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Synthesis, Crystal Structure and Thermal Behavior of 4,5-Diacetoxyl-2-（dinitromethylene）-imidazolidine

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Chinese Journal of Chemistry 2011年第11期29卷 2293-2300页

作者：徐抗震王敏张航严彪宋纪蓉王伯周赵凤起 Department of Chemical Engineering Northwest University Xi ＇an Shaanxi 710069 China The Palace museum Beijing 100009 China xi＇an Modern Chemistry Research Institute Xi＇an Shaanxi 710065 China

A new energetic material, 4,5-diacetoxyl-2-（dinitromethylene）-imidazolidine （DADNI）, was synthesized by the reaction of 4,5-dihydroxyl-2-（dinitromethylene）-imidazolidine （DDNI） and acetic anhydride, and characterized by single crystal X-ray diffraction. Crystal data for DADNI are monoclinic, space group C2/c, a= 15.9167（3）A, b= 8.6816（4）A, c=8.5209（3） A, t= 103.294（9）°, V= 1145.9（3） A3, Z=4,A=0.150 mm 1, F（000）=600, Dc= 1.682 gocm-3, R] =0.0565 and wR2=0.1649. Thermal decomposition behavior of DADNI was studied and an intensely exothermic process was observed. The kinetic equation of the decomposition reaction is：exp（-1.582 ×10^5/RT）. The critical temperature of thermal explosion is 163.76℃. The specific heat capacity of DADNI was studied with micro-DSC method and theoretical calculation method. The molar heat capacity is 343.30 J·mol^-1·K^-1 at 298.15 K. The adiabatic time-to-explosion of DADNI was calculated to be 87.7 s.

关键词： crystal structure thermal behavior 4,5-diacetoxyl-2-(dinitromethylene)-imidazolidine (DADNI) 1,1-diamino-2,2-dinitroethylene (FOX-7) acetic anhydride

Synthesis, Crystal Structure and Theoretical Calculation Studies on 1-(4-chloromethylbenzoyl)-3-(mono-substituted) thioureas

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Chinese Journal of Structural Chemistry 2018年第5期37卷 693-709页

作者：张玉胡伟乔磊张星宋纪蓉黄洁 School of Chemical Engineering Northwest University/Shaanxi Key Laboratory of Physico-inorganic Chemistry Xi 'an 710069 China The xi'an BaSDa Limited Liability Company for Talent Service Xi 'an 710000 China Ministry of Science and Technology The Palace Museum Beijing 100009 China

The derivatives 1-（4-chloromethylbenzoyl）-3-（4-nitrophenyl） thiourea（1） and 1-（4-chloromethylbenzoyl）-3-（benzothiazole-2-yl） thiourea（2） were synthesized and characterized by X-ray single-crystal diffraction and basic spectroscopic methods（1H NMR, FT-IR, Mass spectra, elemental analyses, UV-vis）. Compound 1 crystallizes in monoclinic space group P2（1/c） with a = 4.5380（14）, b = 17.504（5）, c = 19.229（6） A, b = 91.351（7）°, C（15）H（12）ClN3O3S, Mr = 349.79, V = 1527.0（8） A3, Z = 4, Dc = 1.521 Mg·m^-3, μ = 0.405 mm^-1, F（000） = 720, the final R = 0.1130 and wR = 0.3621 for 2032 observed reflections with I 〉 2σ（I）. And compound 2 crystallizes in triclinic space group P-1 with a = 4.5463（18）, b = 14.898（6）, c = 15.118（6） A, α = 115.519（5）°, β = 98.267（6）°, γ = 94.031（7）°, C（16）H（12）ClN3OS2·CH3OH, Mr = 393.90, V = 904.4（6） A3, Z = 2, Dc = 1.446 Mg·m（-3）, μ = 0.458 mm（-1）, F（000） = 408, the final R = 0.0657 and wR = 0.1812 for 2200 observed reflections with I 〉 2σ（I）. In order to study the mechanism of intermolecular interactions more accurately, the Hirshfeld surface analyses and 2D fingerprint plots of the two compounds were performed to further understand the intermolecular short contact, including hydrogen bonds. The UV-Vis spectra were also predicted together with different HOMO-LUMO orbitals to analyze the characteristics of the electronic transition within 1 and 2. Finally, the electrostatic potentials（ESP） surfaces with extremes, as well as distribution of van der Waals surface area related to the range of different ESP values were calculated.

