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南京医科大学学报（自然科学版） 2007年第10期27卷 1142-1142页

作者： Jia, y. hikim, A.P.S. lue,y.h. Swerdloff, R.S. Vera,y. Zhang,X. S. hu, Z. y. Li, y. C. Liu, y. X. Wang, C Univ Calif Los Angeles Med Ctr David Geffen Sch Med Div Endocrinol Torrance CA 90509 USA. Univ Calif Los Angeles Med Ctr David Geffen Sch Med Dept Med Torrance CA 90509 USA. Los Angeles Biomed Res Inst Torrance CA 90509 USA. Chinese Acad Sci Inst Zool State Key Lab Reprod Biol Beijing 100080 Peoples R China. Nanjing Med Univ Affiliated Hosp 1 Dept Endocrinol Nanjing 210029 Peoples R China

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

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Journal of Natural Gas Chemistry 2007年第1期16卷 70-77页

作者： Renqing lue hejin Tangbo Zuogang Cao College of Chemistry and Chemical Engineering China University of Petroleum （East China） Dongying 257061 Shandong China College of Chemistry and Chemical Engineering Shanghai University of Engineering Science Shanghai 201620 China

The hartree-Fock method has been employed to investigate the electronic structures of EMIM^＋（1-ethyl-3-methyl-imidazolium^＋）, CuCl2^-, Cu2Cl3^-, CuCl3^2-, EMIM＋^-CuCl2^-, EMIM^＋-Cu2Cl3^-, and EMIM^＋-CuCl3^2- pairs. Full optimization and frequency analyses of EMIM^＋, CuCl2^-, Cu2Cl3^-, CuC13^-, eight initial EMIM^＋-CuCl2^-, six EMIM^＋-Cu2Cl3^-, and four EMIM^＋-CuCl3^2- geometries have been carried out using Gaussian-94 soft-package at 6-31＋G（d,p） basis set level for hydrogen, carbon, nitrogen, chlorine atoms and hay-Wadt effective core potential for copper atom. The electronic structures of lowest energy of EMIM^＋-CuCl2^-, EMIM＋-Cu2Cl3^-, EMIM^＋-CuCl3^2-, single EMIM^＋, CuCl2^-, Cu2Cl3^-, and CuCl3^2- have been comparatively studied. The calculated results showed that EMIM^＋-CuCl2^- pair conformer of lowest energy was five ring parallel to Cl-Cu-Cl with 3.2A distance, EMIM^＋-CuCl3^2- pair conformer of lowest energy was five ring parallel to CuCl3^2-plane with 3.4A distance, and the optimized EMIM^＋-Cu2Cl3^- pair conformer of lowest energy was five ring perpendicular to Cl-Cu-Cl-Cu-Cl plane with 3.0A distance between the terminal Cl atoms and the 5-ring of EMIM^＋. The cohesion between cations and anions is brought about by C-h. C1 hydrogen bonds that are reinforced by charge assistance. The frequency analyses suggested that all stationary points are minimum because of no appearing of imaginary frequency. The assigned frequencies were in agreement with the experimental report. The low energy of interaction because of the bulkyasymmetry of EMIM＋ and the charge dispersion of cation and anion leads to the low melting point of the ionic liquids, EMIM^＋-CuCl2^-, EMIM^＋-Cu2Cl3^-, and EMIM^＋-CuCl3^2-. The interaction energy of EMIM^＋-CuCl2^-, EMIM^＋-Cu2Cl3^-, and EMIM^＋-CuCl3^2- is 309.0 kJ/mol, 316.8 kJ/mol, and 320.2 kJ/mol, respectively. The relationship of interaction energy via distance between cations and anions was also investigated by single point energy scan.

关键词： ionic liquid hartree-Fock 1-ethyl-3-methyl-imidazolium chlorocuprate (I)

The Density Functional Study of Thiophene Adsorption on Zeolite Clusters

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China Petroleum Processing & Petrochemical Technology 2007年第1期9卷 47-52页

作者： lue Renqing Cao Zuogang Shen Guoping College of Chemistry and Chemical Engineering China University of Petroleum （East China） Dongying 257061

