Science and engineering,Tsinghua university,Beijing 10084,China 3 J & K China Cleaning Energy Technology Co.Ltd.,Beijing 100085,China 1. College of chemical Science and engineering China University of Petroleum Beijing 102249 China2. Department of Environmental Science and Engineering Tsinghua University Beijing 10084 China3. J & K China Cleaning Energy Technology Co. Ltd. Beijing 100085 China

Biogas generated from sewage sludge,livestock waste,and food waste by anaerobic digestion is a valuable renewable energy ***,conventional anaerobic digestion is not an efficient process.A long hydraulic retention time and low biogas recovery rate hinder the applications of those *** effective pretreatment method to destroy sludge microbial cells has been one of the major concerns regarding improvement of the biogas *** article focuses on the effects of microwave heating on sludge anaerobic *** suspended solid(VSS) and chemical organic demand solubilization of heated sludge were *** heating was found to be a rapid and efficient process for releasing organic substrates from *** increase of organic dissolution ratio was not obvious when holding time was over 5 min with microwave *** effect of the VSS solubilization was primarily dependent on heating *** highest value of VSS dissolving ratio,36.4%,was obtained at 170°C for 30 *** COD dissolving ratio was about 25% at 170°*** organic carbon of treated sludge liquor was 1.98 and 2.73 g/L at 150°C and 170°C for 5 min,respectively.A biochemical methane potential(BMP) test of excess sludge and a mixture of primary and excess sludge demonstrated an increase in biogas *** total biogas from microwave treated mixture sludge increased by 12.9% to 20.2% over control after 30 days of *** production was 11.1% to 25.9% higher for excess sludge than for untreated *** VS removal ratios of mixture sludge and excess sludge were 12% and 11% higher,respectively,compared to the untreated sludge.

关键词： biogas recovery microwave heating sludge anaerobic digestion

PERTURBATION SOLUTION OF SECONDARY FLOW OF POWER-LAW FLUID IN HELICAL PIPES WITH CIRCULAR CROSS-SECTION

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Journal of Hydrodynamics 2001年第4期13卷 72-78页

作者： Cui Hai-qing, Wang Ke-liang department of petroleum engineering, Daqing petroleum Institute, Anda 151400, China Wu Fu-bing department of Navy and Ocean engineering, Harbin engineering university, Harbin 150001, China Zheng Xiao-song department of Pet Dept. of petroleum Eng. Daqing Petroleum Inst. Anda 151400 China

In terms of tensor analysis technique, the Navier-Stokes equations in helical coordinate system were derived. A steady incompressible flow of power-law fluid in helical pipes at low Reynolds number was investigated by the perturbation method. A second order solution of secondary flow was worked out. The secondary flow characteristics in helical pipes are analyzed. The effects of the number Dn, curvature and torsion on the secondary flow at different flow parameters were discussed. The results show that the secondary flow pattern changes from a single vortex to two vortices as the number Dn increases at a given curvature and a given torsion. Because of the effect of torsion, the secondary flow pattern changes from two almost symmetrical vortices to a single vortex as the torsion of the helical pipe increases while the Reynolds number and curvature hold constant. The secondary flow pattern cannot be affected by the curvature of the helical pipe at a given Dn number.

关键词： helical pipe secondary flow power-law fluid perturbation method

Mathematic Expression of Kinetic Compensation Effect and Relationship between the Exothermic Decomposition Temperature and Critical Temperature of Thermal Explosion of Eighty-six Energetic Materials

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含能材料 2001年第1期9卷 8-9页

作者： HU Rong zu 1, YANG De suo 2, ZHANG Jiao qiang 3 (1. department of Chemistry,Northwest university, Xi′an 710065, China 2. department of Chemistry and chemical engineering, Baoji College of Arts and Science, Baoji 721007, China 3. department of 西北大学陕西西安 710065 宝鸡文理学院陕西 721007 西北工业大学陕西西安 710072

Two relationships are established using the least squares method,between the kinetic parameters (the apparent activation energy and pre exponential constant),and the exothermic decomposition temperature and ther... 详细信息

关键词： critical temperature of thermal explosion decomposition temperature DSC energetic materials.