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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 2.4002. china 3 Institute of Chemical Materials, china Academy of Engineering Physics, Mianyang 621900, china department of chemistry Nanjing University of Science and TechnologyNanjing 210094China department of chemistry Yancheng Teacher\'s CollegeYancheng 224002China Institute of Chemical Materials China Academy of Engineering PhysicsMianyang 621900

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

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 2.4002. 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

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 2.4002. 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.

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.

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

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) department of Mathematics Beijing Normal University Beijing 100875 China. department of Mathematics Neijiang Teacher''s College Neijiang 641112 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

清火消痈汤治疗心肝火旺及热毒内蕴型肺痈临床观察

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中国中医药现代远程教育 2024年第21期22卷 135-137页

作者：潘延成滕州市中心人民医院药学部山东滕州277599

目的研究清火消痈汤治疗心肝火旺及热毒内蕴型肺痈的临床价值。方法以2021年1月—2021年12月为研究周期,抽取研究对象72例,采用随机数字表法分为研究组、对照组,各36例;对照组予西药治疗,研究组予清火消痈汤治疗,对比两组呼吸功能指标... 详细信息

目的研究清火消痈汤治疗心肝火旺及热毒内蕴型肺痈的临床价值。方法以2021年1月—2021年12月为研究周期,抽取研究对象72例,采用随机数字表法分为研究组、对照组,各36例;对照组予西药治疗,研究组予清火消痈汤治疗,对比两组呼吸功能指标和中医证候积分。结果治疗后,研究组二氧化碳分压(PaCO_(2))水平为(41.42±3.75)mm Hg(1 mm Hg≈0.133 kPa),低于对照组的(47.59±5.88)mm Hg(P2))水平为(82.99±6.75)mm Hg,高于对照组的(73.26±2.48)mm Hg(P2.44±0.68)分、次证积分为(0.65±0.11)分、总积分为(3.12±0.64)分,均低于对照组的(5.29±1.05)分、(1.89±0.62)分、(7.28±1.75)分(P<0.05)。结论清火消痈汤治疗肺痈效果显著。

关键词：清火消痈汤肺痈支气管扩张心肝火旺证热毒内蕴证中医药疗法

Degradation of BPB in photocatalysis enhanced by photosensitizer

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Rare Metals 2006年第2期25卷 138-143页

作者： CUI Yumin sUN Wenzhong department of chemistry Fuyang Teacher＇s College Fuyang 236032 China

The treatment of wastewater containing bromphenol blue （BPB） by WO3/α-Fe203 was studied. Reaction mechanism of photocatalysis enhanced by photosensitizer was probed. The relationships between the composition of heterogeneous photocatalyst, the starting concentration of BPB, amount of photocatalyst, pH, amount of H2O2, illumination time and the decoloring rate of BPB were discussed. The results show that the decoloring rate of BPB can reach 99.1% by using WO3/α-FeaO3 as heterogeneous photocatalyst, with the composition of m（WO3）：m（α-Fe2O3 ）=3：1, the initial concentration of BPB = 15mg/L, the amount of catalyst = 0.300 g, pH= 6.3, the amount of H2O2 =0.2 mL, and the illumination time = 6 h.

关键词： physical chemistry photocatalytic degradation of bromphenol blue photocatalytic method tungsten trioxide α-iron trioxide

Thermal oxide synthesis and characterization of Fe_3O_4 nanorods and Fe_2O_3 nanowires

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science china chemistry 2009年第5期52卷 599-604页

作者： JIAO Hua1,2 & YANG HeQing1 1 Key Laboratory of Macromolecular science of shaanxi Province, school of chemistry and Materials science, shaanxi Normal University, Xi’an 710062, china 2.department of chemistry and Chemical Engineering, Weinan teacher’s University, Weinan 714000, china Key Laboratory of Macromolecular science of shaanxi Province School of Chemistry and Materials Science Shaanxi Normal University Xi’an China department of chemistry and Chemical Engineering Weinan Teacher’s University Weinan China

Fe3O4 nanorods and Fe2O3 nanowires have been synthesized through a simple thermal oxide reaction of Fe with C2H2O4 solution at 200-600℃ for 1 h in the air. The morphology and structure of Fe3O4 nanorods and Fe2O3 nanowires were detected with powder X-ray diffraction, scanning electron microscopy and transmission electron microscopy. The influence of temperature on the morphology development was experimentally investigated. The results show that the polycrystals Fe3O4 nanorods with cubic structure and the average diameter of 0.5-0.8 μm grow after reaction at 200-500℃ for 1 h in the air. When the temperature was 600℃, the samples completely became Fe2O3 nanowires with hexagonal structure. It was found that C2H2O4 molecules had a significant effect on the formation of Fe3O4 nanorods. A possible mechanism was also proposed to account for the growth of these Fe3O4 nanorods.

关键词： thermal oxide process nanorods nanowires C2H2O4 iron sheet