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Electronic structure and magnetism of R(Fe,Si)_(12. (R=Y,Nd)

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Science china(Physics,Mechanics & Astronomy) 2006年第2期49卷 195-202页

作者： SUN Guang’ai1, CHEN Bo1, DU Honglin2. FAN Zhijian1, GAO Tao3.& QI Xinhua3.. Institute of Nuclear Physics and Chemistry, {2. Academy of engineering Physics, Mianyang 62.900, {2. 2. Department of physics, {3., Beijing 100871, {2. 3. Institute of Atomic and molecular Physics, Sichuan university, Chengdu 610065, {2. 1. Institute of Nuclear Physics and Chemistry China Academy of Engineering Physics Mianyang 621900 China 2. Department of physics Peking university Beijing 100871 China 3. Institute of Atomic and molecular Physics Sichuan University Chengdu 610065 China

The newly developed full-potential linearized augmented plane wave (LAPW) and local orbitals (lo) based on standard APW methods are briefly introduced, and the structure and magnetic properties of R(Fe, Si)12.compounds (R = Y, Nd) are calculated using the method. The distribution of Si at different sites is analyzed based on total energy of one crystal unit with structure having been optimized. The characters of magnetic mo-ments, total density of states (TDOS) and partial density of states (PDOS) for different crystal sites Si occupies are obtained and analyzed. The results show that the total mag-netic moments of RFe10Si2.(R = Y, Nd) are larger than those of RFe10M2.(M = Ti, V, Cr, Mn, Mo and W) and the hybridization mechanism is seen as follows. Si(8j) reduce the mag-netic moments of Fe at three sites, however, Si(8f) mainly reduce the magnetic moments of Fe(8i) and Fe(8j) atoms. The Curie temperature is markedly enhanced by the introduc-tion of Si atoms according to spin fluctuation of DOS at Fermi level.

关键词： (L)APW+lo method R(Fe Si)12.R = Y Nd) magnetic moment Density of state.

Inhibitory effect of picroside Ⅱ on hepatocyte apoptosis

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Acta Pharmacologica Sinica 2005年第6期26卷 729-736页

作者： Hua GAO, Ya-wei ZHOU~2.college of Chemistry and molecular {2., {3., Beijing 100871, china college of Chemistry and molecular {2. Peking University Beijing China

Aim: To investigate the influence of picroside on hepatocyte apoptosis and its mechanism. Methods: Morphological changes and quantification of apoptotic cells were determined under transmission electron microscopy and flow cytometry respectively. DNA fragmentation was visualized by agarose gel electrophoresis. Semi-quantitative reverse transcription-PCR (RT-PCR) was used to analyze the expression of bcl-2.and bax genes. The content of manganese-superoxide dismutase (SOD) in liver mitochondria was detected by the Marland method. The content of malonic aldehyde (MDA) and the protein level in liver tissue were determined by thiobarbituric acid colorimetry and Lowry method. Results: Picroside decreased the levels of alanine aminotransferase and aspartate aminotransferase in the serum resulting from acute-liver injured mice induced with D-GalN and LPS; it also reduced the content of MDA, and thus, enhanced the activity of SOD. Picroside 0 mg/kg was found to protect hepatocytes against apoptosis in a dose-dependent manner; it up-regulated the expression of bcl-2.genes, thus increased the bcl-2.bax ratio. Conclusion: Picroside 鈪an protect hepatocytes against injury and prevent hepatocytes from apoptosis. It might by upregulating the bcl-2.gene expression and antioxidation.

