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Accurate studies on the full vibrational energy spectra and molecular dissociation energies for some electronic states of N_(2.molecule

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Science China(phys.cs,Mechanics & Astronomy) 2005年第4期48卷 385-398页

作者： REN Weiyi1,2. SUN Weiguo1, HOU Shilin3 & FENG Hao4.1. Institute of phys.cs, {2. of Chemical Engineering,{2., chengdu 610065, China 2. Institute of Theoretical phys.cs, Xihua Normal university, Nanchong 637002. China 3. Department of phys.cs, China Oceanography university, Qingdao 2.6003, China 4. college of phys.cs,{2., chengdu 610065, China 1. Institute of phys.cs College of Chemical Engineering Sichuan University 610065 Chengdu China 2. Institute of Theoretical phys.cs Xihua Normal University 637002 Nanchong China 3. Department of phys.cs China Oceanography University 266003 Qingdao China 4. college of phys.cs Sichuan University 610065 Chengdu China

It is usually very difficult to directly obtain molecular dissociation energy De and all accurate high-lying vibrational energies for most diatomic electronic states using modern experimental techniques or quantum theories, and it is also very difficult to give accurate analytical expression for diatomic molecular dissociation energy. This study proposes a new analytical formula for obtaining accurate molecular dissociation energy based on the LeRoy and Bernstein’s energy expression in dissociation limit. A set of full vibrational energy spectra for some electronic states of N2.molecule are studied using the algebraic method (AM) suggested recently, and the corresponding accurate molecular dissociation energies are evaluated using the proposed new formula and high-lying AM vibrational energies. The results show that the AM spectra and the new theoretical dissociation energies agree excellently with experimental data, and thereby providing a new physical approach to generating accurate dissociation energies for electronic states of diatomic molecules.

关键词： vibrational energy, dissociation energy, nitrogen molecule, algebraic method.

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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,{2., China 2. college of {4., sichuan university,{2., China college of Chemical Engineering Sichuan University Chengdu China college of phys.cs 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

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Studies on the analytical potential energy function of diatomic molecular ion XY^+ using variational method

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Science China(phys.cs,Mechanics & Astronomy) 2004年第2期47卷 154-164页

作者： LIU Guoyue1,3, SUN Weiguo1,2.& FENG Hao1 1. Institute of phys.cs, sichuan university,{2., China 2. college of Chemical Engineering, sichuan university,{2., China 3. Mianyang Teacher抯 college, Mianyang 62.000, China Correspondence should be addressed to Sun Weiguo (e-mail: weiguosun@*** or guoyueliu@ ***) 1. Institute of phys.cs Sichuan University 610065 Chengdu China 2. Mianyang Teacher's college 621000 Mianyang China 3. college of Chemical Engineering Sichuan University 610065 Chengdu China

A new analytical potential energy function for diatomic molecular ion XY+ is proposed based on the energy consistent method (ECM). The Coulomb potential included in the new ionic potential contains multipole corrections, converges quickly and is variationally, changeable. The new potential and the ECM are applied to variationally studying the potential energies of eight electronic states of several diatomic molecular ions: the A2. state of CO+, the X2. g + state of Li 2.+ , the X2. g + state of He 2.+ , the 12.u state of Na 2.+ , the A2.u state of N 2.+ , the X1∑+ state of KrH+, the X2.+ state of SiO+ and the A2. state of SO+ ion. The present results agree excellently with the experiment-based Rydberg-Klein-Rees (RKR) potentials, and are superior to the commonly used Huxley-Murrell-Sorbie (HMS) analytical potentials, and are better in some cases than some quantum mechanicalab initio potentials in the ionic asymptotic and dissociation regions.

关键词： potential energy, diatomic ion, electronic state, variational method.

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Theoretical analysis and experiment of micromechanics and mechanics-optics coupling of distributed optic-fiber crack sensing

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中国科学：技术科学英文版 2011年第S1期54卷 185-191页

作者： LIU HaoWu 1,2.CHEN Jiang 2.SUN Man 3 & DING Rui 2.1 State Key Laboratory of Hydraulics and Mountain River Engineering,sichuan {2.,{2. 610065,China 2.School of Water Resource Hydropower,sichuan {2.,{2. 610065,China 3 School Electrical Engineering and Information,sichuan {2.,{2. 610065,China sichuan Univ State Key Lab Hydraul & Mt River Engn Chengdu 610065 Peoples R China sichuan Univ Sch Water Resource Hydropower Chengdu 610065 Peoples R China sichuan Univ Sch Elect Engn & Informat Chengdu 610065 Peoples R China