关键词： crystal structure Hirshfeld surfaces UV-vis ESP

Synthesis,Crystal Structure and Thermal Behavior of 4,5-Dimethoxy-2-(dinitromethylene)imidazolidine

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Chemical Research in Chinese Universities 2012年第4期28卷 716-720页

作者： WANG Min XU Kang-zhen HE Fei ZHANG Hang CHEN Yong-shun SONG Ji-rong ZHAO Feng-qi School of Chemical Engineering Northwest UniversityXi'an 710069P.R.China The Palace museum Beijing 100009P.R.China Science and Technology on Combustion and Explosion Laboratory Xi'an Modern Chemistry Research InstituteXi'an 710065P.R.China

A new energetic material,4,5-dimethoxy-2-（dinitromethylene）imidazolidine（DMDNI）,was synthesized by the reaction of 4,5-dihydroxyl-2-（dinitromethylene）-imidazolidine（DDNI） and methanol,and structurally characterized by single crystal X-ray *** crystallized in triclinic space group P1,with crystal data a=0.4324（4） nm,b=1.3599（11） nm,c=1.7503（14） nm,α=77.406（14）°,β=84.494（15）°,γ=87.976（14）°,V=0.9997（14） nm 3,Z=4,μ=0.140 mm-1,F（000）=488,D c =1.556 g/cm ^3,R 1 =0.0773 and wR 2 =*** decomposition of DMDNI was studied,and its thermal decomposition process was divided into two *** first stage was a melting process and the second stage was an exothermic decomposition *** enthalpy,apparent activation energy and pre-exponential constant of the exothermic decomposition reaction are-491.5 J/g,142.3 kJ/mol and 10 14.24 s^-1,*** critical temperature of thermal explosion is 162.47 °*** has a lower thermal stability than DDNI but it is close to that of 4,5-diacetoxyl-2-（dinitromethylene）-imidazolidine（DADNI）.

关键词： Crystal structure Thermal behavior 4 5-Dimethoxy-2-(dinitromethylene)imidazolidine(DMDNI) 1 1-Diamino-2 2-dinitroethylene(FOX-7)

Mural Defects Detection with Enhanced Terahertz Images

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Journal of Electronic Science and Technology 2016年第4期14卷 337-342页

作者： Min-Jie Yuan Wen-Feng Sun xin-Ke Wang Jia-Sheng Ye Sen Wang Qun-xi Zhang Yan Zhang the Department of Physics Capital Normal UniversityBeijing 100048China Harbin Institute of Technology Weihai 264209China Shaanxi History museum Xi'an 710061China

In mausoleum murals, existing bubbles are one kind of the most harmful defects for the repair and protection of relics. For this reason, it is necessary to detect bubbles, especially the ones with small size. A method to detect the small bubbles with enhanced terahertz （THz） images is proposed. To simulate the bubbles in the mausoleum murals, circular grooves have been hidden in the plaster and then measured by the THz reflected time domain spectroscopy imaging system. To observe the small bubbles in murals, a comprehensive enhancement algorithm is adopted to process the obtained THz images. With the enhanced method, the circular grooves in the murals can be observed clearly, even for the circular groove with a diameter of 1.5 mm. The results indicate that the proposed comprehensive method can be used to detect the tiny defects of murals.

关键词： Comprehensive enhancement algorithm murals non-invasive detection terahertz tomography.

Analysis and Protection of One Thousand Hand Buddha in Dazu Stone Sculptures

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Chinese Journal of Chemistry 2004年第2期22卷 172-176页

作者：王丽琴党高潮王晓琪席周宽梁国正 College of Culture and Museology Northwest University Xi'an Shaanxi 710069 China College of Chemical Engineering Northwestern Polytechnical University Xi'an Shaanxi 710072 China Department of Chemistry Northwest University Xi'an Shaanxi 710069 China College of Culture and Museology Northwest University Xi'an Shaanxi 710069 China Dazu Rock Carvings Art museum Dazu Chongqing 632360 China College of Chemical Engineering Northwestern Polytechnical University Xi'an Shaanxi 710072 China

The components of the rock, the pigments, the gold foils and the adhesive of One Thousand Hand Buddha in Dazu stone sculptures, Chongqing, China, have been analyzed by X-ray diffraction (XRD), X-ray fluorescence (XRF), infrared spectroscopy (IR), energy dispersive X-ray analysis (EDX) and fiber optics reflectance spectros-copy (FORS). Furthermore, the weathering and degeneration of One Thousand Hand Buddha have been discussed and the protective methods have been provided. In this work some useful information to study on conservation of stone relics is given.

