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Density functional theory study on the structural and electronic properties of Ag-adsorbed (MgO)_n clusters

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science china(Physics,Mechanics & Astronomy) 2009年第5期52卷 734-741页

作者： GE GuiXian1, JING Qun1 & LUO YouHua2.3 1 Key Laboratory of Ecophysics and Department of Physics, Normal college, Shihezi university, Shihezi 832.03,{2. 2.School of science, East{2. university of science and technology, Shanghai 2.02.7,{2. 3 Institute for Theoretical Physics, Henan university, Kaifeng 475004,{2. Key Laboratory of Ecophysics and Department of Physics Normal College Shihezi University Shihezi 832003 China School of science East China University of Science and Technology Shanghai 200237 China Institute for Theoretical Physics Henan University Kaifeng 475004 China

Equilibrium geometries, charge distributions, stabilities and electronic properties of the Ag-adsorbed (MgO)n (n = 1-8) clusters have been investigated by density functional theory (DFT) with generalized gradient approximation (GGA) for exchange-correlation functional. The results show that hollow site is energetically preferred for n≥4, and the incoming Ag atoms tend to cluster on the existing Ag cluster. The Mulliken populations indicate that the interaction between the Ag atom and Magnesia clusters is mainly induced by a weak atomic polarization. The adsorbed Ag atom only causes charge redistributions of the atoms near itself. The effect of the adsorbed Ag atom on the bonding natures and structural features of Magnesia clusters is minor. Furthermore, the investigations on the first energy difference, fragmentation energies and electron affinities show that the Ag(MgO)4 and Ag(MgO)6 are the most stable among studied clusters.

关键词： Ag (MgO)_n clusters geometries electronic properties

Thermal-stress Simulation of Direct-chill Casting of AZ31 Magnesium Alloy Billets

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Journal of Wuhan university of technology(Materials {2.) 2009年第3期24卷 376-382页

作者：胡红军 college of Materials science and Engineering Chongqing University National Engineering Research Center for Magnesium Alloys Chongqing University college of Material science and Engineering Chongqing University of Technology

Two-dimensional （2.） transient coupled finite element model was developed to compute the temperature and stress field in cast billets, so as to predict the defects of the I-type billets made from AZ31 magnesium alloy and find the causes and solutions for surface cracks and shrinkages during direct-chill （DC） casting process. Method of equivalent specific heat was used in the heat conduction equation. The boundary and initial conditions used for primary and secondary cooling were elucidated on the basis of the heat transfer during the solidification of the billet. The temperature and the thermal-stress fields were simulated with the thermal-structural coupled module of ANSYS software. The influences of casting parameters on the distributions of temperature and stress were studied, which helped optimize the parameters （at pouring temperature of 680 ℃, casting speed of 2.min/s, heat-transfer coefficient of the second cooling equals to 5 000 W/m^2.℃^-1）. The simulation results of thermal stress and strain fields reveal the formation mechanism of some casting defects, which is favourable for optimizing the casting parameters and obtain high quality billets. Some measures of controlling processes were taken to prevent the defects for direct-chill casting billets.

关键词： magnesium alloy direct-chill casting temperature and stress fields numerical simulation solidification model

Constraints of authigenic carbonates on trace elements (Sr,Mg) of lacustrine ostracod shells in paleoenviron-ment reconstruction and its mechanism

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science china Earth sciences 2008年第5期51卷 654-664页

作者： HU Guang1,2. JIN ZhangDong1 & ZHANG Fei3 1 State Key Laboratory of Loess and Quaternary Geology, Institute of Earth Environment, Chinese Academy of sciences, Xi’an 710075, china 2.Graduate {2. of the Chinese Academy of sciences, Beijing 100049, china 3 college of Resources and Environmental science, Nanjing agricultural {2., Nanjing 2.0095, china State Key Laboratory of Loess and Quaternary Geology Institute of Earth Environment Chinese Academy of Sciences Xi’an 710075 China Graduate university of the Chinese Academy of sciences Beijing 100049 China college of Resources and Env

Molar ratios of Mg/Ca and Sr/Ca were measured in two species of ostracod shells preserved in the upper core (15–55 m) of the Hequing Basin in Yunnan Province, southwest china. By correlating the molar ratios between Mg/Ca and Sr/Ca and comparing them with Sr concentrations of the sediments, we suggested that: (1) the molar Mg/Ca and Sr/Ca ratio variations in respective ostracod primo reflected the changes in its ambient water composition and ecology; (2. the molar Sr/Ca ratios responded better to the salinity change linearly than Mg/Ca without aragonite precipitation in the system, and otherwise there was no linear relation between them; and (3) the molar Sr/Ca ratios were mainly controlled by salinity and authigenic carbonate precipitation, whereas the molar Mg/Ca ratios were related to both salinity and temperature. In fact, the rate of ostracod growth owing to temperature controls the fluctuation of Mg/Ca in shells. Here, more attentions should be paid to the constraint of authigenic mineral precipitation processes on the trace elements in ostracod shells and to the correlation between these trace elements in biogenic carbonates and compositions of the sediments in systems and in future in vitro experiments.

