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Theoretical observation of hexaatomic molecules containing pentacoordinate planar carbon

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science china Chemistry 2008年第11期51卷 1030-1035页

作者： LUO Qiong state key laboratory of explosion science and technology, beijing institute of technology, beijing 100081, china 1. state key laboratory of explosion science and technology Beijing Institute of Technology Beijing 100081 China

The smallest molecules up to date containing a D5h pentacoordinate planar carbon (PPC) atom, CBe5 and CBe54-, are presented by means of ab initio calculations. To gain a better understanding about which electronic factors contribute to their stabilization, natural bond orbital (NBO) analysis and the nucleus independent chemical shifts (NICS) were calculated. The data reported here suggest that D5h CBe5 is σ aromaticity in nature, while in D5h CBe54- π aromaticity is dominating. The classical octet rule is well satisfied in both molecules, and is one of the fundamental reasons to understand the stability of the pentagon structures. The Be5 ring serves as σ donor in D5h CBe5, and π-acceptor in D5h CBe54-. The D5h CBe54- possessing 18 valence electrons with a closed-shell electron configuration is the most plau-sible candidate for experimental detection.

关键词： pentacoordinate planar carbon Be5 ring ab initio

Jet formation and penetration mechanism of W typed shaped charge

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Acta Mechanica Sinica 2009年第1期25卷 107-120页

作者： Cheng Wang Fenglei Huang Jianguo Ning state key laboratory of explosion science and technology,beijing institute of technology, 100081 beijing, china state key laboratory of explosion science and technology Beijing Institute of Technology 100081 Beijing China

Existing classical shaped charges are well known for their longer jets capable of achieving large hole depth to hole diameter ratios in metallic targets. However, in some situations, there arises demand to obtain 1：1 ratio for hole depth to hole diameter which is beyond normal shaped charges capability. A new variant of shape charge, named W typed shape charge （WSC）, is proposed in this paper, which can meet the demand of 1：1 ratio, and is based on the geometry that can produce annular jets upon proper initiation scheme. In this paper, we present formation and penetration results of WSC based on three different schemes. We also show that not all WSC designs can form annular jets, only annularly initiated WSC, which also fulfils the ＂Internal-External Liners Equal-Impulse＂ criterion, has the capability to form annular jet. The experimental and numerical results show that when the ratio between annular initiation ring diameter and the charge diameter is 0.75, an annular jet is formed, which was also supported by high speed photographs performed in vacuum. 2D numerical simulations are performed with indigenously developed simulation software, where Eulerian approach with multi-material interface tracking algorithm is utilized, to find various mechanisms involved during jet formation process. The calculation results are found in good agreement with the experimental results, indicating that the interface treatment algorithm proposed in this paper can not only deal with large deformation problem, but also depict clearly the variation of materials interface. It is especially suitable for simulation of the process from liner collapse to formation of shaped charge jet.

关键词： WSC Annular jet Interface tracking Numerical simulation

A thermal-mechanical constitutive model for b-HMX single crystal and cohesive interface under dynamic high pressure loading

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science china(Physics,Mechanics & Astronomy) 2010年第2期53卷 218-226页

作者： WU YanQing & HUANG FengLei state key laboratory of explosion science and technology,beijing institute of technology,beijing 100081,china 1. state key laboratory of explosion science and technology Beijing Institute of Technology Beijing 100081 China

Due to the significant thermal-mechanical effects during hot spot formation in PBX explosives,a thermodynamic constitutive model has been constructed for HMX anisotropic single crystal subjected to dynamic impact loading. The crystal plasticity model based on dislocation dynamics theory was employed to describe the anisotropic plastic behavior along the preferential slip systems. A modified equation of state (EOS) was introduced into the constitutive equations through the decomposing stress tensor and the nonlinear elasticity for materials was taken into account. The one-dimensional strain impact simulations for HMX single crystal and quasi-bicrystal were performed respectively,in which the cohesive elements were inserted over the interface areas for the latter. The predicted particle velocities for the single crystal sample agreed well with the experimental results in the literature. Furthermore,the effects of crystal orientations,interface,misorientations on localized strain,stress and temperature distributions were predicted and discussed.