关键词： stone relic analysis component protection

Preparation, Crystal Structure and Theoretical Calculation of N-（Pyrimidin-2-yl）-N＇-methoxycarbonyl-thiourea

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Chinese Journal of Chemistry 2007年第4期25卷 510-514页

作者：任莹辉宋纪蓉徐抗震马海霞黄洁傅丁薇胡怀明 Shaanxi Key Laboratory of Physico-lnorganic Chemistry Department of Chemical Engineering Northwest University Xi'an Shaanxi 710069 China Conservation Technology Department The Palace Museum Beijing 100009 China Department of Chemistry Northwest University Xi'an Shaanxi 710069 China

The compound, N-（pyrimidin-2-yl）-N＇-methoxycarbonyl-thiourea, has been synthesized. The single crystal structure has been determined by an X-ray diffractometer. The crystal belongs to triclinic with space group P-1 and a=0.72152（4） nm, b=0.8056（4） nm, c=0.90772（5） nm, α= 105.141（4）°, β=94.588（4）°, γ= 115.415（4）°, F（000）= 220, the unit cell volume V=0.45704（4） nm^3, the molecule number in one unit cell Z=2, the absorption coefficient μ=0.333 mm^-1, the calculated density Dc= 1.542 g/cm^3. The theoretical investigation of the title compound was carried out with B3LYP/6-311G, HF/6-311G and MP2/6-311G methods, and the atomic charges and natural bond orbital analysis were also discussed.

关键词： 2-aminopyrimidine thiourea synthesis crystal structure quantum chemical investigation

Metallurgy at the Crossroads: New Analyses of Copper-based Objects at Tianshanbeilu, Eastern xinjiang, China

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Acta Geologica Sinica(English Edition) 2020年第3期94卷 594-602页

作者： LIU Cheng LIU Ruiliang ZHOU Pengcheng LU Chun YANG Zengxin A.Mark POLLARD Peter HOMMEL MA Jian CUI Jianfeng Peter BRAY TONG Jianyi Jessica RAWSON School of Cultural Heritage Northwest UniversityXi’an 710069China Research Center of Material Science and Archaeology NPU Institute of Culture and HeritageNorthwestern Polytechnical UniversityXi’an 710072China School of Archaeology University of OxfordOxfordUK(OX13TG xi’an museum Xi’an 710068China Shandong University of Finance and Economics Library Jinan 250012China School of Electronic Engineering Xidian UniversityXi’an 710068China Department of Archaeology Classics and EgyptologyUniversity of LiverpoolLiverpoolUK(L77BD School of Archaeology and Museology Peking UniversityBeijing 100871China British museum LondonUK(WC1B 3DG Department of Archaeology University of ReadingReadingUK(RG66AB

Tianshanbeilu is the largest Bronze Age site in eastern xinjiang, China. Stretching across the entire second millennium BC, it performed a prominent role in connecting the Hexi corridor, Central China and the steppe. A further insight into the metallurgical tradition and the metal supply network is of vital importance to improve our understanding of its multi-connected nature. This paper offers a new set of chemical and isotopic data on the copper-based objects at Tianshanbeilu, including alloying elements, trace elements(impurities) and lead isotopes. Combining the concentrations of arsenic and antimony reveals that arsenic was introduced to copper partially due to the use of specific minerals tethrahedrite-tennantite. Lead isotopes demonstrate that multiple sources of copper were employed at Tianshanbeilu and a majority of them are characterized by common lead, which appears rather different from those of the Central Plains and the Hexi corridor, but highly consistent with local ores. Surprisingly, one object at Tianshanbeilu contains the well-known highly radiogenic lead. This object undoubtedly marks the westernmost boundary of the distribution of the highly radiogenic lead. We also anticipate that more lead isotopic analyses in NW China will further contribute to the study of the highly radiogenic lead in Central China.

