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| 1 | Molecular dynamics simulation of mechanical properties of TATB/fluorine-polymer PBXs along different surfaces显示文摘The mechanical properties of PBXs composed of the well-known insensitive explo-sive TATB (1,3,5-Triamino-2,4,6-trinitrobenzene) crystal and four kinds of typical fluo-rine-polymers, i.e. poly (vinylidene difluoride) (PVDF), polychlorotrifluoroethylene (PCTFE), fluo-rine rubber (F2311) and fluorine resin (F2314) individually, have been simulated by molecular dy-namics (MD) method. The results show that the mechanical properties of TATB can be effectively improved by blending with a small amount of fluorine-polymers. Different mechanical properties of PBXs are obtained by putting fluorine-polymer binders parallel to different crystalline surfaces. The whole effect of improving mechanical properties is found to be (010)?(100)>(001). | XIAO Jijun1, HUANG Yucheng1, HU Yingjie1,2 & XIAO Heming1 1. Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China 2. Department of Chemistry, Nanjing Xiaozhuang College, Nanjing 210017, China Correspondence should be addressed to Xiao Heming (email: xiao@mail.njust.edu.cn) | 2005 | Science China Chemistry2005，48，6： | 19 |
| 2 | Molecular dynamics study on the relationships of modeling,structural and energy properties with sensitivity for RDX-based PBXs显示文摘In this paper,a primary model is established for MD(molecular dynamics) simulation for the PBXs(polymer-bonded explosives) with RDX(cyclotrimethylene trinitramine) as base explosive and PS as polymer binder.A series of results from the MD simulation are compared between two PBX models,which are represented by PBX1 and PBX2,respectively,including one PS molecular chain having 46 repeating units and two PS molecular chains with each having 23 repeating units.It has been found that their structural,interaction energy and mechanical properties are basically consistent between the two models.A systematic MD study for the PBX2 is performed under NPT conditions at five different temperatures,i.e.,195 K,245 K,295 K,345 K,and 395 K.We have found that with the temperature increase,the maximum bond length(L max) of RDX N N trigger bond increases,and the interaction energy(E N-N) between two N atoms of the N-N trigger bond and the cohesive energy density(CED) decrease.These phenomena agree with the experimental fact that the PBX becomes more sensitive as the temperature increases.Therefore,we propose to use the maximum bond length L max of the trigger bond of the easily decomposed and exploded component and the interaction energy E N-N of the two relevant atoms as theoretical criteria to judge or predict the relative degree of heat and impact sensitivity for the energetic composites such as PBXs and solid propellants. | XIAO JiJun ZHAO Li ZHU Wei CHEN Jun JI GuangFu ZHAO Feng WU Qiang XIAO HeMing | 2012 | Science China Chemistry2012，55，12： | 12 |
| 3 | Speech endpoint detection in low-SNRs environment based on perception spectrogram structure boundary parameter显示文摘The Perception Spectrogram Structure Boundary(PSSB)parameter is proposed for speech endpoint detection as a preprocess of speech or speaker recognition.At first a hearing perception speech enhancement is carried out.Then the two-dimensional enhancement is performed upon the sound spectrogram according to the difference between the determinacy distribution characteristic of speech and the random distribution characteristic of noise.Finally a decision for endpoint was made by the PSSB parameter.Experimental results show that,in a low SNR environment from-10 dB to 10 dB,the algorithm proposed in this paper may achieve higher accuracy than the extant endpoint detection algorithms.The detection accuracy of 75.2%can be reached even in the extremely low SNR at-10 dB.Therefore it is suitable for speech endpoint detection in low-SNRs environment. | WU Di ZHAO Heming HUANG Chengwei XIAO Zhongzhe ZHANG Xiaojun XU Yishen TAO Zhi | 2014 | Chinese Journal of Acoustics2014，33，4： | 8 |
| 4 | Preparation,crystal structure and quantum chemical investigation of[Li(NTO) (H_2O)_2]显示文摘[Li(NTO)(H2O2]was prepared by mixing the aqueous solution of 3-nitro-1,2,4-triazol-5-one (NTO) and lithium hydroxide. The crystal structure of [Li(NTO)(H2O)2] was determined by single crystal diffraction analysis. The crystal is monoclinic, space group P21/n with crystal parameters of α =0.7420(2) nm, b=0.344 9(1) nm, c=2.490 6(3) nm,β=94.89(1)°, Z=4, Dc=1.799 g.cm-3, V=0.635 nm3,μ= 1.591 cm-1, F(000) = 392. The final R is 0.051. The MNDO MO calculation shows that the coordinate bonds of title compound possess certain extent of covalent character. O2 atom of NTO anion is bonded to Li atom; the nitro group will be lost first when NTO is decomposed. | SONG Jirong , CHEN Zhaoxu , XIAO Heming , HU Rongzu and LI Fuping Department of Chemical Engineering, Northwest University, Xi’ an 710069, China Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China Xi’an Modern Chemistry Research Institute, Xi’ an 710065, China | 1999 | Chinese Science Bulletin1999，44，3： | 5 |