The density functional theory and the cluster model methods have been employed to investigate the interactions between thiophene and the hZSM-5 zeolites. The molecular complexes formed by the adsorption of thiophene on silanol h3SiOh with two coordination forms, and the model Brrnsted acid sites of zeolite cluster h3Si（Oh）AI（Oh）2Sih3 upon the interaction with thiophene have been comparatively studied. Full optimization and frequency analysis of all cluster models have been carried out using the B3LyP hybrid method at 6-31G basis level for hydrogen atoms and 6-31＋G（d） basis set level for silicon, aluminum, oxygen, carbon, and sulfur atoms. The calculated results showed that the nature of interactions leading to the formation of the zeolite cluster-thiophene and silanol-thiophene complexes was associated with the van der Waals force confirmed by a slight change of geometric structures and properties. Thiophene is adsorbed on bridging hydroxyl group prior to silanol Oh group judging from the magnitude of adsorption heat. The cluster model calculation reproducing the experimental prediction to form the experimental adsorption spectra of thiophene in hZSM-5 zeolite has illustrated the validity of the proposed adsorption models.

关键词： density functional theory thiophene ZSM-5 zeolite model cluster

Copolymerization of Ethylene with Dicyclopentadiene Using a Constrained Geometry Cyclopentadienyl-phenoxytitanium Catalyst

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Chemical Research in Chinese Universities 2007年第1期23卷 31-34页

作者： lue Chun-sheng ZhANG yue-tao MU ying Key Laboratory for Supramolecular Structure and Materials of Ministry of Education School of Chemistry Jilin University 130012 P. R. China Department of Chemical Engineering Daqing Petroleum Institute Daqing 161310 P. R. China

The copolymerization of ethylene with dieyclopentadiene （DCP） in the presence of a constrained geometry tetramethylcyclopentadi-enyl-phenoxytitanium catalyst [ 2,4-＇ Bu2-6-（ 2,3,4,5-Me4 -Cp ） -PhO ] TICl2, combined with AI（ iBu）3/Ph3C^＋ B（ CsF5 ）4^- cocatalyst system was studied. The copolymers that were formed were characterized by ＇ h and ,3 C NMR, differential scanning calorimetry （ DSC）, SEM, and X-ray diffraction （XRD） analyses. The re- suits of the analysis indicate that the copolymers of ethylene with dicyclopentadiene are amorphous and display two or more melting temperatures in their DSC diagrams. Moreover, the morphologies of the copolymers are quite different from that of polyethylenes.

关键词： Ethylene polymerization Dicyclopentadiene Copolymers Metalloeene Polyethylene

Total DNA of Glycyrrhiza uralensis transformed into hansenula anomala by ion implantation:Preparing Glycyrrhizic acid in recombined yeasts

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Nuclear Science and Techniques 2010年第6期21卷 347-351页

作者： Jin Xiang lue Jie Ma yuan Mao Peihong Xinjiang Univ Coll Phys & Technol Ctr Ion Beam Biotechnol Urumqi 830008 Peoples R China Xinjiang Univ Coll Resource & Environm Sci Urumqi 830046 Peoples R China Nanjing Univ Technol Coll Life Sci & Pharm Nanjing 210009 Peoples R China

Glycyrrhizic acid(GA) in Glycyrrhiza uralensis(***) is physiologically *** this study,the total DNA of wild *** was randomly transformed into hansenula anomala by implantation of low-energy Ar^+ and N^+,to produce five recombinant yeast strains relating to biological synthesis of the GA or Glycyrrhetinic acid (GAs).After culturing in liquid medium for 96 h,the resultant GA,18α-GAs and 18β-Gas were determined by reversed-phase high performance liquid chromatography(RP-hPLC),and the corresponding concentrations were 114.49,0.56,and 0.81 mg·L^(-1).After one hundred primers were analyzed with random amplified polymorphic DNA (RAPD),the seven different DNA fragments were produced by the N7059 strain of recombined yeasts,and,the polymerase chain reaction(PCR) verified that one of them came from the genome of ***,indicating a successful transfer of genetic information by ion implantation.

关键词：异常汉逊酵母 DNA转化重组酵母离子注入甘草酸乌拉尔甘草随机扩增多态性DNA 反相高效液相色谱法

A Correlation Potential Method for Electron Scattering Total Cross Section Calculations on Several Diatomic and Polyatomic Molecules over Energy Range 10～5000eV

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Communications in Theoretical Physics 2005年第2期43卷 309-314页

作者： LIUyu-Fang ShIDe-heng SUNJin-Feng ZhUZun-lue yANGXiang-Dong DepartmentofPhysics HenanNormalUniversityXinxiang453007China DepartmentofPhysics HenanNormalUniversityXinxiang453007China／／InstituteofAtomicandMolecularPhysicsSichuanUniversityChengdu610065China InstituteofAtomicandMolecularPhysics SichuanUniversityChengdu610065China