关键词： highly radiogenic lead chemical and isotopic analysis metallurgy Tianshanbeilu

Synthesis, Crystal Structure and Thermal Behavior of GZTO·H2O

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Chinese Journal of Chemistry 2011年第8期29卷 1672-1676页

作者：钟益堂黄洁宋纪蓉徐抗震赵丹王立勤张新瑜 Department of Chemical Engineering/Shaanxi Key Laboratory of Physico-lnorganic Chemistry Northwest University Xi'an Shaanxi 710069 China Conservation Technology Department the Palace Museum BeOing 100009 China

Guanidimium-4,4-azo-l-hydro-1,2,4-triazol-5-one （GZTO·H2O） was synthesized from 4-amino-1,2,4-triazol- 5-one as a starting material by two-step including oxidation coupling using acid KMnO4 and reaction with （NH2）2C=NHoHNO3 （GN） in KOH solution. The single crystal of the title compound was obtained by slow evapo- ration method at room temperature, and its structure was firstly determined with X-ray single-crystal diffractometer. It is a orthorhombic crystal, space group Pbca with cell dimensions of a = 1.0459（2） nm, b =- 1.3584（3） nm, c= 1.6103（3） nm, a= 90.00（10）°, β=90.00（11）°,γ=90.00（11）°, V=2.2878（8） nm3, Z=8, De= 1.587 gocm-3, F（000） = 1136,/l = 0.132 mm- 1, R1 = 0.0455, wR2 = 0. 1397. The thermal behavior of GZTO·H2O was studied under a non-isothermal condition by DSC-TGA method, and its thermal decomposition process can be divided into three stages, and the first stage is an intense exothermic decomposition process. The second stage and the third stage are slow exothermic decomposition processes. The critical temperature of thermal explosion is 237.74℃.

关键词： X-ray diffraction high-nitrogen energetic materials 4-amino-1,2,4-triazol-5-one (ATO) crystal struc-ture azo-compound thermochemistry

Novel Magnesium Salt Based on BTATz： Crystal Structure, Thermal Behavior and Thermal Safety

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Chemical Research in Chinese Universities 2013年第4期29卷 627-631页

作者： ZHANG xian-bo REN Ying-hui LI Wen ZHAO Feng-qi WANG Bo-zhou SONG Ji-rong Shaanxi Key Laboratory of Physico-inorganic Chemistry School of Chemical Engineering Northwest University Xi 'an 710069 P. R. China" Science and Technology on Combustion and Explosion Laboratory Xi 'an Modern Chemistry Research Institute Xi 'an 710065 P. R. China Conservation Technology Department The Palace Museum Beijing 100009 P. R. China

A new high-energy organic magnesium salt [Mg（H2O）6]（BTATz）·2H2O[BTATz=3,6-bis（1H-1,2,3,4-tetrazol-5-yl-amino）-1,2,4,5-tetrazine] was synthesized and characterized by elemental analysis and Fourier transform infrared（FTIR） *** crystal structure was determined by X-ray single crystal *** crystal belongs to monoclinic system with space group C2/c and a=2.1329（7） nm,b=0.52275（16） nm,c=1.5909（5） nm,β=100.471（6）°,V=1.7443（9） nm3,Z=4,μ=0.361 mm-1,F（000）=900 and Dc=1.644 g/***,the thermal behavior of [Mg（H2O）6]（BTATz）·2H2O was studied under the non-isothermal conditions by differential scanning calorimetry（DSC） and thermalgravity-differential thermalgravity（TG-DTG） *** enthalpy,apparent activation energy and per-exponential factor of the main exothermic decomposition reaction are 898.88 J/g,139.2 kJ/mol and 1010.48 S-1,*** values of the self-accelerating decomposition temperature（TsADT）,the thermal ignition temperature（TTIT） and the critical temperature of thermal explosion（Tb） for [Mg（H2O）6]（BTATz）.2H2O are 515.13,532.08 and 565.99 K,respectively.

关键词： 3,6-Bis(1H-1,2,3,4-tetrazol-5-yl-amino)-1,2,4,5-tetrazine Magnesium salt Crystal structure Thermal behavior Thermal safety