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Chinese Journal of Chemical Physics 2014年第4期27卷 412-418,J0001页

作者：李小红居学海河南科技大学物理与工程学院洛阳230026 南京理工大学化工学院南京210094

Molecular dynamic simulation was employed to predict the melting points Tm of TNAD/HMX, TNAD/RDX, TNAD/DINA, and TNAD/DNP systems （tans-1,4,5,8- tetranitro-1,4,5,8-tetraazadacalin （TNAD）, dinitropiperazine （DNP）, cyclotetramethylenetetranitroamine （HMX）, cyclotrimethylenetrinitramine （RDX）, and N-nitrodihydroxyethylaminedinitrate （DINA））. Tm was determined from the inflexion point on the curve of mean specific volume vs. temperature. The result shows that the Tm values of TNAD/HMX, TNAD/RDX, and TNAD/DINA systems are 500, 536, and 488 K, respectively. The TNAD/DNP system has no obvious Tm value, which shows the system is insoluble. Using Tm, the solubility of the four systems was analyzed. The radial distribution functions of the four systems were analyzed and the main intermolecular forces between TNAD and other energetic components are short-range interactions. The better the solubility is, the stronger the intermoleenlar interaction is. In addition, the force field energy at different temperature was also analyzed to predict Tm of the four systems.

关键词： Melting point Molecular dynamic simulation Radial distribution function Force field energy Trans-1 4 5 8-tetranitro-1 4 5 8-tetraazadaealin (TNAD)

Correlation between microstructure and impact toughness of weld heat-affected zone in 5 wt.% manganese steels

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Journal of Iron and Steel Research International 2019年第7期26卷 761-770页

作者： Jun-hui Li Hong-hong Wang Qiang Luo Li Li Chao Sun R.D.K. Misra The State Key Laboratory of Refractories and Metallurgy Wuhan University of Science and Technology Wuhan 430081 Hubei China Research Institute of Nanjing Iron and Steel Co. Ltd. Nanjing 210035 Jiangsu China Laboratory for Excellence in Advanced Steel Research Department of Metallurgical Materials and Biomedical Engineering University of Texas at El Paso El Paso TX 7996& USA

The microstructure in welding heat-affected zones of 5 wt.% manganese steels was studied, and its effect on impact toughness was analyzed. The simulated coarse-grained heat-affected zone (CGHAZ) had the lowest impact toughness of ~39 J at — 40℃ because of coarse-grained structure and least volume fraction of retained austenite (RA) of 1.2 vol.%. The impact toughness of simulated intercritical heat-affected zone (ICHAZ) and fine-grained heat-affected zone (FGHAZ) were ~165 and ~45 J, respectively, at — 40℃. The effective grain size of simulated FGHAZ was smaller than that of the simulated ICHAZ. Furthermore, microstructural investigation revealed that the simulated FGHAZ and ICHAZ had similarity in volume fraction and stability of RA. However, tempered martensite was present in ICHAZ and absent in FGHAZ. It is proposed that the presence of tempered martensite contributed to good impact toughness in simulated ICHAZ.

关键词： 5 wt.% manganese steel Welding heat-affected zone Retained austenite Tempered martensite Impact toughness

Anisotropy of Thermal-expansion for β-Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine： Quantum Chemistry Calculation and Molecular Dynamics Simulation

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Chinese Journal of Chemical Physics 2014年第1期27卷 57-62,I0003页

作者：钱文张朝阳舒远杰熊鹰宗和厚张伟斌中国工程物理研究院化工材料研究所绵阳621900

Molecular dynamics simulations on octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine （HMX） at 303-383 K and atmospheric pressure are carried out under NPT ensemble and COMPASS force field, the equilibrium structures at elevated temperatures were obtained and showed that the stacking style of molecules don＇t change. The coefficient of thermal expansion （CTE） values were calculated by linear fitting method. The results show that the CTE values are close to the experimental results and show anisotropy. The total energies of HMX cells with separately increasing expansion rates （100%-105%） along each crystallographic axis was calculated by periodic density functional theory method, the results of the energy change rates are anisotropic, and the correlation equations of energy change-CTE values are established. Thus the hypostasis of the anisotropy of HMX crystal＇s thermal expansion, the determinate molecular packing style, is elucidated.

