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Structures and aromaticity of the planar Al_2P_2^(n-) (n=1―4) clusters

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science china Chemistry 2009年第12期52卷 2237-2242页

作者： XU WenGuo,ZHANG YuanChun & ZHAI Lei institute of Chemical Physics,beijing institute of technology,beijing 100081,china institute of Chemical Physics Beijing Institute of Technology Beijing China

Clusters Al2P2n-(n = 1―4) were theoretically investigated using density functional theory (DFT) methods at the B3LYP/6-311+G* and B3PW91/6-311+G* levels of theory. The calculated results showed that the planar structure (D2h symmetry) of Al2P2n-(n = 1―4) species was the global minimum. And the negative nucleus-independent chemical shift (NICS) value of Al2P2n-(n = 1―4) species indicated the existence of a ring current in the planar structure (D2h symmetry). A detailed molecular orbital (MO) analysis revealed that the planar structures (D2h symmetry) had π aromaticity,which further exhibited the strongly aromatic character for Al2P2n-(n = 1―4) species.

关键词： DFT calculation geometric structure nucleus-independent chemical shift molecular orbital

The precipitation and effect of nano nitrides in HSLC steel

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science china(Technological sciences) 2008年第7期51卷 989-998页

作者： FU Jie1, LIU YangChun1,2 & WU HuaJie1,3 1 school of Metallurgical and Ecological Engineering, University of science and technology beijing, beijing 100083, china 2 Shougang technology Research institute, Shougang (Group) Corporation, beijing 100041, china 3 Metallurgical Engineering Research institute, University of science and technology beijing, beijing 100083, china school of Metallurgical and Ecological Engineering University of Science and Technology Beijing Beijing China Shougang technology Research institute Shougang (Group) Corporation Beijing China Metallurgical Engineering Research institute University of Science and Technology Beijing Beijing China

The existing forms of N and Al in HSLC (high strength low carbon) steel produced by TSCR (thin slab casting and rolling process), the precipitation thermodynamics and kinetics of AlN, and its effects on structure and mechanical property are studied. The experimental results show that only a small quantity of nitrogen is com- bined into AlN in HSLC steel produced by TSCR and most of the nitrogen in steel is still free nitrogen. Aluminum-nitride is mainly precipitated during the period of slow air cooling after coiling, but not during rolling and water cooling. The acid-soluble aluminum has no obvious effect on the grain size and mechanical property of HSLC steel produced by TSCR whose acid-soluble aluminum content is 0.005%―0.043%. The precipitation of AlN is not the main cause of grain refinement of HSLC steel produced by TSCR, nor is AlN the dominating precipitate that has precipitation strengthening effect. The nano nitrides are not pure AlN, but have complex compositions.

关键词： thin slab casting and rolling high strength low carbon steel AlN nano nitride precipitation strengthening

Oxidative Debenzylation and Acetylation of Hexabenzylhexaazaisowutzitane

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含能材料 2002年第2期10卷 66-68页

作者： PANG Si-ping, Yü Yong-zhong, ZHAO Xin-qi (school of Chemical Engineering and Material science, beijing institute of technology, beijing 100081, china) school of Chemical Engineering and Material science Beijing Institute of Technology 北京 100081

The oxidative reactivity of hexabenzylhexaazaisowutzitane(HBIW)under different conditions was studied. It was found that the N-benzyl groups were found to form benzoyl group after oxidation. They might also be first d... 详细信息

关键词：氧化乙酰化炸药 HBIW 苯甲基

Accuracy of Lax-Wendroff scheme for discontinuous solutions of convection equations

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Chinese science Bulletin 1997年第24期42卷 2047-2051页

作者： DING LijuanDepartment of Applied Mathematics, beijing institute of technology, beijing 100081, china Department of Applied Mathematics Beijing Institute of Technology Beijing China

IT is known from Brenner, Thomee and Wahlbin that the well-known second-order Lax-Wendroff scheme is stable in L^2, but unstable in L^p, p≠2. Generally speaking, if the initialdata is smooth enough and if a difference scheme, which is stable in L^p for some p, has orderof accuracy μ, then we can expect that the solution of the difference scheme converges to thesolution of the differential equation at the rate of order μ in L^p. But for discontinuous solu-tions, which are essential to hyperbolic equations, the above expectation is not true. Error es-timates for discontinuous solutions not only have theoretical meaning, but also practical value.

关键词： Lax-Wendroff scheme modlfled equation discontinuous solutions error estimate.

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) State Key Laboratory of Explosion science and technology Beijing Institute of Technology Beijing 100081 China beijing institute of Education Beijing 100044 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.