A complex optical model potential correlated by the concept of bonded atom, which considers the overlapping effect of electron clouds between two atoms in a molecule, is firstly employed to calculate the total cross sections for electron scattering on several molecules (Nh3, h2O, Ch4, CO, N2, O2, and C2h4) over the energy range 10 ～ 5000 eV using the additivity rule model at hartree-Fock level. The difference between the bonded atom and the free one in states is that the overlapping effect of electron clouds of bonded atoms in a molecule is considered. The quantitative total cross sections are compared with the experimental data and with the other calculations wherever available and good agreement is obtained over the energy range 10 ～ 5000 eV. It is shown that the correlated calculations are much closer to the available experimental data than the uncorrelated ones at lower energies, especially below 500 eV. Therefore,considering the overlapping effect of electron clouds in the complex optical model potential could be helpful for the better accuracy of the total cross section calculations of electron scattering from molecules.

关键词： total cross section additivity rule atomic and molecular collision

Density functional theory study on the insertion reaction mechanism of dibromocarbene with formaldehyde

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Chinese Science Bulletin 2007年第15期52卷 2035-2041页

作者： LI ZhiFeng lue LingLing KANG JingWan LU XiaoQuan College of Life Science and Chemistry Tianshui Normal University Tianshui 741001 China Gansu Key Laboratory of Polymer Materials College of Chemistry and Chemical Engineering Northwest Normal University Lanzhou 730070 China

The insertion reaction mechanism of CBr2 with Ch3Ch2O has been studied by using the B3LyP/6-311G(d) and CCSD(T)/6-311G(d) at single point. The geometries of reactions,transition state and products were completely optimized. All the transition state is verified by the vibrational analysis and the internal re-action coordinate (IRC) calculations. The results show that reaction (1) is the dominant reaction path,which proceeds via two steps: i) two reactants form an intermediate (IM1),which is an exothermal re-action of 8.62 kJ·mol?1 without energy barrier; ii) P1 is obtained via the TS1 and the h-shift,in which the energy barrier is 44.53 kJ·mol?1. The statistical thermodynamics and Eyring transition state theory with Wigner correction are used to study the thermodynamic and kinetic characters of this reaction in temperature range from 100 to 2200 K. The results show that the appropriate reaction temperature ranges from 200 to 1900 K at 1.0 atm,in which the reaction has a bigger spontaneity capability,equi-librium constant (K) and higher rate constant (k).

关键词：密度函数甲醛插入反作用热力学

Augmented regeneration of partial liver allograft induced by nuclear factor-kB decoy oligodeoxynucleotides-modified dendritic cells

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World Journal of Gastroenterology 2004年第4期10卷 573-578页

作者： Ming-QingXu yu-PingSuo Jian-PingGong Ming-ManZhang lue-Nanyan DepartmentofGeneralSurgery WestChinaHospitalSichuanUniversityChengdu610041SichuanProvinceChina WestChinaSecondUniversityhospital SichuanUniversityChengdu610041SichuanProvinceChina

AIM:To investigate the effect of NF-κB decoy oligodeoxynuleotides (ODNs) - modified dendritic cells (DCs) on regeneration of partial liver ***:Bone marrow (BM)- derived DCs from SD rats were propagated in the presence of GM-CSF or GM-CSF+IL-4 to obtain immature DCs or mature DCs, respectively. GMCSF-propagated DCs were treated with double-strand NF-κB decoy ODNs containing two NF-κB binding sites or scrambled ODNs. Allogeneic (SD rat to LEW rat) 50% partial liver transplantation was performed. Normal saline (group A),GM-CSF-propagated DCs (group B), GM-CSF+IL-4-propagated DCs (group C), and GM-CSF+NF-κB decoy ODNs(group D) or scrambled ODNs -propagated DCs (group E) were injected intravenously into recipient LEW rats 7 days prior to liver transplantation and immediately after *** synthesis (BrdU labeling) and apoptosis of hepatocytes were detected with immunostaining and TUNEL staining postoperative 24h, 48h, 72h and 84h,respectively. Liver graft-resident NK cell activity, hepatic IFN-γ mRNA expression and recipient serum IFN-γ level at the time of the maximal liver allograft regeneration were measured with ^51Cr release assay, semiquantitative RT-PCR and ELISA, ***: Regeneration of liver allograft was markedly promoted by NF-κB decoy ODNs-modified immature DCs but was significantly suppressed by mature DCs, the DNA synthesis of hepatocytes peaked at postoperative 72h in group A, group B and group E rats, whereas the DNA synthesis of hepatocytes peaked at postoperative 84h in group C rats and 48h in group D rats, respectively. The maximal BrdU labeling index of hepatocytes in group D rats was significantly.h.gher than that in the other groups ***-κB decoy ODNs-modified immature DCs markedly suppressed but mature DCs markedly promoted apoptosis of hepatocytes, liver-resident NK cell activity, hepatic IFN-γ mRNA expression and recipient serum IFN-γ *** the time of the maximal regeneration of liver allograft,

