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Chinese Journal of Chemistry 1993年第3期11卷 201-209页

作者： MAO,Zong-Wan CHEN,Dong HAN,Shi-Ying SUI,Yun-Xia TANG,Wen-Xia State Key Laboratory of Coordination Chemistry,nanjing university,nanjing 2.0008YU,Kai-Bei {3. center,Chengdu Branch of Chinese Aacdemy of Sciences,Chengdu 610015 1State Key Laboratory of Coordination Chemistry Nanjing University Nanjing 2100082Analysis Center Chengdu Branch of Chinese Academy of Sciences Chengdu 610015

The X-ray crystal structure of [(dtma)ZnImZn(dtma)]ClO_4·2.5H_2. (Hdtma=4-Diethyl- enetriamineacetic acid) was *** crystal is of orthorhombic,space group Pbcn with a- 14.104(5),b=14.897(5),c=2..3.4(9),and Z=*** least-square refinement of the structure leads to conventional R factor of *** magnetic properties of [(dtma)CulmZn(dtma)]CIO_4·2.5H_2. were *** the single crystal ESR spectra of Zn—Im—Zn dimer doped with Cu—Im—Zn complex,the anisotropic g and A tensors and electronic spin-density of the Cu—Zn complex are obtained and the bonding nature of Cu is discussed.

关键词： Molecular structure of imidazolate bridged binuclear zinc complex and its single crystal ESR spectra doped with bridged Cu Zn complex ESR

Research on the reconstruction method of porous media using multiple-point geostatistics

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Science China(Physics,Mechanics & Astronomy) 2010年第9期53卷 122-134页

作者： ZHANG Ting 1,2.3. LI DaoLun 1,2., LU DeTang 1,2.& YANG JiaQing 1,2.1 Department of modern Mechanics, {2. of Science and Technology of China, Hefei 2.0}02., China 2.Research center of Oil and Natural Gas, {2. of Science and Technology of China, Hefei 2.0}02., China 3.The 2.th Research Institute, China Electronics Technology Group Corporation, nanjing, 2.0007, China 1. Department of modern Mechanics University of Science and Technology of China Hefei 230027 China2. Research Center of Oil and Natural Gas University of Science and Technology of China Hefei 230027 China3. The 28th Research Institute China Electronics Technology Group Corporation Nanjing 210007 China

The pore structural characteristics have been the key to the studies on the mechanisms of fluids flow in porous media. With the development of experimental technology, the modern high-resolution equipments are capable of capturing pore structure images with a resolution of microns. But so far only 3. volume data of millimeter-scale rock samples can be obtained losslessly. It is necessary to explore the way of virtually reconstructing larger volume digital samples of porous media with the representative structural characteristics of the pore space. This paper proposes a reconstruction method of porous media using the structural characteristics captured by the data templates of multiple-point geostatistics. In this method, the probability of each structural characteristic of a pore space is acquired first, and then these characteristics are reproduced according to the probabilities to present the real structural characteristics in the reconstructed images. Our experimental results have shown that: (i) the deviation of LBM computed permeability respectively on the virtually reconstructed sandstone and the original sample is less than 1.2.; (ii) the reconstructed sandstone and the original sample have similar structural characteristics demonstrated by the variogram curves.

关键词： porous media reconstruction multiple-point geostatistics pore space training image variogram data template

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SYNTHESIS AND CRYSTAL STRUCTURE OF A ONE-DIMENSIONAL POLYMERIC CLUSTER[Mo(μ-S)_2.g(μ-S)_2.α-MePyH]_n

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Chinese Chemical Letters 1990年第3期1卷 255-256页

作者： Ji Guo LI Xin Quan XIN Department of Chemistry,nanjing university,nanjing,China Zhong Yuan ZHOU Kai Bei YU Li LIU Chingdu {3. of analysis and Determination,Academia Sinica,Chengdu,China

Reaction of (NH_4)_2.oS_4 with AgI in α-MePy gives the title com- pound,an X-ray analysis of which shows that the molecule forms a one-dimensional polymeric chain with continuous metal-metal bonds.