关键词： picroside Ⅱ hepatocytes apoptosis oxidative stress bcl-2.genes bax genes

Status of study on biological and toxicological effects of nanoscale materials

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Science china Chemistry 2005年第5期48卷 385-394页

作者： WANG Bing1, FENG Weiyue1, ZHAO Yuliang1, XING Gengmei1, CHAI Zhifang1, WANG Haifang2.& JIA Guang3.1. Laboratory for Bio-Environmental Health Sciences of Nanoscale Materials (Nanosafety Lab), Institute of High Energy Physics, Chi-nese Academy of Sciences, Beijing 100049, china 2. {2. of Chemistry and molecular {3., peking university, Beijing 100871, china 3. Department of Occupational and Environmental Health Sciences, School of Public Health, peking university, Beijing 100083. china 1. Laboratory for Bio-Environmental Health Sciences of Nanoscale Materials (Nanosafety Lab) Institute of High Energy Physics Chinese Academy of Sciences 100049 Beijing China 2. college of Chemistry and molecular {2. Peking University 100871 Beijing China 3. Department of Occupational and Environmental Health Sciences School of Public Health Peking University 100083 Beijing China

Because the physical and chemical properties of nanosized materials mostly differ from the existing microsized materials, their potential impacts on human health and the envi-ronment will be topics under the serious discussions in press and in a number of international scientific journals. We analyze and summarize the existing data of the experimental study on the biological activities and adverse effects of nanoscale materials/particles including single wall carbon nanotubes, multi wall carbon nanotubes, titanium oxide and iron powders. Though some biological behaviors of nanoscale materials observed cannot be understood on the basis of the current knowledge, as the existing data are mostly preliminary, it is too early to make some ex-clusive conclusions on biological activities (or the toxicity) of any of nanoscale materials. The experimental techniques, the current topics, and the future research directions for this new re-search field are also discussed.

关键词： nanomaterials, single wall carbon nanotubes, multi wall carbon nanotubes, titanium oxide and iron, biological activity and toxicological effect.

A thin-layer spectroelectrochemical study of 3.3.,5,5'-tetramethylbenzidine at SnO_2.F film optically transparent electrode

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Science china Chemistry 2004年第4期47卷 267-275页

作者： JIAO Kui1, YANG Tao2.& NIU Shuyan1,2.1. college of Chemistry and molecular {2., Qingdao {3. of Science and Technology, Qingdao 2.6042. china 2. college of Chemistry and Chemical {2., Ocean {3. of china, Qingdao 2.6003. china Correspondence should be addressed to Jiao Kui 1. college of Chemistry and molecular {2. Qingdao University of Science and Technology 266042 Qingdao China 2. college of Chemistry and Chemical engineering Ocean University of China 266003 Qingdao China

The electrooxidation of 3.3.,5,5′-tetramethylbenzidine (TMB) is dependent on the pH value of Britton-Robinson (B-R) buffer solution. In this work, the electrooxidation behavior of TMB was investigated with a SnO2.F film optically transparent thin-layer spectroelectrochemical cell. TMB underwent one two-electron electrooxidation process in the pH range from 2.0 to < 4.0, and two successive one-electron electrooxidation processes in the pH range from 4.0 to < 7.0 in the B-R buffer solution. At pH 6.5, the electrooxidative product of TMB generated a subsequent chemical reaction to yield an azo compound. Several spectroelectrochemical techniques, such as thin-layer cyclic voltammetry, thin-layer cyclic voltabsorptometry, thin-layer potential-controlled electrolysis absorptometry, thin-layer single-potential-step chronoabsorptometry, thin-layer dou-ble-potential-step chronoabsorptometry, thin-layer single-potential-step open-circuit relaxation chronoabsorptometry, were applied to this investigation. The formal potential E0’ and the electron transfer number corresponding to the electrooxidation of TMB in B-R buffer solution, and the reaction rate constant of the subsequent chemical reaction were determined.