关键词： ostracod shell molar Sr/Ca ratio molar Mg/Ca ratio environmental response Heqing Basin

Lie comodules and the constructions of Lie bialgebras

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science china Mathematics 2008年第6期51卷 1017-1026页

作者： ZHANG LiangYun college of science,Nanjing {2. university,Nanjing 2.0095,china college of science Nanjing Agricultural University Nanjing 210095 China

In this paper,we first give a direct sum decomposition of Lie comodules,and then accord- ing to the Lie comodule theory,construct some(triangular)Lie bialgebras through Lie coalgebras.

关键词： Lie coalgebras Lie comodules Lie bialgebras triangular Lie bialgebras 16W30

PEGylated PLGA Nanoparticles as Tumor Ecrosis Factor-α Receptor Blocking Peptide Carriers:Preparation,Characterization and Release in vitro

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Journal of Wuhan university of technology(Materials {2.) 2007年第1期22卷 112-116页

作者：刘卫杨祥良 college of Life science and {2. Huazhong University of Science and Technology

To assess the merits of PEGylated poly （lactic-co-glycolic acid）（PEG-PLGA） nanoparticles as drug carriers for tumor necrosis factor-α receptor blocking peptide （TNFR-BP）, PEG-PLGA copolymer, which could be used to prepare the stealth nanoparticles, was synthesized with methoxypolyethyleneglycol, DL-lactide and glycolide. The structure of PEG-PLGA was confirmed with ^1H-NMR and FT-IR spectroscopy, and the molecular weight （MW） was determined by gel permeation chromatography. Fluorescent FITC-TNFR- BP was chosen as model protein and encapsulated within PEG-PLGA nanoparticles using the double emulsion method. Atomic force microscopy and photon correlation spectroscopy were employed to characterize the stealth nanoparticles fabricated for morphology, size with polydispersity index and zeta potential. Encapsulation efficiency （EE） and the release of FITC-TNFR-BP in nanopartieles in vitro were measured by the fluorescence measurement. The stealth nanoparticles were found to have the mean diameter less than 2.0 nm and zeta potential less than -2. mV. In all nanoparticle formulations, more than 45% of EE were obtained. FITC-TNFR-BP release from the PEG-PLGA nanoparticles exhibited a biphasic pattern, initial burst release and consequently sustained release. The experimental results show that PEG-PLGA nanoparticles possess the potential to develop as drug carriers for controlled release applications of TNFR-BP.

关键词： tumor necrosis factor-α receptor blocking peptide PEG-PLGA stealth nanoparticles ring-opening polymerization controlled and sustained drug release

A new DNA algorithm to solve graph coloring problem

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Progress in Natural science:Materials International 2007年第6期17卷 733-738页

作者： Jiang Xingpeng1, Li Yin2. Meng Ya3 and Meng Dazhi2.1. National Laboratory of Pattern Recognition,Institute of Automation, Chinese Academy of sciences, Beijing 100080, china 2. {2. of Applied sciences, Beijing university of technology, Beijing 10002., china 3. School of science, Beijing Institute of technology, Beijing 100081, china) National Laboratory of Pattern Recognition Institute of Automation Chinese Academy of Sciences Beijing 100080 China college of Applied sciences Beijing University of Technology Beijing 100022 China School of science Beijing Institute of Technology Beijing 100081 China

Using a small quantity of DNA molecules and little experimental time to solve complex problems successfully is a goal of DNA computing. Some NP-hard problems have been solved by DNA computing with lower time complexity than conventional computing. However, this advantage often brings higher space complexity and needs a large number of DNA encoding molecules. One example is graph coloring problem. Current DNA algorithms need exponentially increasing DNA encoding strands with the growing of problem size. Here we propose a new DNA algorithm of graph coloring problem based on the proof of four-color theorem. This algorithm has good properties of needing a relatively small number of operations in polynomial time and needing a small number of DNA encoding molecules (we need only 6R DNA encoding molecules if the number of regions in a graph is R).

关键词： DNA computing NP-hard problem graph coloring problem.