关键词： SYNTHESIS AND CRYSTAL STRUCTURE OF A ONE-DIMENSIONAL POLYMERIC CLUSTER[Mo Ag MePyH

Synthesis, Crystal Structure and Second-order Optical Nonlinearity of 6-Nitro-[1,10]phenanthroline-1-ium Nitrate, [HphenNO2.^+NO_3.-

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Chinese Journal of Structural Chemistry 2003年第5期22卷 533-538页

作者： CHEN Yu-Hong BEI Feng-Li YANG Xu-Jie LU Lu-De WANG Xin① (Materials Chemistry Laboratory, nanjing university of Science & Technology, nanjing 2.0094, China) Materials Chemistry Laboratory Nanjing University of Science & Technology Nanjing 210094

The title compound [HphenNO2.+NO3. has been prepared and characterized by elemental analysis, electronic absorption spectroscopy, TG/DTA, IR, 1H and 13. NMR spectro- scopy. Single-crystal X-ray structure determination of the title compound was also carried out. It crystallizes in monoclinic, space group Cc with a = 13.861(3., b = 10.142.2., c = 8.73.0(17) ? b = 103.70(3.? C12.8N4O5, Mr = 2.8.2., V = 1192.6(4) 3. Z = 4, Dc = 1.605 g/cm3., F(000) = 592. (MoK) = 0.12. mm-1, R = 0.043., wR = 0.112. and GOF =1.114. In the crystal lattice, the molecules create a network structure through hydrogen bonds. The second order optical non- linearity was performed by quantum chemical method, showing the title compound has higher molecular hyper polarizability value (?= 2..66×10-3. esu).

关键词： crystal structure 6-nitro-[1 10]phenanthrolin-1-ium nitrate characterization second-order non-linearity

Direct numerical simulation of a supersonic turbulent boundary layer on a flat plate and its analysis

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Science China(Physics,Mechanics & Astronomy) 2005年第5期48卷 626-640页

作者： HUANG Zhangfeng1, ZHOU Heng1,2.& LUO Jisheng1,2.1. Department of Mechanics, Tianjin university, Tianjin 3.0072. China 2. Liu-Hui {2. of Applied Mathematics, Nankai university and Tianjin university, Tianjin 3.0072. China 1. Department of Mechanics Tianjin University 300072 Tianjin China 2. Liu-Hui center of Applied Mathematics Nankai University and Tianjin University 300072 Tianjin China

Temporal mode direct numerical simulation (DNS) has been done for a supersonic turbulent boundary layer on a flat plate with Mach number 4.5. It was found that the mean flow profile, the normal-wise distribution of turbulent Mach number and the root mean square (RMS) of the fluctuations of various variables, as well as the Reynolds stresses, bore similarity in nature, when the turbulence reached a fully developed state. But the compressibility effect was strong and must be considered. The strong Reynolds analogy (SRA) and the Morkovin hypothesis were no longer valid. From the end of transition to the fully developed state of turbulence, it was in the transient period, for which the similarity did not hold.

关键词： turbulence, similarity, compressibility effect, supersonic boundary layer, direct numerical simulation.

SYNTHESIS AND STRUCTURE OF A NOVEL INFINITE-LAYER COPPER(Ⅱ)COMPLEX BRIDGED BY OXAMIDE AND PYRIMIDINE

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Chinese Chemical Letters 1993年第8期4卷 741-742页

作者： Zhong Ning CHEN Wen Xia TANG State Key Laboratory of Coordination Chemistry,nanjing university,nanjing 2.0008Kai Bei YU {3. center,Chengdu Branch of Chinese Academy of Science,Chengdu 610041