关键词：同种异体肝移植术核因子-κB 树突状细胞 NK细胞细胞免疫功能排斥反应

Optical spectroscopy study of charge density wave order in Sr3Rh4Sn13 and(Sr0.5Ca0.5)3Rh4Sn13

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Science China(Physics,Mechanics & Astronomy) 2017年第4期60卷 51-56页

作者： W.J.Ban h.E Wang C.W.Tseng C.N.Kuo C.S.lue N.L.Wang Institute of Physics Chinese Academy of SciencesBeijing 100190China Department of Physics Cheng Kung UniversityTainan 70101China International Center for Quantum Materials School of PhysicsPeking UniversityBeijing 100871China Collaborative Innovation Center of Quantum Matter Beijing 100871China

We perform optical spectroscopy measurement on single-crystal samples of Sr3Rh4Sn13 and （Sr0.5Ca0.5）3Rh4Sn13. Formation of CDW energy gap was clearly observed for both single-crystal samples when they undergo the phase transitions. The existence of residual Drude components in σ1（ω） below Tcow indicates that the Fermi surface is only partially gapped in the CDW state. The obtained value of 2A/kBTcow is roughly 13 for both Sr3Rh4Sn13 and （Sr0.5Ca0.5）3Rh4Sn13 compounds, which is considerably larger than the mean-field value based on the weak-coupling BCS theory. The measurements provide optical evidence for the strong coupling characteristics of the CDW phase transition.

关键词： charge density wave optical spectroscopy intermetallic compounds

Alterations of intestinal immune function and regulatory effects of L-arginine in experimental severe acute pancreatitis rats

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World Journal of Gastroenterology 2005年第39期11卷 6216-6218页

作者： Shi-Feng Qiao Tian-Jing lue Jia-Bang Sun Fei Li Department of General Surgery Beijing Shijitan Hospital Beijing 100038 China Department of Immunology Institute of Urology Peking University Beijing 100034 China Department of General Surgery Xuanwu Hospital of Capital University of Medical Sciences Beijing 100053 China

AIM： To discuss the changes of intestinal mucosal immune function in rats with experimental severe acute pancreatitis （SAP） and the regulatory effect of L-arginine. METhODS： Male adult Wistar rats were randomly divided into pancreatitis group, sham-operation group, and L-arginine treatment group. Animals were killed at 24, 48, and 72 h after SAP models were developed and specimens were harvested. Endotoxin concentration in portal vein was determined by limulus endotoxin analysis kit. CD3＋, CD4＋, CD8＋ T lymphoo/tes in intestinal mucosal lamina propria were examined by immunohistochemistry. Secretory immunoglobulin A （SIgA） in cecum feces was examined by radioimmunoassay. RESULTS： Compared to the control group, plasma endotoxin concentration in the portal vein increased, percentage of CD3＋ and CD4＋ T lymphocyte subsets in the end of intestinal mucosal lamina propria reduced significantly, CD4＋/CD8＋ ratio decreased, and SIgA concentrations in cecum feces reduced at 24, 48, and 72 h after SAP developed. Compared to SAP group, the L-arginine treatment group had a lower level of plasma endotoxin concentration in the portal vein, a higher CD3＋ and CD4＋ T lymphocyte percentage in the end of intestinal mucosal lamina propria, an increased ratio of CD4＋/CD8＋ and a higher SIgA concentration in cecum feces. CONCLUSION： Intestinal immune suppression occurs in the early stage of SAP rats, which may be the main reason for bacterial and endotoxin translocation. L-arginine can improve the intestinal immunity and reduce bacterial and endotoxin translocation in SAP rats.

关键词： Acute pancreatitis Immunity Intestinal mucosa L-arginine