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Molecular dynamics simulations on the structures and properties of ε-CL-20-based PBXs ——Primary theoretical studies on HEDM formulation design

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science china chemistry 2007年第6期50卷 737-745页

作者： XU XiaoJuan1,2, XIAO JiJun1, HUANG Hui3, LI Jinshan3 & XIAO HeMing1 1 department of chemistry, Nanjing University of science and Technology, Nanjing 210094, china 2 department of chemistry, yancheng teacher’s college, yancheng 224002, china 3 Institute of Chemical Materials, china Academy of Engineering Physics, Mianyang 621900, china department of chemistry Nanjing University of Science and Technology Nanjing China department of chemistry Yancheng Teacher’s College Yancheng China Institute of Chemical Materials China Academy of Engineering Physics Mianyang China

Five polymer bonded explosives(PBXs)with the base explosive epsilon-CL-20(hexanitrohexaazaisowurtzi-tane),the most important high energy density compound(HEDC),and five polymer binders(Estane 5703,GAP,HTPB,PEG,and F_(2314))were *** dynamics(MD)method was employed to investigate their binding energies(E_(bind))safety,mechanical properties,and energetic *** information and rules were reported for choosing better binders and guiding formulation design of high energy density material(HEDM).According to the calculated binding energies,the ordering of compatibility and stability of the five PBXs was predicted as epsilon-CL-20/PEG silon-CL-20/ Estane5703 ≈ epsilon-CL-20/GAP silon-CL-20/HTPB silon-CL-20/F_(2314).By pair correlation function g(r)analyses,hydrogen bonds and vdw are found to be the main interactions between the two *** elasticity and isotropy of PBXs based epsilon-CL-20 can be obviously improved more than pure epsilon-CL-20 *** is not by changing the molecular structures of epsilon-CL-20 for each binder to affect the *** safety and energetic properties of these PBXs are mainly influenced by the thermal capability(C_p^(deg))and density(p)of binders,respectively.

关键词： high energy density material (HEDM), hexanitrohexaazaisowurtzitane (CL-20), polymer bonded explosives (PBXs), molecular dynamics (MD), compatibility, safety properties, mechanical properties, energetic properties

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BGP reflection functors in root categories

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science china Mathematics 2005年第8期48卷 1033-1045页

作者： XIAO Jie, ZHANG Guanglian1’2 & ZHU Bin department of Mathematical sciences, Tsinghua University, Beijing 100084, china department of Mathematics, yancheng teachers college, yancheng 224002, china department of Mathematical sciences Tsinghua University Beijing China department of Mathematics Yancheng Teachers College Yancheng China

We define the BGP-reflection functors in the derived categories and the root categories. By Ringel's Hall algebra approach, the BGP-reflection functor is applicable to obtain the classical Weyl group action on the Lie... 详细信息

关键词： m-cycle complexes, derived categories, BGP-reflections, Kac-Moody algebras.

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Molecular and Crystal structure of 1-(4-Chlorophenyl)-3-(4-Nitrophenyl)-1-Triazene

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Chinese Journal of structural chemistry 2000年第1期19卷 19-22页

作者： ZHANG De\|Chun a\ FEI Zheng\|Hao b\ ZHANG Yan\|Qiu a\ YU Kai\|Bei c a(department of chemistry, suzhou University, suzhou 215006) b(department of chemistry, yancheng teacher’s college, yancheng 224002) c(Chengdu Center of Analysis and 苏州大学江苏苏州 2 1 50 0 6 盐城师范学院江苏盐城 224002 中科院成都分析测试中心四川成都 610041

The title compound,1\|(4\|Chlorophenyl)\|3\|(4\|Nitrophenyl)\|1\|Triazene, crystallized in the orthorhombic system, space group Pbca, with a=13.793(2), b=10.843(2), c=16.851(2), V=2520.2(7) 3 D c =1.458g/cm 3, Z =8, C 12 H 9ClN 4O 2, M r=276.68, μ (Mo Kα )=0.306mm -1 , F (000)=1136. The structure was refined to R=0.0372, wR =0.0786 for 1216 reflections ( I>2σ(I )). The title molecule has trans geometry about the central triazenyl linkage. The dihedral angle between the two phenyl rings is only 5.8(2)°. They are also nearly coplanar with the triazenyl. The screw related molecules are connected by hydrogen bond N(3)-H…O(2) and form the zigzag chains. The polar molecular chains are antiparallelly stacked through π…π interactions. The interstack interaction is mainly van der Waals force.