The micromechanical behaviors and mechanics-optics coupling effects of optic-fiber-concrete complex in the distributed optic-fiber sensing concrete-crack technology,which was used in health monitoring of Wu Gorge Bridge on Yangtze River and a large dam successfully,have been investigated.A micromechanical theoretical analysis method and micromechanical frictional contact bi-interface model,as well as a modified optical theoretical analysis method of the mechanics-optics coupling effects are presented.A series of verification experiments,including mechanical experiments and mechanics-optics coupling experiments,have been *** results of micromechanical theoretical analysis and the analysis of the modified theory of mechanics-optics coupling along with mechanical and optical experimental data are shown to be in close *** the micromechanical theory and the modified theory of mechanics-optics coupling with their analysis methods can not only enhance credibility of this novel distributed sensing technology but also provide a way to understand its sensing mechanism and optimize its technical details and system.

关键词： optic-fiber sensing mechanics-optics coupling micromechanics health monitoring concrete structure crack detection

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Energy-Based Prediction of Low Cycle Fatigue Life of High-Strength Structural Steel

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Journal of Iron and Steel Research International 2012年第10期19卷 47-53页

作者： LUO Yun-rong1,2. HUANG Chong-xiang1, GUO Yi2. WANG Qing-yuan1 (1. college of Architecture and Environment, sichuan university,{2., sichuan, China 2. college of Mechanical Engineering, sichuan university of Science and Engineering, Zigong 64.000, sichuan, China) [a] college of Architecture and Environment. sichuan university Chengdu 610065 Sichuan China [b] college of Mechanical Engineering. sichuan university of Science and Engineering Zigong 643000 Sichuan China

Energy-based models for predicting the low-cycle fatigue life of high-strength structural steels are presented. The models are based on energy dissipation during average of cycles, cycles to crack propagation and total cycles to failure. Plastic strain energy per cycle was determined and found as an important characteristic for initiation and propagation of fatigue cracks for high-strength structural steels. Fatigue strain-life curves were generated using plastic energy dissipation per cycle (loop area) and compared with the Coffin-Manson relation. Low cycle fatigue life was found similar from both methods. The material showed Masing-type behavior. The cyclic hysterisis energy per cycle was calculated from cyclic stress-strain parameters. The fracture surfaces of the fatigue samples were characterized by scanning electron microscope and the fracture mechanisms were discussed.

关键词： low cycle fatigue high-strength steel energy-based model fatigue life

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EFFECT OF PAN-MILLING ON RHEOLOGICAL PROPERTIES OF HIGH DENSITY POLYETHYLENE

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Chinese Journal of Polymer Science 2000年第5期18卷 397-403页

作者： Hua Huang Polymer Research Institute, sichuan university, chengdu 610065, China sichuan Univ Polymer Res Inst Chengdu 610065 Peoples R China Shanghai Jiao Tong Univ Sch Chem & Chem Technol Shanghai 200240 Peoples R China

The effect of pan-milling on the rheological properties of high density polyethylene (HDPE) was studied. An innovative milling apparatus, viz. an inlaid pan-mill, was used. Melt indexer, capillary rheometer, Haake Rheocord 90 single-screw extruder and Brabender rheometer were used to evaluate the rheological properties of HDPE. HDPE with higher initial molecular weight and larger particle size was easier to degrade under pan-milling stress, as indicated by the melt index. Pressure oscillation in capillary flow occurred at significantly higher shear stress and shear rate for milled HDPE than for unmilled HDPE. The apparent shear viscosity of HDPE decreased with increasing times of milling. After milling, the flow activation energy decreased and thus the sensitivity of viscosity to temperature was reduced. Die pressure and torque during single screw extrusion were reduced significantly after milling. Plasticizing time as measured in a Brabander mixer decreased markedly with increasing milling times.

关键词： high density polyethylene rheological properties pan-milling

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Land Use of the Three Gorges Reservoir Area and the Effect on Its Landscape Pattern in the Recent 50 Years

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Wuhan university Journal of Natural Sciences 2006年第4期11卷 910-914页

作者： HUANG Zhiqin 1,2.3 , ZHOU Wancun 1 ,ZHOU Jieming 4., ZHU Mingcang 3,5 1. Institute of Mountain Hazards and Environment, Chinese Academy of Sciences , chengdu 61004., sichuan, China 2. Graduate {2. of Chinese Academy of Sciences, Beijing 10004., China 3. sichuan Institute of Land Resource Management, chengdu 61004., sichuan , China 4. Department of Resources and Environment Science, sichuan Normal {2. , chengdu 610061, sichuan, China 5. college of Information Engineering, chengdu {2. of Technology, chengdu 610059, sichuan, China Institute of Mountain Hazards and Environment Chinese Academy of Sciences Chengdu Sichuan China Graduate university of Chinese Academy of Sciences Beijing China sichuan Institute of Land Resource Management Chengdu Sichuan China Department of Resources and Environment Science Sichuan Normal University Chengdu Sichuan China college of Information Engineering Chengdu University of Technology Chengdu Sichuan China