| 5 | Theoretical studies on new potential high energy density compounds (HEDCs) adamantyl nitrates from gas to solid显示文摘A series of adamantyl nitrates have been theoretically studied from gas to solid to search for new po-tential high energy density compounds (HEDCs). The heats of formation (HOFs) for the 26 title com-pounds were calculated by designing isodesmic reactions at the B3LYP/6-31G level. It was found that the HOFs of the 26 isomers with the same number of —ONO2 groups (n) are not correlated well with the corresponding substituted positions. According to the obtained heats of detonation (Q),detonation velocities (D),and detonation pressures (P) using the Kamlet-Jacobs equations,it was found that when n=7~8,the adamantyl nitrates meet the criterion as an HEDC. The calculations on bond dissociation energies of O—N (EO—N) showed that the adamantyl nitrates with gemi —ONO2 always have the worst stability among the isomers,and all the adamantyl nitrates with gemi —ONO2 have similar stability. Due to the complexity of their structures,values of EO—N do not decrease with the increase of the substituent number n obviously,and the stability of adamantyl nitrates is not determined by only one structural parameter. Considering the stability requirement,only 1,2,4,6,8,9,10-adamantyl heptanitrate is recom-mended as a feasible HEDC. Molecular packing searching for 1,2,4,6,8,9,10-adamantyl heptanitrate among 7 most possible space groups (P21/c,P-1,P212121,P21,Pbca,C2/c,and Pna21) using Compass and Dreiding force fields showed that this compound tends to crystallize in P21/c. Ab initio periodic calculations on the electronic structure of the predicted packing showed that the O—NO2 bond is the trigger bond during thermolysis,which agrees with the result derived from the study of dissociation energies of O—N bonds. | XU XiaoJuan ZHU WeiHua GONG XueDong XIAO HeMing | 2008 | Science China Chemistry2008，51，5： | 3 |
| 6 | Theoretical study on tetrazole and its derivatives (Ⅰ)──Ab initio study on chlorotetrazole显示文摘Molecular geomitries and electronic structures of four chlorotetrazoles are calculated with ab initio method at MP2/6-311G ** level. The results show that all the titled compounds are planar and aromatic. The skeletal bond lengths of the ring tend to be uniformized. Compared with 1- and 2-substituted chlorotetrazoles, 5-substituted chlorotetrazoles are more acidic and lower in total energy. 5-chloro-2H-tetrazole has the lowest energy and is the most stable. | XIAO Heming, CHEN Zhaoxu and GONG Xuedong Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China | 1998 | Chinese Science Bulletin1998，43，6： | 3 |
| 7 | Paleogene geological framework and tectonic evolution of the central anticlinal zone in Lufeng 13 sag,Pearl River Mouth Basin显示文摘The Paleogene geological framework and evolution process in the central anticline zone in the Lufeng 13 sag in Pearl River Mouth Basin is well analyzed through seismic data and drilling data,and control of tectonic evolution on hydrocarbon accumulation is also discussed.The results show that the central anticline zone in the Lufeng 13 sag develops the upper deformation layer and lower deformation layer.The“arched graben system”is developed in the upper deformation layer,and the magmatic diapir structure and flowing deformation of plastic strata is developed in the lower deformation layer.The evolution process of the central anticline zone can be divided into four stages,i.e.fault block uplifting stage,prototype stage,strengthening stage and finalization stage.The geological framework and tectonic evolution of the central anticline zone control Paleogene hydrocarbon accumulation.The Paleogene twolayer geological framework is favorable for development of structural traps and composite traps;the paleostructure highs are the direction of hydrocarbon migration,and the gravitational gliding faults are the main carrier bed for vertical hydrocarbon migration;the tectonic uplift is a key factor for reservoir diagenesis improvement and preservation of primary pores,and also controls distribution of high-quality reservoirs. | Xudong Wang Xiangtao Zhang Heming Lin Xiaoming Que Yong He Liankai Jia Zhangbo Xiao Min Li | 2019 | Petroleum Research2019，4，3： | 2 |
