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^(13)C NMR spectra of tectonic coals and the effects of stress on structural components

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Science china Earth Sciences 2005年第9期48卷 1418-1437页

作者： JU Yiwen1,2. JIANG Bo1, HOU Quanlin2. WANG Guiliang1 & NI Shanqin2.1. college of Mineral Resource and Geosciences, china University of Mining and Technology, Xuzhou 2.1008, china 2. Laboratory of Computational Geodynamics, college of Geosciences, Graduate School of Chinese Academy of Sciences, Beijing 100049, china 1. college of Mineral Resource and Geosciences China University of Mining and Technology 221008 Xuzhou China 2. Laboratory of Computational Geodynamics College of Geosciences Graduate School of Chinese Academy of Sciences 100049 Beijing China

High-resolution 13C Nuclear Magnetic Resonance (NMR) spectra of different kinds of tectonic coals were obtained using the NMR (CP/MAS+TOSS) method. On the basis of this, after simulation synthesis and division of spectra, the relative contents of carbon functional groups were calculated. Combined with results of Ro, max, XRD testing and element analysis, stress effects on the composition of macromolecular structures in tectonic coals were studied further. The results showed that Ro, max was not only the important index for describing coal rank, but was also effective for estimating the stress effect of tectonic coals. Under tectonic stress ac- tion, Ro, max was the most direct indicator of the coal structure and chemical components. Changes in the stacking Lc of the coal basic structure unit (BSU) and La/Lc parameters could distinguish the temperature and stress effects on metamorphic-deformed environments, and re- flected the degree of structural deformation. Therefore, on the whole, Lc and La/Lc can be used to index of the degree of structural deformation of tectonic coals. In different metamorphic and de- formed environments, different kinds of tectonic coals are formed under structural stress. The changes in characteristics of the macromolecular structure and chemical composition are such that as the increase in structural deformation becomes stronger, from the brittle deformation coal to ductile deformation coal, the ratio of width at the half height of the aromatic carbon and ali- phatic carbon peaks (Hfa/Hfal ) was increased. As carbon aromaticity was raised further, carbon aliphaticity reduced obviously and different compositions of macromolecular structure appeared as a jump and wave pattern except for in wrinkle structure coal, which might result chiefly from stress effects on the macromolecular structure of different kinds of tectonic coals. The macro- moecular changes of wrinkle structure coal are reflected mainly on physical structure. In the metamorphi

关键词： tectonic coal, NMR, macromolecular structure, chemical component, stress effect.

Anisotropic effect on the vibronic reduction factors

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Chinese Science Bulletin 2006年第21期51卷 2553-2558页

作者： QIU Qing-chun1,2.& QIAO Fen1,2.1. Department of Physics and IT, Medical college, Shantou University,Shantou 515041, china 2. Department of Physics, Shantou University, Shantou 515063, china Department of Physics and IT Medical College Shantou University Shantou 515041 China Department of Physics Shantou University Shantou 515063 China

The reduction factors p and q defined by Ham in the Ee JT system and their relation 2.-p=1 have been well accepted and the concept of reduction factors is widely used in the studies of vibronic coupling. However, when the system is under the anisotropic conditions, the reduction factors and their relation will change accordingly. The first-order reduction factors p and q of Ee system were further studied using the method of unitary transformation here. The relation between p and q proposed by Ham was investigated under both conditions of the linear coupling and the anisotropic effects. The result demonstrated that the relation of 2.-p=1 was only correct for the linear vibronic coupling, but not correct when the anisotropic effect was considered. This result suggested that the anisotropic effect influence considerably the reduction factors, and hence the physical properties of materials. Our method could be also applied to other JT systems, especially the highly symmetric JT systems involving C60 molecules.