The complex polymer[Cu_2.oxap)(pyr)_2._n(ClO_4)_(2.),where oxap^(2.)stands for N,N' -bis(2.aminopropyl)oxamide,have been *** crystallizes in monoclinic system, space group P2.1/C,with a=8.72.(2.,b=8.679(2.,c=16.741(2.,β=98.59(0),Z=*** least-square refinement coverged at R=0.054,R_w=0.055 with 1869 unique *** whole structure of the complcx consists of layers of two-dimensional network arraying along a-axis with perchlorate ions interspersed in the gap between *** the layer. trans-oxamide-bridged copper(Ⅱ)dimers connected by pyrimidine in an asymmetric fashion spread out along be plane to form an infinite two-dimensional network.

关键词： Cu COMPLEX BRIDGED BY OXAMIDE AND PYRIMIDINE SYNTHESIS AND STRUCTURE OF A NOVEL INFINITE-LAYER COPPER Figure

Studies on the synthesis of amino acids ***-liquid phase transfer catalytic dicondensation of 1,4-diacety1-2.5-piperazinedione with aldehydes

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Chinese Journal of Chemistry 1992年第1期10卷 82-88页

作者： DU,Zheng-Ming ZHOU,Xiao-Ming SHI,Yao-Zeng HU,Hong-Wen Department of Chemistry,nanjing university,nanjing 2.0008 Department of Chemistry Nanjing University Nanjing 210008

3.6-Diarylidene-2.5-piperazinediones(2.and 3.alkylidene-6-arylidene-2.5-piperazfnediones (6)were synthesized from diacetyl-2.5-piperazinedione(1)under solid-liquid phase transfer catalytic conditions.2.could be easily convered to a-amino acid by reducing with zinc powder and hydrolyzing with concentrated hydrochloric *** effect of different phase transfer catalysts and reaction con- ditions were studied.

关键词： PDO KBr Studies on the synthesis of amino acids XII.Solid-liquid phase transfer catalytic dicondensation of 1,4-diacety1-2.5-piperazinedione with aldehydes ppm

The three-dimensional structure of Infectious flacherie virus capsid determined by cryo-electron microscopy

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Science China(Life Sciences) 2009年第12期52卷 1186-1191页

作者： XIE Li1,4, ZHANG QinFen2., LU XingMeng3. DAI XinHong2. LI KunPeng2. HONG Jian1,4· & ZHOU XuePing11 Institute of Biotechnology, Zhejiang university, Hangzhou 3.002., China 2.State Key Laboratory of Biocontrol, School of Life Sciences, Sun Yat-Sen university, Guangzhou 5102.5, China 3.College of Animal Sciences, Zhejiang university, Hangzhou 3.002., China 4 {3. of analysis and Measurement, Zhejiang university, Hangzhou 3.002., China Institute of Biotechnology Zhejiang University Hangzhou 310029 China State Key Laboratory of Biocontrol School of Life Sciences Sun Yat-Sen University Guangzhou 510275 China College of Animal Sciences Zhejiang University Hangzhou 310029 China center of analysis and Measurement Zhejiang University Hangzhou 310029 China

Cryo-electron microscopy and image reconstruction were used to determine the three-dimensional structure of Infectious flacherie virus (IFV). 5047 particles were selected for the final reconstruction. The FSC curve showed that the resolution of this capsid structure was 18 ·. The structure is a psuedo T=3.(P=3. icosahedral capsid with a diameter of 3.2.4 · and a single shell thickness of 15 ·. The density map showed that IFV has a smooth surface without any prominent protrude or depression. Comparison of the IFV structure with those of the insect picorna-like virus-Cricket paralysis virus (CrPV)and human picornavirus-Human rhinovirus 14 (HRV 14) revealed that the IFV structure resembles the CrPV structure. The "Rossmann canyon" is absent in both IFV and CrPV particles. The polypeptide topology of IFV VP2. IFV VP3.was predicted and the subunit location at the capsid surface was further analyzed.