关键词： diaryltriazene synthesis crystal structure

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The Green formula and heredity of algebras

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science china Mathematics 2005年第5期48卷 610-617页

作者： ZHANG Guanglian & WANG shuai department of Mathematical sciences, Tsinghua University, Beijing 100084, china yancheng teachers college, yancheng 224002, china department of Mathematics, Johns Hopkins University, Baltimore, MD21218, U.s.A. department of Mathematical sciences Tsinghua University Beijing China yancheng teachers college Yancheng China department of Mathematics Johns Hopkins University Baltimore USA

Let A be a finite dimensional algebra over a field k with q elements. It is shown that the Green formula is true in mod-A if and only if A is a hereditary algebra.

关键词： Green formula idempotent ideal hereditary algebra.

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Explicit expressions and recurrence formulas of radial average value for N-dimensional hydrogen atom

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原子与分子物理学报 2002年第2期19卷 201-204页

作者： CHEN Chang-yuan, sUN Dong-sheng, LIU You-we, LIU Cheng-lin(department of Physics, yancheng teachers college, yancheng 224002, china) department of Physics Yancheng Teachers College Yancheng 224002

In this paper, two recurrence formulas for radial average values of N-dimensional hydrogen atom are derived. Explicit expressions for are given for 3≥s≥-6. These results can be applied to discuss average value of c... 详细信息

In this paper, two recurrence formulas for radial average values of N-dimensional hydrogen atom are derived. Explicit expressions for 2 |r s|n rJ N-2 > are given for 3≥s≥-6. These results can be applied to discuss average value of centrifugal potential energy and other physical quantities. The relevant results of the usual hydrogen atom are contained in more general conclusion of this paper as special cases.

关键词：量子力学循环准则氢原子电离

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Approach to synthesis of novel chiral 3-chloro-2(5H)- furanone and its application in asymmetric reactions

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Chinese science Bulletin 2000年第8期45卷 711-716页

作者： HUANG Hui & CHEN Qinghua1. department of chemistry, Tonghua teacher’s college, Tonghua 134002, china 2. department of chemistry, Beijing Normal University, Beijing 100875, china department of chemistry Tonghua Teacher’s College Tonghua China department of chemistry Beijing Normal University Beijing China

The synthetic method of the novel chiral synthon, 5-/-menthyloxy-3-chloro-2-(5H)-furanone 5a and its application in asymmetric reactions were investigated. 5a is easily obtained in highly optical purity, and acts as a stable acceptor of Michael addition with oxygen nucleophiles in tandem double Michael addition / internal nucieophilic substitution to offer the spiro-cyclopropane derivative containing four stereogenic centers 8, which it is difficult to obtain by routine methods. The synthetic methods for 5a and 8 are reported in detail and the new compounds are identified on the basis of their analytical data and spectroscopic data, such as UV, IR, H NMR,13 C NMR, Ms and elementary analysis. The absolute configuration of the interesting spiro-cyclopropanes, spiro [1-chloro-4-(/-menthyloxy)-5-oxo-6-oxa-biscyclo[3.1.0]hexane-2,3i(4’-/-menthyloxy-5’-/-menthyloxy- butyrolactone)] 8 was established by X-ray crystallography. This result can provide important synthetic strategy in synthesis of some complex

关键词： new chiral synthon. 5-l-menthyloxy-3-chloro-2-(5H)-furanone absolute configuration spiro-cyclopropane derivative containing multiple chiral centers.