关键词： 3.3.,5,5′-tetramethylbenzidine tin oxide film optically transparent electrode thin-layer spectroelectro-chemistry electrooxidation

Modeling the intracellular dynamics for Vif-APO mediated HIV-1 virus infection

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Chinese Science Bulletin 2010年第22期55卷 2329-2340页

作者： WANG Yi1,2.& LAI LuHua1,3.1 center for Theoretical Biology, {2., Beijing 100871, china 2.School of Physics, {2., Beijing 100871, china 3.BNLMS, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, college of Chemistry and molecular engineering, {2., Beijing 100871, china center for Theoretical Biology Peking University Beijing 100871 China School of Physics Peking University Beijing 100871 China BNLMS State Key Laboratory for Structural Chemistry of Unstable and Stable Species College of Chemistry and Molecular Engineering Peking University Beijing 100871 China

The viral infectivity factor (Vif) was found to be essential for controlling HIV-1 virus infectivity. It targets cellular antiviral proteins in APOBEC family (APO) to trigger its fast degradation and inhibits APO packaging into nascent virion. In the present study, we propose a mathematical model to quantitatively study the intracellular dynamics of these typical virus-host interactions. Four sets of published experimental data were compared with simulation results to justify the model. Systematic parameter sensitivity and perturbation analysis showed that parameters related to APO are crucial to the infectivity of newly synthesized HIV-1 virus. Interestingly, we discovered that the synthesis rate of the viral structure protein Gag and the required number per nascent virion are optimized to achieve high virion production with minimal level of packaged APO, and large portion of model parameters are beneficial to virus only within a relatively small range. Furthermore, minor variations in several parameters related to viral protein Tat, the activator of viral RNA synthesis, were found to induce switch-like behaviors on both incorporated Vif and APO. These findings may provide new insights for understanding the high mutation rate of HIV-1 virus and its latency, as well as help identify key targets for therapeutic design.

关键词：病毒感染载脂蛋白 HIV 细胞内动力学抗病毒蛋白建模介导

Preparation and Characterization of Chitosan/Carboxymethylated Konjac Glucomannan Blend Films

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Wuhan university Journal of Natural Sciences 2002年第1期7卷 107-112页

作者： Zheng Hua 1 , Du Yu-min 2.1. Department of Chemical engineering, Wuhan university of Technology, Wuhan 4{2.070, Hubei, china 2. {{2. of Chemistry and molecular Sciences, Wuhan university, Wuhan 4{2.072. Hubei, china Wuhan university of Technology Department of Chemical Engineering Wuhan Hubei China (GRID:grid.162110.5) (ISNI:***) Wuhan university College of Chemistry and Molecular Sciences Wuhan Hubei China (GRID:grid.49470.3e) (ISNI:***)

In order to improve the mechanical and water swelling properties of the chitosan (CS) film, a series of transparent films were prepared by blending 2.(weight) chitosan acetic acid solution with 1.5%(weight) carboxymethylated konjac glucomannan (CMKGM) aqueous solution according to predetermined ratio and drying at 3.°C. The morphological structure, miscibility, thermal stability, mechanical properies, and swelling capacity of the blend films were studied by infrared (IR), X-ray diffraction (XRD), differential thermal analysis (DTA), scanning electron micrograph (SEM), and measurements of the mechanical properties and swelling properties. The results demonstrated that there was strong interaction and good miscibility between CS and CMKGM resulted from intermolecular hydrogen bonding and electrostatic force. The mechanical properties in dry state and wet state, thermostability, and water swelling properties of the blend films were obviously improved. The best values of the tensile strength in the dry and wet state achieved 89 MPa and 49 MPa, respectively, when the CMKGM content was 3.%(weight). The CS/ CMKGM blend films provided promising biomedical applications.

关键词： Key words chitosan carboxymethylated konjac glucomannan blend films structure characterization

SrGa_2._4∶Ce blue TFEL in new structure

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Chinese Science Bulletin 1998年第7期43卷 603-605页

作者： XU Chunxiang+1, LOU Zhidong+2. XU Zheng+3.and XU Xurong+3.. National Laboratory of {2. and Bio{2. Electronics, Southeast university, Nanjing 2.0096, {3. 2. Department of Applied Physics, Tianjin university, Tianjin 3.003., {3. 3. Institu National Laboratory of molecular and Biomolecular Electronics Southeast University Nanjina China Department of Applied Physics Tianjin University Tianjin China Institute of Photoelectronic Technology Northern Jiaotong University Beijing China

SrGa-2.-4∶Ce blue TFEL device with a novel structure was prepared by electron beam evaporation. The dielectric constant of insulator layer in this structure is far less than that in the conventional structure, so the hot-electrons can be accelerated in SiO-2.layers. The stable TFEL with good chromaticity was achieved and the basic characteristics were investigated.