关键词： Octahydro-1 3 5 7-tetranitro-1 3 5 7-tetrazocine Molecular dynamics simula-tion Thermal expansion Anisotropy Density functional theory

Synthesis and Crystal Structure of 1,4-Bis-(benztriazol-1-ylmethyl)-2,3,5,6-tetramethylbenzene

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Chinese Journal of Structural Chemistry 2005年第3期24卷 279-282页

作者： CAI Yue-Peng HE Guang-Ping CAI Yi ZHANG Chi SU Cheng-Yong KANG Bei-Sheng Dearment of Chemistr South China Normal UniversiyGuanzhou 510631China School of Chemisiry and Chemical Engineering Sun Yer-sen UniversitGuangzhou 510275China School of Pharmacaceutical Sciences Anhui Collegeof Traditional Chinese MedicineHefei 230038China

The title compound 1,4-bis(benztriazol-1-ylmethyl)-2,4,5,6-trimethylbenzene crys- tallizes in the monoclinic system, space group Pbca with a = 9.842(5), b = 9.455(5), c = 22.165(12) ?, V = 2062.6(18) ?3, Dc = 1.277 g/cm3, Z = 4, C24H24N6, Mr = 396.49, μ(MoKa) = 0.079 mm-1 and F(000) = 840. The structure was refined to R = 0.0662 and wR = 0.1891 for 1163 observed reflections (I > 2σ(I)). The title molecule has trans-conformation about the central phenyl ring. The zigzag-like molecules are connected by face-to-face π…π stacking to form an infinite 2D layer.

关键词： bis(benztriazol-1-ylmethyl)-2 4 5 6-trimethylbenzene synthesis crystal structure face-to-faceπ…πinteraction 2D layer

X-RAY POWDER DIFFRACTION DATA AND STRUCTURAL REFINEMENT OF Er₃Co₆Sn₅

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中国有色金属学会会刊：英文版 1999年第1期9卷 88-90页

作者： He, Wei Zeng, Lingmin Qin, Wen Yan, Jialin Hao, Jianmin Univ of Science and Technology of China Hefei China

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关键词： Er 3Co 6Sn 5 X ray powder diffraction Rietveld structural refinement

Hole transporting material 5,10,15-tribenzyl-5Hdiindolo[3,2-a:3',2'-c]-carbazole for efficient optoelectronic applications as an active layer

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Chinese Physics B 2015年第2期24卷 428-431页

作者：郑燕琼 William J.Potscavage Jr 张建华魏斌黄荣娟 Key Laboratory of Advanced Display and System Applications Ministry of EducationShanghai University Center for Organic Photonics and Electronics Research(OPERA) and International Institute for Carbon Neutral Energy Research(WPI-I2CNER) Kyushu University

In order to explore the novel application of the transparent hole-transporting material 5,10,15-tribenzyl-5Hdiindolo[3,2-a：3＇,2＇-c]-carbazole（TBDI）,in this article TBDI is used as an active layer but not a buffer layer in a photodetector（PD）,organic light-emitting diode（OLED）,and organic photovoltaic cell（OPV） for the first ***,the absorption and emission spectra of a blend layer comprised of TBDI and electron-transporting material bis-（2-methyl-8-quinolinate） 4-phenylphenolate（BAlq） are *** on the absorption properties,an organic PD with a peak absorption at 320 nm is fabricated,and a relatively-high detectivity of 2.44×10^（11） cm· Hz^（1/2）/W under 320-nm illumination is *** TBDI/tris（8-hydroxyquinoline） aluminum（Alq_3） OLED device exhibits a comparable external quantum efficiency and current efficiency to a traditional 4,4-bis[N-（l-naphthyl）-N-phenyl-amino]biphenyl（α-NPD）/Alq_3 OLED.A C_（70）-based Schottky junction with 5 wt%-TBDI yields a power conversion efficiency of 5.0%,which is much higher than 1.7%for an α-NPD-based junction in the same *** results suggest that TBDI has some promising properties which are in favor of the hole-transporting in Schottky junctions with a low-concentration donor.