关键词： energetic single crystal dynamic high pressure crystal plasticity thermodynamics interfacial model

Density functional theory study of the reaction paths of reactions of CH3C（O）O2 radicals with HO2 in the gas phase

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Progress in Natural science:Materials International 2006年第12期16卷 1269-1274页

作者： ZHOU Yuzhi~ 1,2 , ZHANG Shaowen~1 and LI Qianshu~1**(1. state key laboratory of explosion science and technology, beijing institute of technology, beijing 100081, china 2. beijing institute of Education, beijing 100044, china) [a]state key laboratory of explosion science and technology Beijing Institute of Technology Beijing China [b]beijing institute of Education Beijing China

A DFT study on the reactions between CH_3C（O）O_2and HO_2radicals has been carried out. It is suggested that both the triplet and singlet potential surfaces involve a complex mechanism with the formation of loosely bound intermediate complexes of reactants and products. The reaction prefers to occur on the triplet surface to produce peracetic acid (CH_3C（O）O_2H) and triplet O_2molecule. The CH_3C（O）O_2H can further convert into CH_3C（O）O and HO radicals.

关键词： acetyl peroxy radicals HO2 radicals reaction mechanism DFT.

Tuning surface active oxygen of lanthanum oxide via partial dissolution and regrowth of crystallites

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Journal of Natural Gas Chemistry 2011年第5期20卷 483-486页

作者： Zhiming Gao, Huili Li key laboratory of Cluster science, Ministry of Education of china Department of Chemistry, School of science, beijing institute of technology, beijing 100081, china key laboratory of Cluster science Ministry of Education of China Department of Chemistry School of Science Beijing Institute of Technology Beijing 100081 China

A commercial lanthanum oxide was modified into X%-La2O3 samples via partial dissolution and regrowth of crystallites, wherein the X value denotes the weight percent of the initial metal oxide powder dissolved by nitric acid. BET measurements and TEM observations indicate that the 20%-La2O3 sample has an increased specific surface area, relatively thin and small crystallites in size. TPD/TPR profiles also show that the 20%-La2O3 sample has more surface active oxygen than the 0%-La2O3 sample. Among the four X%-La2O3 samples, the highest activity for methane oxidation was obtained over the 20%-La2O3 sample. Therefore, the present work proves that the method of partial dissolution and regrowth of crystallites are effective to modify surface property of lanthanum oxide.

关键词： solid state reaction surface oxygen crystallite regrowth TPR metal oxide

Influence of obstacle disturbance in a duct on explosion characteristics of coal gas

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science china(Physics,Mechanics & Astronomy) 2010年第2期53卷 269-278页

作者： WANG Cheng1,MA TianBao1 & LU Jie2 1 state key laboratory of explosion science and technology,beijing institute of technology,beijing 100081,china 2 Taiyuan Gas Company,Taiyuan 030024,china 1. state key laboratory of explosion science and technology Beijing Institute of Technology Beijing 100081 China2. Taiyuan Gas Company Taiyuan 030024 China

In combination with experimental research,numerical simulation is performed to investigate the influence law of the obstacles in a duct on the explosion flame of premixed coal gas and air. The numerical method uses upwind WENO scheme and two-step chemical reaction model. The interaction mechanism is addressed between the compression wave from reflection on the right end of the duct and flame propagation. The reflected wave is found to result in the decrease of flame velocity. On this basis,we analyze the mechanism of the obstacles on flame as well as the law of flow field variation thus caused. The results suggest that,due to the obstacles,deflagration wave is repeatedly reflected,combustible gas mixture is fully compressed,temperature and pressure rise,chemical reaction speed increases,and hence flame intensity is strengthened. At the same time,a tripe point forms as a result of wall reflection of the deflagration wave from the obstacles and furthermore local flame speed increases. As the triple point propagates forward,the flame speed gradually decreases due to dissipation of energy. These conclusions provide a valuable theoretical foundation for the prediction of explosion field,prevention of fire and explosion and effective control of the com-bustion speed and flame propagation speed in detonation propulsion.

