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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,{2., 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_2.nd HO_2.adicals 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_2.) and triplet O_2.olecule. The CH_3C（O）O_2. can further convert into CH_3C（O）O and HO radicals.

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

Research progress in synthesis and catalysis of polyoxometalates

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Progress in Natural science:Materials International 2005年第5期15卷 385-394页

作者： GONG Yun1, HU Changwen1* and LIANG Hong2.1. Department of Chemistry, School of science, the institute for Chemical Physics,{2., beijing 100081, china 2. Chemical Industry Press, beijing 10002., china) Sch. of Sci Inst. for Chem. Phys. Beijing Inst. of Technol. Beijing 100081 China Chem. Indust. Press Beijing 100029 China

Recent progress in the synthetic chemistry and catalysis of polyoxometalates (POMs) is reviewed. The novel POMs and their derivatives emerging in nearly three years (2.02.2.04) are introduced, including POMs with novel structure, POMs-organic hybrid compounds and host-guest complexes. Our review is focused on the elaboration of POMs' supramolecular chemistry.

关键词： polyoxometalates hybrid host-guest structure supramolecule catalysis.

The mathematical model of wetting angle of heterogeneous nucleation

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science china(Technological sciences) 2004年第4期47卷 391-397页

作者： HUANG Cheng1, SONG Bo1, MAO Jinghong2.& ZHAO Pei3 1. School of Metallurgical and Ecological engineering, University of science and {2. beijing, beijing 100083, china 2. School of Material science, University of science and {2. beijing, beijing 100083, china 3. Central Iron and Steel Research {12., beijing 100081, china School of Metallurgical and Ecological engineering University of Science and Technology Beijing Beijing China School of Material science University of Science and Technology Beijing Beijing China Central Iron and Steel Research institute Beijing China

The heterogeneous nucleation has been analyzed in terms of the thermodynamic theory, and the mathematical model of wetting angle of heterogeneous nucleation has been developed based on the dynamic requirements of hetero- and homogeneous nucleation. With the wetting angel model, the wetting angles of different catalysts in liquid iron have been calculated. The result shows that the wetting angle of most catalysts is smaller than 40, and the value of f() is far less than 1. The wetting angles of TiN, TiC and RE2.3 are smaller, while the wetting angle of MnO is bigger among the ordinary nucleation catalysts. The wetting angles calculated by this model are in agreement with the results of other research work.

关键词： heterogeneous nucleation, mathematical model, wetting angle, undercooling.

Raman Scattering and t-Phase Lattice Vibration of 3% (mole fraction) Y_2._3-ZrO_2

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Journal of Materials science & technology 2004年第5期20卷 485-489页

作者： Xinglun TANG and Xinhua ZHENGSchool of Materials science and engineering,{2., beijing 100081, china Sch. of Mat. Sci. and Eng. Beijing Inst. of Technol. Beijing 100081 China

The Raman spectra of 3% (mole fraction) Y2.3-ZrO2.(3Y) are obtained at different temperature from 77 K to 853 K. The results show that 2.0 cm-1 Eg and 460 cm-1 Eg modes on the spectra shift toward lower wave number with the increase of temperature; meanwhile, the continuity of the Half Width at Half Maximum (HWHM) and wave number (frequency) of Raman bands are broken and t-phase only partially transforms to m-phase at 52. K. Based on the experimental results, this paper discusses the t-phase lattice vibration of 3Y and presents the images of vibration displacement of six Raman-active modes for t-phase of ZrO2. The analysis indicates that there are diversities existing in the displacement of the atomic vibration of Raman-active modes because of their different symmetries at various temperature, which leads to the different change tendencies of Raman bands. Furthermore, the abrupt changes of some Raman-active modes indicating the atomic displacement are assumed to be the condensations of phonon modes in the t→m phase transition.

关键词： Raman scattering Zirconia Phase transition Condensation of phonon

On three-dimensional geological modeling and visualization

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science china Earth sciences 2004年第8期47卷 739-748页

作者： WU Qiang1 & XU Hua2.1. Department of Resource Exploitation engineering, china University of Mining and {2., beijing 100083, china 2. beijing institute of Petrochemical {2., beijing 102.17, china Department of Resource Exploitation engineering China University of Mining and Technology Beijing China beijing institute of Petrochemical {2. Beijing China

The technology of 3D geological modeling will bring about great changes in the methods of geological data acquiring, storing, processing and displaying. However, no perfect or convenient software systems have been developed up to now since the geologic data which re-flect geological entities bear the feature of diversity, uncertainty and complexity. Some supervoxel models, mathematical models of fault and geometrical models of fold have been contrived so as to show the space geometric configuration of the complicated geologic structures. The application-oriented system architecture for 3D geological modeling is established; and a novel design concept based on spatial data processing is also proposed with the technology of solid modeling as its core and the application of models as its objective. Theories and methods for 3D geological modeling will hopefully be enriched and developed. In the light of these theories and methods, a feature-based navigation visualization technique is also put forward in the paper. By integrating geo-database, graphics libraries and KBS with 3D dynamic simulation systems, geologists will be able to capture the partial characteristics and whole structure embodied in the geological data in a direct-viewing, figurative and accurate manner.