关键词： 5 10 15-tribenzyl-5H-diindolo[3 2-a:3' 2'-c]-carbazole photodetector organic light-emitting diode Schottky junction

Coronatine promotes maize water uptake by directly binding to the aquaporin ZmPIP2;5 and enhancing its activity

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Journal of Integrative Plant Biology 2023年第3期65卷 703-720页

作者： Rui He Huiqing Su Xing Wang Zhijie Ren Kun Zhang Tianyu Feng Mingcai Zhang Zhaohu Li Legong Li Junhong Zhuang Zhizhong Gong Yuyi Zhou Liusheng Duan State Key Laboratory of Plant Physiology and Biochemistry Engineering Research Center of Plant Growth RegulatorMinistry of Education&College of Agronomy and BiotechnologyChina Agricultural UniversityBeijing 100193China College of Plant Protection China Agricultural UniversityBeiing 100193China Key Laboratory of Plant Gene Resources and Biotechnology for Carbon Reduction and Environmental Improvement Beijing Municipal GovernmentCollege of Life SciencesCapital Normal UniversityBeijing 100048China Center for Crop Functional Genomics and Molecular Breeding China Agricultural UniversityBeijing 100193China State Key Laboratory of Plant Physiology and Biochemistry College of Biological SciencesChina Agricultural UniversityBeijing 100193China

Water uptake is crucial for crop growth and development and drought stress tolerance. The water channel aquaporins(AQP) play important roles in plant water uptake. Here, we discovered that a jasmonic acid analog, coronatine(COR), enhanced maize(Zea mays) root water uptake capacity under artificial water deficiency conditions. COR treatment induced the expression of the AQP gene Plasma membrane intrinsic protein 2;5(ZmPIP2;5).In vivo and in vitro experiments indicated that COR also directly acts on ZmPIP2;5 to improve water uptake in maize and Xenopus oocytes. The leaf water potential and hydraulic conductivity of roots growing under hyperosmotic conditions were higher in ZmPIP2;5-overexpression lines and lower in the zmpip2;5 knockout mutant, compared to wild-type plants. Based on a comparison between ZmPIP2;5 and other PIP2s, we predicted that COR may bind to the functional site in loop E of ZmPIP2;5. We confirmed this prediction by surface plasmon resonance technology and a microscale thermophoresis assay, and showed that deleting the binding motif greatly reduced COR binding. We identified the N241 residue as the COR-specific binding site, which may activate the channel of the AQP tetramer and increase water transport activity,which may facilitate water uptake under hyperosmotic stress.

关键词： coronatine osmotic stress water uptake capacity ZmPIP2 5

Effect of emodin on Aquaporin 5 expression in rats with sepsis-induced acute lung injury

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Journal of Traditional Chinese Medicine 2015年第6期35卷 679-684页

作者： Sun Yanni Sun Lijing Liu Shuqing Song Juan Cheng Jiejing Liu Jun Department of Emergency Medicine Putuo HospitalShanghai University of Traditional Chinese Medicine Department of Nephrology Medicine Xinhua Hospital Affiliated to Shanghai Jiaotong University

OBJECTIVE: To investigate the effects of emodin on aquaporin 5(AQP5) expression in rats with sepsis-induced acute lung ***: We divided 60 adult male Sprague-Dawley rats, weighing 200-230 g, into four groups: control, sham surgery, model and emodin groups(n = 15 for each). We created a sepsis model with cecal ligation and puncture; the sham surgery group had their cecums replaced after exposure outside the abdominal cavity. Each group was further divided into three subgroups(n = 5 for each)and expressions of AQP5 m RNA and proteins in lung tissue were measured by real-time fluorescence polymerase chain reaction and western blot at 6, 12 and 24 h after ***: AQP5 expression did not change over time in the control group and sham surgery group,but decreased over time in the model group. The lowest expression was found in 12-h subgroup,which significantly differed from the 6-h subgroup(P 5 expression in the emodin group was significantly higher in all the subgroups(all P 5 expression was significantly down-regulated in rats with sepsis-induced acute lung injury induced by cecal ligation and *** prophylactic use of emodin can significantly enhance the AQP5 expression, thus effectively reducing the degree of pulmonary edema in septic rats.