关键词： Infectious flacherie virus cryo-electron microscopy three-dimensional structure polypeptide folding

LOD score exclusion analyses for candidate disease susceptibility genes using case-parents design

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Progress in Natural Science:Materials International 2006年第1期16卷 30-38页

作者： DENG Hongwen1,2.3.and GAO Guimin2.4 (1.Laboratory of Molecular and Statistical Genetics, College of Life Sciences, Hunan Normal university, Changsha 410081, China 2.Osteoporosis Research {2., Creighton university Medical {2., Omaha NE 6813., USA 3. Department of Biomedical Sciences, Creighton university, Omaha NE 6813., USA 4. Virginia Bioin format ics Institute and Department of Statistics, Virginia Polytechnic Institute and State university, Blacksburg VA 2.061-03.5, USA) [a]Laboratory of Molecular and Statistical Genetics College of Life Sciences Human National University Changsha China [b]Osteoporosis Research center Creighton University Medical Center Omaha NE USA [c]Department of Biomedical Sciences Creighton University Omaha NE USA [d]Virginia Bioinformatics Institute and Department of Statistics Virginia Polytechnic Institute and State University Blacksburg VA USA

The focus of almost all the association studies of candidate genes is to test for their importance. We recently developed a LOD score approach that can be used to test against the importance of candidate genes for complex diseases and quantitative traits in random samples. As a complementary method to regular association analyses, our LOD score approach is powerful but still affected by the population admixture, though it is more conservative. To control the confounding effect of population heterogeneity, we develop here a LOD score exclusion analysis using case-parents design, the basic design of the transmission disequilibrium test (TDT) approach that is immune to population admixture. In the analysis, specific genetic effects and inheritance models at candidate genes can be analyzed and if a LOD score is ≤ - 2. 0, the locus can be excluded from having an effect larger than that specified. Simulations show that this approach has reasonable power to exclude a candidate gene having small genetic effects if it is not a disease susceptibility locus (DSL) with sample size often employed in TDT studies. Similar to association analyses with the TDT in nuclear families, our exclusion analyses are generally not affected by population admixture. The exclusion analyses may be implemented to rule out candidate genes with no or minor genetic effects as supplemental analyses for the TDT. The utility of the approach is illustrated with an application to test the importance of vitamin D receptor (VDR) gene underlying the differential risk to osteoporosis.

关键词： association studies candidate genes case-parents design disease susceptibility locus exclusion mapping LOD score.

铁电体SrBi_2.b_2._9电子能带结构的第一性原理研究

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物理学报 2004年第9期53卷 2931-2936页

作者：唐春红蔡孟秋尹真张明生南京大学物理系固体微结构实验室材料分析中心南京工程学院基础部南京210013

采用第一性原理的方法计算了SrBi2.Nb2.O9(SBN)的顺电相、铁电相的电子结构 .顺电相是间接带隙 ,铁电相是直接带隙 ,它们的大小分别为 1 5 7和 2. 2.3.V .顺电相和铁电相的价带顶均主要来自于O2.态的贡献 .而顺电相和铁电相的导带底则... 详细信息

采用第一性原理的方法计算了SrBi2.Nb2.O9(SBN)的顺电相、铁电相的电子结构 .顺电相是间接带隙 ,铁电相是直接带隙 ,它们的大小分别为 1 5 7和 2. 2.3.V .顺电相和铁电相的价带顶均主要来自于O2.态的贡献 .而顺电相和铁电相的导带底则分别来自Nb 4d态和Bi6p态的贡献 .计算表明SBN铁电相的低的漏电流与Bi6p轨道有关 .由顺电相到铁电相时 ,Nb 4d和O 2.轨道的强的杂化以及部分的Bi O (2.)杂化间接地增强NbO6 八面体的畸变 ,降低了体系的总能量。

关键词：铁电材料顺电相铁电相态密度电子能带结构