关键词：电子振动耦合声子交迭 Jahn-Teller效应各向异性

Coupling analysis of unsteady seepage and stress fields in discrete fractures network of rock mass in dam foundation

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Science china(Technological Sciences) 2011年第S1期54卷 133-139页

作者： CHAI JunRui 1,2.& XU WeiSheng 2.1 college of Hydraulic and Environmental Engineering,china Three Gorges University,Yichang 443002.china 2.college of Hydropower Engineering,Xi’an University of Technology,Xi’an 710048,china 1. college of Hydraulic and Environmental Engineering China Three Gorges University Yichang 443002 China2. College of Hydropower Engineering Xi’an University of Technology Xi’an 710048 China

The drag force of water flow through single fracture and the coupling characteristics of seepage and stress in single fracture surface are analyzed,and a three dimensional model of coupled unsteady seepage and stress fields is *** model is used to the analysis of foundation rock mass of a high *** the coupling effects are considered,the changes of boundary heads have less influence on the inner head of rock mass,and the strong permeability of main fractures *** the coupling effects are not considered,the fractures distribution affects the inner head more *** the upstream water head declines,the inner head of dam foundation slightly declines and the hydraulic gradient distribution becomes smoother.A bigger upstream water level declining velocity has a stronger lag effect,meanwhile the values of stress components change more *** the upstream water level declining velocity directly affects the stability of rock mass in dam foundation and we should take into account the above factors to make sure the safety of the dam during reservoir level fluctuation period.

关键词： hydraulic engineering unsteady seepage stress coupling fractures network rock mass

Nonequilibrium solvation theory:Comparison,modification and application

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Chinese Science Bulletin 2003年第10期48卷 965-970页

作者： FU Kexiang1,2. LI Xiangyuan1 & ZHU Quan1 1. college of Chemical Engineering, Sichuan University, Chengdu 610065, china 2. college of Physics, Sichuan University, Chengdu 610065, china college of Chemical Engineering Sichuan University Chengdu China college of Physics Sichuan University Chengdu China

Faults existing in the current theories of non- equilibrium solvation have been clarified in this report. Based on a novel expression of solvation free energy for nonequilibrium, generalized formulations of solvent reor- ganization energy for electron transfer and of solvation shift for spectrum have been established. Furthermore, a new form of solvent reorganization energy for electron transfer in two-sphere case, which greatly differs from the one by Mar- cus, has been deduced. A single-sphere model for solvation shift of spectrum has been put forward both by deducing the generalized formulations and by showing the correct forms of self-energy of reaction field. It has been concluded that the current theories overestimate the solvent reorganization energy and the solvation shift by a factor of about 2. By apply- ing the models established, the discrepancies between the theory and experiments before have been perfectly explained.

关键词：非平衡溶剂理论修正应用电子转移溶剂重构能量反应场溶剂交换

APPLYING PPE MODEL BASED ON RAGA TO CLASSIFYAND EVALUATE SOIL GRADE

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Chinese Geographical Science 2002年第2期12卷 136-141页

作者： FU Qiang1,2. LU Tie guang2. FU Hong2.1. college of Hydraulic Power, Sichuan University, Chengdu 610065, P.R.china 2. Northeast Agricultural University, Harbin 150030, P. R. china) college of Hydraulic Power Sichuan University Chengdu P. R. China Northeast Agricultural University Harbin P. R. China

The research of soil classification and soil grade evaluation is often based on fuzzy theory. So, the traditional method has an inevitable problem about weight matrix which given by some experts, and the final result can be influenced by artificial factors. The essentials of fuzzy synthetically judge is to handle the data of high dimension. That is to reducing the dimension number. The weight matrix in fuzzy theory is corresponding to low dimension projection value of each index. But we can′t define whether the weight matrix given by experts is the best projection value or not. So, the authors apply a new technique of falling dimension named projection pursuit to soil study, through using the improved real coding based accelerating genetic algorithm to optimize the projection direction. Thus, it can transfer multi dimension data into one dimension data, through searching for the optimum projection direction to realize the soil classification and its grade evaluation. The method can avoid the artificial disturbance, and acquire preferably effect. Thus, the paper provides a new method to the research of soil classification and grade evaluation.