Hydrogen metabolic pathways of Rhodospirillum rubrum under artificial illumination

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Chinese science Bulletin 2010年第1期55卷 32-37页

作者： ZHU RuiYan1,2.3 & LI JiLun1 1 college of Biological sciences, State Key Laboratory for Agrobio{2., china agricultural university, Beijing 100193, china 2.college of Environmental and Chemical Engineering, Yanshan university, Qinhuangdao 066004, china 3 Engineering Research Center for Bioenergy of Hebei Province, Qinhuangdao 066004, china college of Biological sciences State Key Laboratory for Agrobiotechnology China Agricultural University Beijing 100193 China college of Environmental and Chemical Engineering Yanshan University Qinhuangdao 066004 China Engineering Research Center for Bioenergy of Hebei Province Qinhuangdao 066004 China

Multiple enzymes involved in hydrogen metabolism have been detected in photosynthetic bacterium Rhodospirillum rubrum un-der various growth conditions. To investigate hydrogen metabolic pathways and the contribution of each pathway to hydrogen photoproduction in R. rubrum under the artificial illumination condition, three mutants were constructed, including nifHanfDG double mutant lacking both Fe-nitrogenase and Mo-nitrogenase, anfDG mutant lacking Fe-nitrogenase and nifHhupL double mu-tant (uptake hydrogenase deficient mutant). Comparison of the hydrogen production of these 3 mutants with R. rubrum wild type and the uptake hydrogenase deficient mutant showed that there was a third pathway involved in hydrogen production besides Mo-nitrogenase and Fe-nitrogenase, which mainly contributed to hydrogen evolution. Only a small portion of hydrogen was gen-erated by the third pathway. The hydrogen produced by Mo-nitrogenase, Fe-nitrogenase and the third pathway was about 93.5%, 4.9% and 1.5%, respectively, while the hydrogen consumed by uptake hydrogenase was about 13.3%. The investigation of the formate-linked hydrogenase activity indicated that the third pathway for hydrogen production was not mediated by the for-mate-linked hydrogenase, but probably by some unknown enzyme.

关键词：氢代谢人工照明代谢途径红螺菌固氮酶脱氢酶突变体体吸收

Thermal stability conditions of a weakly interacting Fermi gas in a weak magnetic field

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Progress in Natural science:Materials International 2009年第1期19卷 121-124页

作者： Fudian Mena,Hui Liub,Houyu Zhua a college of Physics science and {2.,china university of Petroleum(East china),Dongying 2.7061,china b college of science,Anhui science and {2. university,Fengyang 2.3100,china [a]college of Physics science and {2. China University of Petroleum (East China) Dongying 257061 China [b]College of Science Anhui Science and Technology University Fengyang 233100 China

On the basis of the results derived from pseudopotential method and ensemble theory,thermal stability of a weakly interacting Fermi gas in a weak magnetic field is studied by using analytical method of *** exact analytical expressions of stability conditions at different temperatures are given,and the effects of interactions as well as magnetic field on the stability of the system are *** is shown that there is an upperlimit magnetic field for the stability of the system at low temperatures,and there is an attractive dividing value at high *** attractive interaction is lower than the critical value,the stability of the system has no request for magnetic field,but if attractive interaction is higher than the dividing value,a lower-limit magnetic field exists for the stability of the system.

关键词： Fermi gas Interaction Heat capacity Stability

Integrating MODFLOW and GIS technologies for assessing impacts of irrigation management and groundwater use in the Hetao Irrigation District,Yellow River basin

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science china(Technological sciences) 2009年第11期52卷 3257-3263页

作者： XU Xu1,2. HUANG GuanHua1,2.& QU ZhongYi3 1 Center for Agriculture Water Research, china agricultural university, Beijing 100083, china 2.Chinese-Israeli International Center for Research and Training in Agriculture, china agricultural university, Beijing 100083, china 3 Water Conservancy and Civil Engineering college, Inner Mongolia agricultural university, Hohhot 010018, china 1. Center for Agriculture Water Research China Agricultural University Beijing 100083 China 2. Chinese-Israeli International Center for Research and Training in Agriculture China Agricultural University Beijing 100083 China 3. Water Conservancy and Civil Engineering college Inner Mongolia Agricultural University Hohhot 010018 China

Due to severe water scarcity, water resources used in agricultural sector have been reduced markedly in Hetao irrigation district. Application of water-saving practices (WSPs) is required for the sustainable agricultural development. The human activities including WSPs and increase of groundwater abstraction can lower down the groundwater table, which is helpful to the salinity control. Meanwhile, an excessively large groundwater table depth may result in negative impact on crop growth and fragile ecological environment. In this paper, the Jiefangzha irrigation system in Hetao irrigation district was selected as a typical area, a groundwater flow model based on ArcInfo Geographic Information System (GIS) was developed and implemented to quantify the effect of human activities on the groundwater system in this area. The preand post-processing of model data was performed efficiently by using the available GIS tools. The time-variant data in boundary conditions was further edited in Microsoft Excel with programs of Visual Basic for Application (VBA). The model was calibrated and validated with independent data sets. Application of the model indicated that it can well describe the effect of human activities on groundwater dynamics in Jiefangzha irrigation system.

关键词： groundwater flow modeling MODFLOW GIS water-saving practices irrigation district