关键词： 3D geological modeling,geometrical model,system architecture,visualization

The numerical method for three-dimensional impact with friction of multi-rigid-body system

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science china(Physics,Mechanics & Astronomy) 2006年第1期49卷 102-118页

作者： ZHAO Zhen1,2. LIU Caishan2.& CHEN Bin2.1. beijing institute of Graphic Communication, beijing 102.00, china 2. Department of Mechanics & engineering science, Peking University, beijing 100871, china beijing institute of Graphic Communication Beijing China Department of Mechanics & engineering science Peking University Beijing China

The differential equations for planar impacts reduce to an algebraic form, and can be easily solved. For three dimensional impacts with friction, there is no closed-form solution, and numerical integration is required due to the swerve behavior of tangential impulse during collisions. The dynamic governing equations in the impact process are built up in impulse space based on the Lagrangian equation in this paper. The coefficient of restitution defined by Poisson is used as the condition of impact termination. A valid nu- merical method for solving three-dimensional frictional impact of multi-rigid body system is established. The singular cases of tangential movement in sticking point are especially noticed and analyzed. Several examples are present to reveal the different kinds of tan- gential movement modes varied with the normal impulse during collision.

关键词： multi-rigid body, impact, friction.

A new DNA algorithm to solve graph coloring problem

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Progress in Natural science:Materials International 2007年第6期17卷 733-738页

作者： Jiang Xingpeng1, Li Yin2. Meng Ya3 and Meng Dazhi2.1. National Laboratory of Pattern Recognition,institute of Automation, Chinese Academy of sciences, {2. 100080, china 2. College of Applied sciences, {2. University of technology, {2. 10002., china 3. School of science, beijing institute of technology, beijing 100081, china) National Laboratory of Pattern Recognition Institute of Automation Chinese Academy of Sciences Beijing 100080 China College of Applied sciences Beijing University of Technology Beijing 100022 China School of science Beijing Institute of Technology Beijing 100081 China

Using a small quantity of DNA molecules and little experimental time to solve complex problems successfully is a goal of DNA computing. Some NP-hard problems have been solved by DNA computing with lower time complexity than conventional computing. However, this advantage often brings higher space complexity and needs a large number of DNA encoding molecules. One example is graph coloring problem. Current DNA algorithms need exponentially increasing DNA encoding strands with the growing of problem size. Here we propose a new DNA algorithm of graph coloring problem based on the proof of four-color theorem. This algorithm has good properties of needing a relatively small number of operations in polynomial time and needing a small number of DNA encoding molecules (we need only 6R DNA encoding molecules if the number of regions in a graph is R).

关键词： DNA computing NP-hard problem graph coloring problem.

Analysis for twinning and slip in face-centered cubic crystals under axisymmetric co-deformation

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science china(Technological sciences) 2006年第5期49卷 521-536页

作者： CHEN Zhiyong1,2. CAI Hongnian1, ZHANG Xinming2. WANG Fuchi1 & TAN Chengwen1,3 1. School of Material science and engineering,{2., beijing 100081, china 2. School of Material science and engineering, Central South University, Changsha 410083, china 3. School of Material science and engineering, beijing University of Aeronautics and Astronautics, beijing 100083, china School of Material science and engineering Beijing Institute of Technology Beijing China School of Material science and engineering Central South University Changsha China School of Material science and engineering Beijing University of Aeronautics and Astronautics Beijing China

The maximum work principle of Bishop-Hill was developed to analyze the axisymmetric co-deformation in face-centered cubic crystals (f.c.c.) for twinning on {111} 112.and slip on {111} 110 systems. The influence of ξ , the ratio of critical re- solved shear stress for twinning to slip, on the yield stress states and corresponding active slip or/and twinning systems for orientations in the standard stereographic triangle of cubic crystal was investigated systematically. The Taylor factors and the anisotropy of yield strength for three important orientations [100], [110] and [111] in orientation space were analyzed. It is found that the yield strength asymmetry for the case of axisymmetric de- formation of tension and compression can be explained based on the microscopic theory of crystal plasticity. The concept of orientation factor for twinning ability was proposed and the deformation mechanism map in the orientation space was established for the case of axisymmetric deformation. The deformation texture formation and development of f.c.c. crystals with low stacking fault energy for axisymmetric tension can be explained qualita- tively on the basis of analyzed results.

关键词： twinning slip face-centered cubic crystals axisymmetric co-deformation Bishop-Hill maximum work principle yield strength anisotropy

A note on n-edge chromatic number

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Chinese science Bulletin 1997年第23期42卷 1952-1954页

作者： SUN Liang and ZHANG Zhongfu1. Department of Applied Mathematics, beijing institute of technology, beijing 100081,{2. 2. institute of Applied Mathematics, Lanzhou institute of Railway, Lanzhou 730070,{2. Department of Applied Mathematics Beijing Institute of Technology Beijing China institute of Applied Mathematics Lanzhou Institute of Railway Lanzhou China

ALL graphs appearing in this note are simple. A graph with p vertices and q edges will becalled a (p, q )-graph. The maximum degree of G is denoted by Δ(G).Let n≥2.be an integer. The n-edge chromatic number X_n (G) of a simple graph G is theminimum cardinality of a set of colors with which one can assign the colors to the edges of Gsuch that the edges on a path of length less than or equal to n receive different *** aim of this note is to explore the bounds for X’_n (G) and X’_n (G) + X’_n (G). It is

关键词： graph complement n-edge chromatic number.