关键词： SrGa-2.-4∶Ce bule TFEL low dielectric constant insulator layer.

Utilization of a spiropyran derivative in a polymeric film optode for selective fluorescent sensing of zinc ion

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Science china Chemistry 2006年第3期49卷 246-255页

作者： ZHANG Ying1, SHAO Na1, YANG Ronghua1, LI Ke’an1, LIU Feng1, CHAN Winghong2.& MO Tian2.1. college of Chemistry and molecular {2., {3., Beijing 100871, china 2. Department of Chemistry, Hong Kong Baptist university, Hong Kong, china 1. college of Chemistry and molecular {2. Peking University Beijing 100871 China 2. Department of Chemistry Hong Kong Baptist University Hong Kong China

A new spiropyran derivative was synthesized and first utilized in a polymericfilm-based optical sensor for zinc ion. Spiropyrans, combining the characteristics of metal bindingand signal transduction, show potential function in the design of optical chemical sensors(optodes) toward metal ions. When embedded in a plasticized poly (vinyl chloride) (PVC) membrane,the newly synthesized spiropyran derivative 1 exhibits obvious fluorescence enhancement at 63. nm inthe presence of zinc ion in aqueous solution. With the optimum condition described, the optodemembrane responds to zinc ion over a dynamic range of 4.94x10^(-7) to 4.15x10^(-4)mol·L^(-1), witha detection limit of 1.51x10^(-7) mol·L^(-1). The membrane not only displays excellentphotostability, reproducibility and reversibility, but also exhibits high selectivity toward zincion over transition metal ions including Hg^(2.), Cd^(2.), Pb^(2.), Cu^(2.), Fe^(3.) and commoncationic ions presented in the physiological fluids.

关键词： spiropyran, sensor, PVC membrane, zinc ion, fluorescent spectroscopy.

Studies on the analytical potential energy function of diatomic molecular ion XY^+ using variational method

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Science china(Physics,Mechanics & Astronomy) 2004年第2期47卷 154-164页

作者： LIU Guoyue1,3. SUN Weiguo1,2.& FENG Hao1 1. Institute of Physics, Sichuan university, Chengdu 610065, {2. 2. college of Chemical {3., Sichuan university, Chengdu 610065, {2. 3. Mianyang Teacher抯 college, Mianyang 62.000, {2. Correspondence should be addressed to Sun Weiguo (e-mail: weiguosun@*** or guoyueliu@ ***) 1. Institute of Physics Sichuan University 610065 Chengdu China 2. Mianyang Teacher's college 621000 Mianyang China 3. college of Chemical {2. Sichuan University 610065 Chengdu China

A new analytical potential energy function for diatomic molecular ion XY+ is proposed based on the energy consistent method (ECM). The Coulomb potential included in the new ionic potential contains multipole corrections, converges quickly and is variationally, changeable. The new potential and the ECM are applied to variationally studying the potential energies of eight electronic states of several diatomic molecular ions: the A2. state of CO+, the X2. g + state of Li 2.+ , the X2. g + state of He 2.+ , the {2.u state of Na 2.+ , the A2.u state of N 2.+ , the X1∑+ state of KrH+, the X2.+ state of SiO+ and the A2. state of SO+ ion. The present results agree excellently with the experiment-based Rydberg-Klein-Rees (RKR) potentials, and are superior to the commonly used Huxley-Murrell-Sorbie (HMS) analytical potentials, and are better in some cases than some quantum mechanicalab initio potentials in the ionic asymptotic and dissociation regions.

关键词： potential energy, diatomic ion, electronic state, variational method.