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A Thermochemical study of the Reaction of Lanthanum Nitrate with Alanine

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Chemical Research in Chinese Universities 2000年第4期16卷 347-350页

作者： LI Qiang-guo (department of chemistry, Chenzhou teacher’ s college, Hunan 423000, P. R. china) 郴州师范高等专科学校湖南郴州 423000

The standard molar reaction enthalpy of the solid-solid coordination reaction La(NO3)3. 6H2O (s) +4Ala(s) (Ala is Alanine)=La(NO3)3·(Ala)4·H2O(s) + 5H2O(1) was studied by using classical solution calorimetry. The molar dissolution enthalpies of the reactants and the product of the solid-solid coordination reaction in 2 mol/L HCl were measured by using an isoperibol calorimeter. From the results and other auxiliary quantities, the standard molar formation enthalpy of [La (NO3)3·(Ala)4·H2O, s, 298. 15 K] has been determined to be △fHm[La(NO3)3·(Ala)4·H2O, s, 298. 15 K]=-3 864. 248 kJ/mol.

关键词： Lanthanum nitrate Alanine Thermochemistry standard molar formation enthalpy

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Fuzzy controllers based on some fuzzy implication operators and their response functions

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Progress in Natural science:Materials International 2004年第1期14卷 16-21页

作者： LI Hongxing 1*, YOU Fei 1 and PENG Jiayin 2(1. department of Mathematics, Beijing Normal University, Beijing 100875, china 2. department of Mathematics, Neijiang teacher's college, Neijiang 641112, china) Beijing Normal Univ Dept Math Beijing 100875 Peoples R China

The fuzzy controllers constructed by 23 fuzzy implication operators based on CRI algorithm and their response functions are discussed. The conclusions show that the fuzzy controllers constructed by 9 fuzzy implication operators are universal approximators to continuous functions and can be used in practical fuzzy control systems. And these 9 fuzzy implication operators except for Einstein operator intersection are all the adjoint pairs of some fuzzy implication operators. Besides, there are 3 other fuzzy controllers formed by fuzzy implication operators being regarded approximately as fitted functions.

关键词： fuzzy implication operators CRI algorithm fuzzy controllers response functions universal approximators

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Knockdown of CD146 reduces the migration and proliferation of human endothelial cells

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Cell Research 2006年第3期16卷 313-318页

作者： Yanyong Kang~(1,3) Fengcai Wang~(1,2) Jing Feng~1 Dongling Yang~1 Xu Yang~3 Xiyun Yan~11 National Laboratory of Biomacromolecules,Institute of Biophysics,Chinese Academy of science Beijing 100101,china 2 chemistry department,Anyang teacher's college,Anyang 455000,china 3 college of Life science,Central china Normal University,Wuhan 430079,china National Laboratory of Biomacromolecules Institute of Biophysics Chinese Academy of Science Beijing China college of Life science Central China Normal University Wuhan China chemistry department Anyang teacher's College Anyang China

Our previous study has demonstrated that CD 146 molecule is a biomarker on vascular endothelium,which is involvedin angiogenesis and tumor *** the mechanism behind is not *** we have for the first time devel-oped a novel CD146 blockade system using CD146 siRNA to study its function on endothelial *** data showedthat CD146 siRNA specifically blocked the expression of CD146 on both mRNA and protein levels,leading to thesignificant suppression of HUVEC proliferation,adhesion and *** results demonstrate that CD146 playsa key role in vascular endothelial cell activity and angiogenesis,and CD146 siRNA can be used as a new inhibitor foranti-angiogenesis therapy.

关键词： small interfering RNA adhesion molecule CD 146 vascular endothelial cell

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文学史的第二重存在——论文学史实践

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思想战线 2001年第3期27卷 74-77页

作者：温潘亚盐城师范学院中文系江苏盐城224002

文学史的存在是两重的 :首先是客观的、原初的文学史 ;其次是经由文学史家们理解和阐释的文学史 ,即文学史实践。文学史实践所具有的历史与审美属性之间可谓是一种辩证统一的关系 ,且处于特定的三维时空之中。文学史有文学和思想两条叙... 详细信息

文学史的存在是两重的 :首先是客观的、原初的文学史 ;其次是经由文学史家们理解和阐释的文学史 ,即文学史实践。文学史实践所具有的历史与审美属性之间可谓是一种辩证统一的关系 ,且处于特定的三维时空之中。文学史有文学和思想两条叙史线索 ,其著述形态和语式主要有重历史。

关键词：文学史存在时空维度叙史线索形态和语式

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