Prediction of Enthalpies of Fusion for Divalent Rare Earth Halides Based on Modeling by Artificial Neural Networks and Pattern Recognition

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International Journal of Minerals,Metallurgy and Materials 1999年第1期13卷 24-26页

作者： Yimin Sun Zhiyu Qiao Minghong He(Applied science school, University of science & technology beijing, beijing 100083, china)(National Natural science Foundation of china, beijing 100083, china) Applied science school University of Science and Technology Beijing Beijing 100083 China National Natural science Foundation of china Beijing 100083 China

The artificial neural network (ANN) and the pattern recognition were applied to study the correlation of enthalpies of fusion for divalent rare earth halides with their microstructural parameters,such as ionic radius and electronegativity. The model,represented by a back-propagation netal network, was trained with a 12 set of published data for divalent rare earth halides and then was used to predict the unknown ones. Also the criterion equations were ptesented to determine the enthalpies of fuSion for divalent rare earth halides using pattern recognition in mis work. The results from the model in ANN and criterion equations are in very good agreement with reference data.

关键词： BP neural network pattern recognition enthalpy of fusion divalent rare earth halides microstructural parameters

Rate Equation of Small Particle-Air Bubble Attachment in Turbulent Flow of Flotation Cells

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International Journal of Minerals,Metallurgy and Materials 1998年第4期12卷 185-191页

作者： Shouci Lu Jingyong Guo(Resources Engineering school, University of science and technology beijing, beijing 1 00083, china) Resources Engineering school University of Science and Technology Beijing Beijing 100083 China

A rate equation of small particle-air bubble attachment in the turbulent now of flotation cells has beenderived. The equation, integrating both the collision probability and adhesion probability together, represents theprobability of attachment between particle and bubble in the turbulent flow. 'Capture efficiency' f(a) is introducedinto the rate equation to reflect the influence of energy hairier on the attachment rate. Three typical situations of particle-bubble interaction in flotation process have been discussed. For a completely hydrophobic particle-bubble system,f(a) = 1. This means that all collision leads to attachment. Whereas for hydrophilic particle-bubble systems, .f(a) =0. Thus no adhesion of particle on bubble occurs at all. In real notation circumstances, however, there always existsa certain energy barrier between the particle and the bubble. Therefore, f(a) = 0～1. In such cases, not all collisionsresult in particle-bubble attachment.

关键词： rate equation turbulent flow flotation cell capture efficiency

A WT-STFT combining Algorithm

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International Journal of Minerals,Metallurgy and Materials 2000年第4期14卷 315-317页

作者： Xisheng Li, Shaochun Wang (Information Engineering school, University of science and technology beijing, beijing 100083, china) Information Engineering school University of Science and Technology Beijing Beijing 100083 China

A fast wavelet packet (WP) algorithm is presented, in which the wavelet transform (WT) and the short-time Fourier transform (STFT) are combined. As WT produces multiresolution of frequency and time, and STFT has a fas... 详细信息

关键词： signal processing, wavelet transform short-time Fourier transform Informatid

High Temperature Ductility Loss of 16MnCr5 Pinion Steels

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International Journal of Minerals,Metallurgy and Materials 1998年第3期12卷 123-128页

作者： Haiwen Luo Pei Zhao Zijiu Dang(Metallurgy school, University of science and technology beijing, beijing 100083, china) Metallurgy school University of Science and Technology Beijing Beijing 100083 China

A wide ductility trough covering from 700 to 1100 is observed in the curve of Reduction of Area (RA) *** for 16MnCr5 pinion steel. At 750℃, corresponding to the minimum of RA, it is grain boundary slidingthat controls its hot ductility rather than usual Deforming Induced Ferrite (DIF), which can only appear just below750℃ and slightly improve hot ductility. The volume fraction of ferrite is dependent on the strain and strain *** a critical strain must be necessary for formation of DIF then with strain rate increasing, the volume fractionof DIF decreases but RA is elevated. In the γ phase region, hot ductility is seriously deteriorated because of grainboundary sliding promoted by oxidcs and sulfides at the grain boundary and recovered because of dynamic recrystal-lization at higher temperature; when strain rate increases, ductility is improved as there is insufficient time for cracksto propagate along the γ grain boundary as well as dynamically precipitating, and ductility trough becomes narrowerbecause the temperature for onset of dynamic recrystallization decreases. In addition, γ→α phase transformationintroduced by temperature drop before the tensile test encourages precipitation of AlN and impairs ductility.

关键词： hot ductility deforming induced ferrite grain boundary sliding precipitates