关键词： Emodin Sepsis Acute lung injury Aquaporin 5

Oxidation of 2,2'-Dihydroxy-3,3'-di-tert-buty-5,5'-dimethoxyl-biphenyl to 3,3'-Di-tert-butylbiphenyl-2,5,2',5'-diquinone with Copper(Ⅱ)Chloride as Catalyst:Synthesis,Structure and Spectral Properties of Diquinone

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Chinese Journal of Structural Chemistry 2011年第10期30卷 1469-1476页

作者：李俊霞王建革黄唯平 College of Chemistry and Chemical Engineering Luoyang Normal UniversityLuoyang College of Chemistry Nankai University

Use of free air as oxidant and copper（II）chloride as catalyst,3,3＇-di-tert-butylbi-phenyl-2,5,2＇,5＇-diquinone（BBDQ）was prepared via catalytic oxidation of 2,2＇-dihydroxy-3,3＇-di-tert-butyl-5,5＇-dimethoxy-biphenyl（di-BHA）.The yield of reaction attained 95% and the selectivity for BBDQ was 100%.The single-crystal X-ray diffraction analysis reveals that the dihedral angle between two rings（benzene rings for di-BHA and quinone rings for BBDQ）changes from 89.8 to 45.3o,indicating the steric hindrance effects of methyl disappear in the oxidation *** crystal structures of di-BHA and BBDQ are further confirmed by their spectral *** probable mechanism for this oxidation process is also discussed.

关键词： catalytic oxidation 3 3'-di-tert-butylbiphenyl-2 5 2' 5'-diquinone 2 2'-dihydroxy-3 3'-di-tert-butyl-5 5'-dimethoxybiphenyl copper(II)chloride

Crystal Structure,Thermal Behavior and Magnetic Properties of a New Copper(Ⅱ) Complex Based on Biphenyl-2,5,2',5'-tetracarboxylic Acid

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Chinese Journal of Structural Chemistry 2011年第1期30卷 120-126页

作者：田丹周艳红关丽朱晓飞庞宇张宏 Department of Chemistry Key Laboratory of Polyoxometalate Science of Ministry of EducationNortheast Normal University

A new coordination polymer,[Cu2（bptc）（2,2＇-bpy） 2（H2O）]·H2O（2,2＇-bpy = 2,2＇-bipyridine,H4bptc = biphenyl-2,5,2＇,5＇-tetracarboxylic acid） ,has been synthesized under hydrother-mal conditions. The structure was characterized by single-crystal X-ray diffraction,elemental analysis,IR spectra and thermogravimetric analysis. It crystallizes in triclinic,space group P1 with a = 10.6447（12） ,b = 11.0191（12）,c = 16.1253（18）A,α = 79.538（2）,β = 88.0720（10） ,γ = 61.6650（10） °,V = 1634.1（3） A^3,C36H26Cu2N4O10,Mr = 801.69,Z = 2,Dc = 1.629 g/cm^3,μ（MoKα） = 1.370 mm^-1,F（000） = 816.0,R = 0.0418 and wR = 0.1135 for 4416 observed reflections with I 〉 2σ（I） . X-ray analysis shows that the title complex exhibits 1D wavelike [Cu2（bptc） ]n chains with two types of diamond-shaped pores. These 1D chains are linked into a 3D supramolecular structure via O-H···O,C-H···O interactions and weak π···π stacking interactions. There exist H-bonded helices in a right-and left-handed sequence by turns in a 2D layer. Moreover,thermal stability has been studied and magnetic measurements show antiferromagnetic interactions for this complex.

关键词： copper(Ⅱ) complex biphenyl-2 5 2' 5'-tetracarboxylic acid antiferromagnetic interactions