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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, {1. {1. of Technology, {1. 1.0081. china 2. {1. {1. of Education, {1. 1.0044, china) [a]State Key Laboratory of Explosion Science and Technology Beijing Institute of Technology Beijing China [b]beijing {1. of Education Beijing 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.

Theoretical study on thermal decomposition of azoisobutyronitrile in ground state

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Science china {1. 2004年第5期47卷 373-380页

作者： SUN Chengke1.2. ZHAO Hongmei1.& LI Zonghe1.1. Department of {1., {1. Normal University, {1. 1.0875, china 2. Department of {1., Qujing Normal College, Qujing 655000, china 1. Department of chemistry Beijing Normal University 100875 Beijing China 2. Department of {1. Qujing Normal College 655000 Qujing China

The thermal decomposition mechanisms of azoisobutyronitrile (AIBN) in the ground state have been investigated systematically. Based on the potential energy surfaces (PES) of various possible dissociation paths obtained using the semiempirical AM1.method with partial optimization, the density function theory B3LYP/6-31.G* method was employed to optimize the geometric parameters of the reactants, the intermediates, the products and the transition states, which were further confirmed by the vibrational analysis. The obtained results show that the re- action process of the two-bond (three-body) simultaneous cleavage Me2.CN)C─ N=N─ C(CN)Me2. 2.e2.CN)C?+N2.is much more favorable than the reaction process of the two one- bond asynchronous cleavage Me2.CN)CN=N─C(CN)Me2.? Me2.CN)CN=N?+ Me2.CN)C?? Me2.CN)C?+ N2. It was suggested that the electron shrinking effect of double bond (─N=N─) in AIBN and the stabilities of the Me2.CN)C?radical as well as N2.molecule are main factors of leading to the reaction proceeding in the former pathway. The calculation results were consistent with all the experimental facts.

关键词： azoisobutyronitrile, radicals, thermal decomposition, density function theory (DFT).

Mineralogy and crystal structure determination of Mg-fillowite

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Science china Earth Sciences 2005年第5期48卷 635-646页

作者： MA Zhesheng 1., SHI Nicheng 1.& YE Danian 2.1. {1. University of Geosciences, {1. 1.0083, {1. 2. institute of Geology, Chinese Academy of Sciences, {1. 1.002., {1. 1. china University of Geosciences 100083 Beijing China 2. {1. of Geology Chinese Academy of Sciences 100029 Beijing China

Accurate crystal structure determination of complex phosphate Mg-fillowite ? Na2.a(Mn4Mg2.e)7[PO4]6 has been finished. Mg-fillowite occurs in muscovite-pegmatite in the Altay area, Xinjiang, china. It is of the trigonal lattice, with space group R-3, unit cell a=1.51.3(3) nm, c=4.31.1.2. nm, V=8.5736 nm3, Z = 1.. The R-factor of the determination accuracy is R (I > 2. ( I )) = 0.0776. The cationic polyhedra consist of two kinds of structural units: compound col- umn and screw column. In three-dimensional space, they are linked with each other through corner sharing or edge sharing to build the entire structure. There are 45 atoms in an asymmetric unit and 72. atoms in a unit cell. In terms of types and connection manners of the coordination polyhedra, the degree of complicity is rarely seen in all mineral crystal structures. Study of such a structure is significant for the classification of phosphate and the building rule of coordination polyhedra in a complex crystal structure.

关键词： Mg-fillowite, complex phosphate, crystal structure, coordination polyhedron.

Randomization of protein encoding gene during species evolution

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Chinese Science Bulletin 1998年第4期43卷 299-303页

作者： GE Weiwen 1.and HE Fuchu 2.1. {1. of Hygiene and Environment Medicine, Tianjin 300050, {1. 2. {1. of Radiation Medicine, beijing 1.0850, {1. institute of Hygiene and Environment Medicine Tianjin China institute of Radiation Medicine Beijing China

Employing chi_square test, the authors observed the bias of 4 kinds of bases’ locating in 3 codon positions in gene sequence, and proved that there is a positive correlation between higher chi_square value and protein coding structure. By this, the observation that genes undergo progressive reduction in chi_values along evolution direction will reflect the progressive randomization of gene structures and the loss of the characteristics of protein coding sequences. The result proposed that during the evolution of life, genes are unexpectedly degenerating.

关键词： chi_square test gene sequence randomization evolution.

The upper mantle structure of the Tibetan Plateau and its implication for the continent-continent collision

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Science china Earth Sciences 2005年第8期48卷 1158-1164页

作者： WU Qingju1. ZENG Rongsheng1.& ZHAO Wenjin2.1. {1. of Geophysics, {1. Earthquake Administration, {2. 1.0081. {1. 2. {1. of Geology, {1. Academy of Geological Sciences, {2. 1.0037, {1. 1. institute of Geophysics China Earthquake Administration 100081 Beijing China 2. {1. of Geology China Academy of Geological Sciences 100037 Beijing China

The upper mantle structures of Himalayas-Tibet have been obtained from the mi-gration of receiver functions of the teleseismic events recorded by INDEPTH-III. The result of migration imaging shows a dipping interface subducting northward from the depth of 1.0 km to the 41.-km discontinuity underneath southern Tibet. It indicates that the lithospheric mantle of the Indian continent had been detached from the crust and deeply subducted to the upper mantle of Eurasia during the Indo-Eurasian collision. This kind of continent-continent collision process is fundamentally different from the oceanic collision.