| 8 | A theoretical investigation onthe structures, densities, detonation properties andpyrolysis mechanism of the nitroderivatives of toluenes 显示文摘 | Wang Guixiang Gong Xuedong Liu Yan Du Hongchen Xu Xiaojuan Xiao Heming | 2010 | Journal of Hazardous Materials2010，177，123： | 1 |
| 9 | Theoretical studies on heats of formation for cubylnitrates using density functional theory B3LYP method and semiempirical methods 显示文摘 | ZHANG Ji XIAO Heming GONG Xuedong | 2002 | Inter J Quantum Chem2002，86，： | 1 |
| 10 | Molecular dynamics simulations of AP/HMX composite with a modified force field显示文摘 | Wei Zhu Xijun Wang Jijun Xiao Weihua Zhu Huai Sun Heming Xiao | 2009 | Journal of Hazardous Materials2009，，1： | 1 |
| 11 | Density Functional Theory Study on (Cl2GaN3)n (n=1 4) Clusters显示文摘 | Xia, Qiying Ma, Dengxue Zhao, Wenwei Xiao, Heming | 2011 | Chinese Journal of Chemistry2011，29，9： | 1 |
| 12 | Theoretical study on intermolecular interactions and thermodynamic properties of water-hydrogen peroxide clusters显示文摘 | Ju Xuehai Xiao Jijun Xiao Heming | 2003 | J Mol Struct (TheoChem)2003，626，： | 1 |
| 13 | A density functional theory investigation of 1,1-diamino-2,2-dinitroethylene dimers and crystal显示文摘 | Ju Xuehai Xiao Heming Xia Qiying | 2003 | J Chem Phys2003，119，10： | 1 |
| 14 | Ab initio and molecular dynamics studies of crystalline TNAD(trans- 1,4, 5,8-tetranitro-1,4,5,8-tetraazadecalin)显示文摘 | Qiu Ling Xiao Heming Zhu Weihua | 2006 | Phys Chem2006，110，10： | 1 |
| 15 | Theoretical study of the structures and properties of cyclic nitramines: Tetranitrotetraazadecalin(TNAD) and its isomers显示文摘 | Qiu Ling Xiao Heming Ju Xuehai | 2005 | International Journal of Quantum Chemistry2005，105，1： | 1 |
| 16 | Theoretical studies on the structures, heats of formation, energetic properties and pyrol- ysis mechanisms of n itrogen-rich difurazano pi- perazine derivatives and their analogues 显示文摘 | Yong Pan Weihua Zhu Heming Xiao | 2013 | Struct Chem2013，24，： | 1 |
| 17 | Substituent effect on the molecular stability,group interaction,detonation performance,and thermolysis mechanism of nitroamino-substituted cyclopentanes and cyclohexanes显示文摘Density functional theory (DFT) method has been employed to study the effect of nitroamino group as a substituent in cyclopentane and cyclohexane, which usually construct the polycyclic or caged nitra-mines. Molecular structures were investigated at the B3LYP/6-31G** level, and isodesmic reactions were designed for calculating the group interactions. The results show that the group interactions ac-cord with the group additivity, increasing with the increasing number of nitroamino groups. The dis-tance between substituents influences the interactions. Detonation performances were evaluated by the Kamlet-Jacobs equations based on the predicted densities and heats of formation, while thermal stability and pyrolysis mechanism were studied by the computations of bond dissociation energy (BDE). It is found that the contributions of nitroamino groups to the detonation heat, detonation velocity, detonation pressure, and stability all deviate from the group additivity. Only 3a, 3b, and 9a-9c may be novel potential candidates of high energy density materials (HEDMs) according to the quantitative cri-teria of HEDM (ρ≈ 1.9 g/cm3, D ≈ 9.0 km/s, P ≈ 40.0 GPa). Stability decreases with the increasing number of N-NO2 groups, and homolysis of N-NO2 bond is the initial step in the thermolysis of the title com-pounds. Coupled with the demand of thermal stability (BDE > 20 kcal/mol), only 1,2,4-trinitrotriazacy-clohexane and 1,2,4,5-tetranitrotetraazacyclohexane are suggested as feasible energetic materials. These results may provide basic information for the molecular design of HEDMs. | QIU Ling GONG XueDong JU XueHai XIAO HeMing | 2008 | Science China Chemistry2008，51，12： | 1 |
| 18 | Ab initio and molecular dynamics studies of crystalline TNAD (trans-1,4, 5,8-tetranitro-1,4,5,8-tetraazadecalin)显示文摘 | Qiu Ling Xiao Heming Zhu Weihua | 2006 | J Phys Chem2006，110，10： | 1 |
| 19 | Theoretical and experimental studies of structure and inhibition efficiency of imidazoline derivatives显示文摘 | Daxi Wang Shuyuan Li Yu Ying Mingjun Wang Heming Xiao Zhaoxu Chen | 1999 | Corrosion Science1999，，10： | 1 |
| 20 | Molecular dynamics study of the structure and performance of simple and double bases propellants显示文摘 | Xiufang Ma Weihua Zhu Jijun Xiao Heming Xiao | 2007 | Journal of Hazardous Materials2007，，1： | 1 |
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