关键词： RAGA PPE soil classification soil evaluation

Impact Factors of Energy Productivity in china: An Empirical Analysis

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Chinese Journal of Population,Resources and Environment 2007年第2期5卷 28-33页

作者： Wei Chu1,2. Shen Manhong2.1. college of Economics and Management, Zhejiang Sci-Tech University, Hangzhou Zhejiang 310018, china 2. college of Economics, Zhejiang University, Hangzhou Zhejiang 310017, china college of Economics and Management Zhejiang Sci-Tech University Zhejiang 310018 Hangzhou China college of Economics Zhejiang University Zhejiang 310017 Hangzhou China

This article developed a decomposition model of energy productivity on the basis of the economic growth model. Four factors were considered which may influence china’s energy productivity according to this model: technology improvement, resource allocation structure, industrial structure and institute arrangement. Then, an econometric model was employed to test the four factors empirically on the basis of china’s statistical data from 1978 to 2.04. Results indicated that capital deepening con- tributes the most (2.7%) to energy efficiency improvement, and impact from labor forces (13%) is the weakest one in resource factor; industrial structure (7%) and institute innovation (9.5%) positively improve the energy productivity.

关键词： energy productivity impact factor economic growth china

Application of RAPD technology for identification in three different stocks of Penaeus chinensis

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Acta Oceanologica Sinica 2003年第4期22卷 629-634页

作者： Liu Zhenhui1, Kong Jie 2. Liu Ping2. Deng Jingyao2.1. college of Marine Biology Science, Ocean University of china, Qingdao 2.6003, china 2. Huanghai Sea Fisheries Research Institute, Chinese Academy of Fishery Sciences, Qingdao, 2.6071, china Ocean Univ china Coll Marine Biol Sci Qingdao 266003 Peoples R China Chinese Acad Fishery Sci Huanghai Sea Fisheries Res Inst Qingdao 266071 Peoples R China

The genetic structure of three stocks (K, H and S) of Penaeus chinensis was detected by RAPD method which useed 41 random oligonucleotide primers with 10 bases. Stock K was from the spawning stock of the western coastal waters of the Korea Peninsula, H was from the Huanghai Sea-Bohai Sea stock and S was from the health cultured stock in Jimo, Shandong Province, china. Three genetic markers, F-02.540), OPN-13(800) and OPN-2.(2.00), which could differentiate the three different stocks, have been reported. The basic data for marker assisted selection (MAS) on genetic breeding of Penaeus chinensis are provided.

关键词： Penaeus chinensis RAPD technology genetic marker

Theoretical study on thermal decomposition of azoisobutyronitrile in ground state

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Science china Chemistry 2004年第5期47卷 373-380页

作者： SUN Chengke1,2. ZHAO Hongmei1 & LI Zonghe1 1. Department of Chemistry, Beijing Normal University, Beijing 100875, china 2. Department of Chemistry, Qujing Normal college, Qujing 655000, china 1. Department of Chemistry Beijing Normal University 100875 Beijing China 2. Department of Chemistry 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/6-311G* 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).

Effect of D-allethrin on proteinase activity in the midgut of the spider Pardosa pseudoannulata detected by bulk acoustic wave impedance technique

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Progress in Natural Science:Materials International 2007年第12期17卷 1521-1526页

作者： Wang Zhi1, Fu Xiuqin2. Rao Liqun1 and Lu Xiangyang1(1. college of Bioscience & Biotechnology, Hunan Agriculture University, Changsha 41012., china 2. college of Life Science, Hunan Normal University, Changsha 410081, china) college of Bioscience & Biotechnology Hunan Agriculture University Changsha 410128 China college of Life Science Hunan Normal University Changsha 410081 China

The piezoelectric bulk acoustic wave (BAW) impedance analysis method was employed to monitor in situ the proteinase-catalyzed hydrolyzation of casein and the effect of pesticide D-allethrin on the proteinase activity in the midgut of the spider Pardosa pseudoannulata, and the results obtained were verified by ultraviolet spectroscopy. The hydrolyzation was significantly increased in the presence of low-dose D-allethrin, whereas significantly inhibited in the presence of high-dose D-allethrin, and a correlation was found precisely between the enzyme activity reflected by the final frequency shift after the hydrolyzation and the concentration of D-allethrin, with a significant frequency response observed even at a 1.5×10-5 volume ratio of D-allethrin to distilled water. The present work may have presented a novel method feasible for study on the mechanism of excitability of spiders under low-dose D-allethrin pesticide and quick detection of proteinase activity.

关键词： Pardosa pseudoannulata D-allethrin proteinase activity ultraviolet spectroscopy piezoelectric bulk acoustic wave impedance method.