The paper makes detailed analysis on the changing processes of the main types of land use in Three Gorges Reservoir Area through the techniques of RS （Remote Sense） and GIS （Geography Information System）. Based on the theory of landscape ecology, many types of landscape pattern indexes are calculated and made correlation analysis. The results indicate that： in 1995 the ecological environment of Three Gorges Reservoir Area was the most vulnerable in the recent 50 years, but resumed in 2.02. the landscape pattern diversity index, fractal dimension index and fragmentation index has close correlation with the area of land use/cover change （LUCC）. The research also releases that the increase of the cultivated land, grassland and construction land deteriorates the landscape ecological pattern, while the increase of forest land area will help restore the landscape ecological pattern to its original state. The rapid change of grassland is an important index of the change of landscape pattern, because it has the most effect on change of landscape pattern index.

关键词： the Three Gorges Reservoir Area land use/cover change landscape pattern.

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Diamond synthesis from a system of chromium-carbide andNi_(70)Mn_(2.)Co_5 alloy

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Chinese Science Bulletin 1998年第24期43卷 2063-2066页

作者： LI Liangbin 1, JIANG Jinchun 1, HONG Shiming 1, ZHONG Yumao 2.and ZHANG Xinyuan 2.1. Institute of Applied phys.cs, sichuan Union {2., chengdu 610065, China 2. Center for Analysis and Test, sichuan Union {2., chengdu 610065, China Institute of Applied phys.cs Sichuan Union University Chengdu China Center for Analysis and Test Sichuan Union University Chengdu China

In order to ascertain the mechanism of interaction between carbide and metallic catalyst and formation of diamond under high pressure and high temperature, and find a new method to synthesize diamond with special properties, it is necessary to investigate the reaction behavior of different carbides and metallic solvent_catalysts under high pressure and high temperature. A system of Cr-3C-2.powder and Ni 70Mn 2.Co 5 alloy in weight ratio of 1∶6 was treated under 6 0 GPa and 1 500℃ for 2., 30 or 60 min respectively. X_ray diffraction of the samples indicated the Cr 3C 2.decomposed partially after high pressure and temperature treatment, and Cr 7C 3, Cr and diamond formed respectively. There was not any trace of graphite in the samples. The result suggested that the separated carbon atoms could form diamond directly without conversion process of graphite into diamond. The observation of SEI, WDX and EDX also showed that diamond crystals were synthesized in the system, which have perfect surfaces and shapes, with the average grain size of about 4. μm. The properties of the crystals are being investigated.

关键词： chromium_carbide high pressure synthesis diamond.

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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,{2., 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

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A new grid-associated algorithm in the distributed hydrological model simulations

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Science China(Technological Sciences) 2010年第1期53卷 235-241页

作者： XU Rui1,2.HUANG XiaoXue1,LUO Lin1 & LI ShaoCai3 1 State Key Laboratory of Hydraulics and Mountain River Engineering college of Architecture and Environment,{2. {2.,chengdu {4.,China 2.college of Electronic Engineering,Guilin {2. of Electronic Technology,Guilin 54.004.China 3 college of Life Sciences,{2. {2.,chengdu {4.,China 1. State Key Laboratory of Hydraulics and Mountain River Engineering college of Architecture and Environment Sichuan University Chengdu 610065 China2. College of Electronic Engineering Guilin University of Electronic Technology Guilin 541004 China3. College of Life Sciences Sichuan University Chengdu 610065 China

This paper presents a new grid-associated algorithm to improve the performance of a D8 algorithm based distributed hydrological model *** algorithm is based on the well known single-flow D8 algorithm of grid *** algorithm allocates calculation priorities according to the distance between the units and the outlet,then carries out the ergodic computations of the hydrological units according to the priority *** the parallelized algorithm,a standard thread-level shared memory system for parallel programming(OpenMP-Open specifications for Multi Processing) was introduced,and the parallel coding was implemented in C lan-guage.A case study showed that the absolute speed-up ratio of the grid-associated algorithm is 1.64.over the original D8 algorithm,and the linear speed-up ratio of the parallel associated algorithm is 2.4. under 4.*** parallel grid-associated algorithm can be applied to a variety of research fields that use the grid method.

关键词： distributed hydrological model grid-association algorithm OpenMP parallel computing

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