关键词： coal gas obstacle explosion overpressure flame speed reflected wave triple point WENO scheme

A constitutive model of frozen soil with damage and numerical simulation for the coupled problem

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science china(Physics,Mechanics & Astronomy) 2010年第4期53卷 699-711页

作者： ZHU ZhiWu, NING JianGuo& MA Wei 1 School of Mechanics and Engineering, Southwest Jiaotong University, Chengdu 610031, china 2 state key laboratory of explosion science and technology, beijing institute of technology, beijing 100081, china 3 key laboratory of Frozen Soil Engineering, CAREERI, CAS, Lanzhou 730000, china 1. School of Mechanics and Engineering Southwest Jiaotong University Chengdu 610031 China2. State Key Laboratory of Explosion Science and Technology Beijing Institute of Technology Beijing 100081 China3. Key Laboratory of Frozen Soil Engineering CAREERI CAS Lanzhou 730000 China

Based on the microcosmic mechanics of composite materials, an elastic constitutive model for frozen soil with damage is presented. For frozen sandy soil with a range of ice contents and under a range of temperature conditions, quantitative results determined by this constitutive model agree with practically measured stress-strain curves. After numerically simulating the coupled water, temperature and stress fields of channel frozen and frozen roadbed using a self-developed finite-element routine, more accurate and practical calculation results for the temperature field coupled with stress, displacement and strain fields are obtained; the results match predictions and tests undertaken by earlier researchers. Our results support the reliability of our routine for calculating interdependent physical quantities of frozen soil and for describing the relationships between them. Our program can offer necessary constraints for engineering design and construction in permafrost regions.

关键词： frozen soil microcosmic mechanics roadbed coupling stress field

A study on compressive shock wave propagation in metallic foams

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science china(Physics,Mechanics & Astronomy) 2010年第2期53卷 279-287页

作者： WANG ZhiHua1,2,ZHANG YiFen2,REN HuiLan1 & ZHAO LongMao2 1 state key laboratory of explosion science and technology,beijing institute of technology,beijing 100081,china 2 institute of Applied Mechanics and Biomedical Engineering,Taiyuan University of technology,Taiyuan 030024,china 1. state key laboratory of explosion science and technology Beijing Institute of Technology Beijing 100081 China2. Institute of Applied Mechanics and Biomedical Engineering Taiyuan University of Technology Taiyuan 030024 China

Metallic foam can dissipate a large amount of energy due to its relatively long stress plateau,which makes it widely applicable in the design of structural crashworthiness. However,in some experimental studies,stress enhancement has been observed when the specimens are subjected to intense impact loads,leading to severe damage to the objects being protected. This paper studies this phenomenon on a 2D mass-spring-bar model. With the model,a constitutive relationship of metal foam and corresponding loading and unloading criteria are presented; a nonlinear kinematics equilibrium equation is derived,where an explicit integra-tion algorithm is used to calculate the characteristic of the compressive shock wave propagation within the metallic foam; the effect of heterogeneous distribution of foam microstructures on the shock wave features is also included. The results reveal that under low impact pulses,considerable energy is dissipated during the progressive collapse of foam cells,which then reduces the crush of objects. When the pulse is sufficiently high,on the other hand,stress enhancement may take place,especially in the heterogeneous foams,where high peak stresses usually occur. The characteristics of compressive shock wave propagation in the foam and the magnitude and location of the peak stress produced are strongly dependent on the mechanical properties of the foam material,amplitude and period of the pulse,as well as the homogeneity of the microstructures. This research provides valuable insight into the reliability of the metallic foams used as a protective structure.

关键词： aluminum foam heterogeneous intensive pulse loading stress enhancement

Human knowledge acquisition from 3D interaction in virtual environments

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science china(Information sciences) 2012年第7期55卷 1528-1540页

作者： CHENG Cheng,JIANG Ru & DONG XueMei beijing laboratory of Intelligent Information technology,School of Computer science,beijing institute of technology,beijing 100081,china 1. beijing laboratory of Intelligent Information technology School of Computer Science Beijing Institute of Technology Beijing 100081 China

Recently,virtual environment (VE) based design and planning,which is a kind of interaction intensive computing,has shown great *** users of such systems are specialists or technicians and their 3D interactions with the system embed a great deal of knowledge and ***,how to integrate human knowledge and skills into VE is a great challenge to researchers in the human computer interaction *** paper proposes a method for acquiring user knowledge from *** main ideas and work include,abstracting the interactive process and formalizing the interactive semantics,as well as providing a semantic model of an interactive information repository,from which user interactive processes can be retrieved and all kinds of application logics can be established.A virtual assembly planning system is introduced as an example of a practical application of this *** show that the related models can well capture user knowledge and retrieve the interaction process.

关键词： human computer interaction interactive semantics virtual environment temporal logic virtual manufacturing virtual assembly