关键词： Tibetan Plateau, receiver function, upper mantle structures, Indo-Eurasian collision, dipping interface.

Biasing fluctuation model for directional stepping motion of molecular motor

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Chinese Science Bulletin 1998年第22期43卷 1879-1882页

作者： BAO Jingdong 1.and ZHUO Yizhong 2.1. {1. Meteorological College, {1. 1.0081. {2. 2. {2. institute of Atomic Energy, {1. 1.2.1., {2. beijing Meteorological College Beijing China china {1. of Atomic Energy Beijing China

The biasing fluctuation model with a colored noise is presented to study the directional stepping motion of the molecular motor. The expression of probability current is obtained in the adiabatic approximation. The fo... 详细信息

关键词： molecular motor stepping motion biasing force colored noise Langevin equation.

Existence of the solutions and the attractors for the large-scale atmospheric equations

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Science china Earth Sciences 2006年第6期49卷 650-660页

作者： HUANG Haiyang1.& GUO Boling2.1. Department of Mathematics, {1. Normal University, {1. 1.0875, {2. 2. institute of Applied Physics and Computational Mathematics, beijing 1.0080, {2. 1. Department of Mathematics Beijing Normal University Beijing 100875 China 2. {1. of Applied Physics and Computational Mathematics Beijing 100080 China

In this paper, firstly, the proper function space is chosen, and the proper expression of the operators is introduced such that the complex large-scale atmospheric motion equations can be described by a simple and abstract equation, by which the definition of the weak solution of the atmospheric equations is made. Secondly, the existence of the weak solution for the atmospheric equations and the steady state equations is proved by using the Galerkin method. The existence of the non-empty global attractors for the atmospheric equations in the sense of the Chepyzhov-Vishik’s definition is obtained by constructing a trajectory attractor set of the atmospheric motion equations. The result obtained here is the foundation for studying the topological structure and the dynamical behavior of the atmosphere attractors. Moreover, the methods used here are also valid for studying the other atmospheric motion models.

关键词： atmosphere equations, weak solution, trajectory attractor, global attractor, equilibrium.

Calculating soil moisture by remote sensing and analyzing hydrologic cycle process in the Yellow River basin

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Science china(Technological Sciences) 2004年第z1期47卷 1-13页

作者： YANG Shengtian1.& LIU Changming1. 2.1. School of Environmental Sciences, {1. Normal University, {1. 1.0875, {2. 2. institute of Geographic Science and Natural Resources Research, {1. 1.01.1. {2. beijing Normal Univ Sch Environm Sci Beijing 100875 Peoples R China Inst Geog Sci & Nat Resources Beijing 100101 Peoples R China

Based on the AVHRR pathfinder remote sensing data, soil moisture, precipitation and evaporation during the period of 1.82.1.98, soil moisture of all layers of soil-profile (0—1.m) in the Yellow River basin over the 1. years are calculated by the remote sensing model of calculating soil water. The Yellow River basin is divided into seven subcatchments as control sections at the location of six hydrologic stations (Lanzhou, Toudaoguai, Longmen, Sanmenxia, Huayuankou and Lijin). After calculating soil moisture and obtaining runoff data and precipitation data, the dynamical features of hydrological cycle in the Yellow River basin are analyzed for the period from 1.82.to 1.88 using water balance method. The conclusions are as follows: It is feasible to calculate the soil water on the macro-scale, in the soil profile with temporal continuity by means of remote sensing and survey in land. Some values of the key water cycle factors in the Yellow River are obtained, which include the annual precipitation of 4000 km3, the evapotranspiration of 3000-3500 km3, and the soil moisture transformation of ?500- 500 km3. Consequently, we analyzed the process of the water cycle in the Yellow River over the 1. years, and the results show that the segment upstream of Lanzhou city is a relatively humid region, and the area of internal waters and the reaches of Shanshan is the most desiccated region. Therefore, the runoff in the depth process is intensive and the runoff-generating process is weak in more arid regions.

关键词： the Yellow River, soil moisture, remote sensing, hydrologic cycle.

Three industries and wastewater and COD discharge of beijing

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Journal of Environmental Sciences 2000年第4期12卷 474-477页

作者： WANG Yan 1. WANG Hong rui 2. NING Da tong 2.(1. beijing Municipal Research {1. of Environmental Protection, beijing 1.0037, china 2. {1. of Environmental Sciences, beijing Normal University, beijing 1.0875, china) 北京市环境保护所北京 1 0 0 0 3 北京师范大学北京 1 0 0 875

With the swift development of economy, the water quality of beijing is becoming worse day by day and hampers the sustainable development obviously. In this paper, the current conditions of the municipal wastewater structure in the industrial sectors are analysed and discussed in terms of the indicators, such as direct wastewater\|discharge coefficient, complete wastewater\|discharge coefficient, direct discharge coefficient of COD and complete discharge coefficient of COD, by taking a year of 1.90s as the base year. Some countermeasures are studied and the corresponding recommendations are put forward in order to improve the water environment in beijing. This provides a scientific ground for coordinating the relationship between the aquatic environment and economic growth in this city.

关键词： direct wastewater discharge coefficient (DWDC) complete wastewater discharge coefficient (CWDC) direct discharge coefficient of COD(DDC of COD) complete discharge coefficient of COD (CDC of COD)