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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,{2., chengdu 610065, China 2. college of Physics,{2., 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

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(Physics,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 Physics, college of chemical Engineering,{2., chengdu 610065, China 2. Institute of Theoretical Physics, Xihua Normal university, Nanchong 63.002. China 3. Department of Physics, China Oceanography university, Qingdao 2.6003. China 4. college of Physics,{2., chengdu 610065, China 1. Institute of Physics College of Chemical Engineering Sichuan University 610065 Chengdu China 2. Institute of Theoretical Physics Xihua Normal University 637002 Nanchong China 3. Department of Physics China Oceanography University 266003 Qingdao China 4. college of Physics 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.

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,{3.,{2., sichuan, China 2. college of Mechanical Engineering,{3. of Science and Engineering, Zigong 643.00, 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

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. {3. of Hydraulic Power, sichuan university,{2., P.R.China 2. Northeast Agricultural university, Harbin 15003., 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

Mathematic Expression of Kinetic Compensation Effect and Relationship between the Exothermic Decomposition Temperature and Critical Temperature of Thermal Explosion of Eighty-six Energetic Materials

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含能材料 2001年第1期9卷 8-9页

作者： HU Rong zu 1, YANG De suo 2. ZHANG Jiao qiang 3. (1. Department of Chemistry,Northwest university, Xi′an 710065, China 2. Department of Chemistry and {3. Engineering, Baoji{2. of Arts and Science, Baoji 72.007, China 3. Department of 西北大学陕西西安 710065 宝鸡文理学院陕西 721007 西北工业大学陕西西安 710072

Two relationships are established using the least squares method,between the kinetic parameters (the apparent activation energy and pre exponential constant),and the exothermic decomposition temperature and ther... 详细信息

关键词： critical temperature of thermal explosion decomposition temperature DSC energetic materials.

Discovery of seismites in Upper Sinian stratiform lead-zinc deposits in Dadu River valley, sichuan, China: Implication for ore genesis

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Science China Earth Sciences 2006年第11期49卷 1135-1146页

作者： LIN Fangcheng1,2.& PAN Guitang2.1. Geoscience college, {3.{2. of Technology, {3. 610059, China 2. {3. Institute of Geology and Mineral Resources, {3. 610082. China 1. Geoscience college Chengdu University of Technology Chengdu 610059 China 2. chengdu Institute of Geology and Mineral Resources Chengdu 610082 China

A number of lead-zinc sulphide deposits have been discovered in recent years in dolo- mitic rocks of the Upper Sinian Dengying Formation in the Dadu River valley region, sichuan Province, China. The lead-zinc mineralization is closely associated with a black siliceous exhalite that has been traced over 50 km of strike. This makes Dadu River valley the most extensive stratiform non-ferrous sulphide horizon having been discovered to date in China. In a previous study by the first author (LIN), these deposits were recognised as belonging to the broad spectrum of lead-zinc sedimentary exhala- tive (SEDEX) deposits. In this paper, seismites and seismogenetic structures occurring in close association with the Dadu River valley mineralized zone are described. The close spatial and temporal relationship between the seismites and mineralization provides strong evidence for the hypothesis that the lead-zinc SEDEX deposits formed in direct response to earthquake activities around the Sinian-Cambrian boundary. The earthquakes are postulated to be an effective dynamic mechanism for triggering the upward migration of deep circulating ore fluids along synsedimentary growth faults and their exhalation onto the sea-floor to form the extensive deposits of stratiform lead-zinc sulphide ore.

关键词： seismites, earthquake, lead-zinc deposit, hydrothermal exhalation, Upper Sinian Dengying Age.

Encapsulation of inorganic particles by dispersion polymerization through ultrasonic irradiation

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Science China Chemistry 2005年第6期48卷 545-552页

作者： ZHANG Kai1,2. FU Qiang1, HUANG Yuhong2.& ZHOU Dehui2.1. {3. of Polymer Science and Engineering, sichuan university,{2., China 2. Institute of Structure Mechanics, China Academy of Engineering Physics, Mianyang 62.900, China 1. college of Polymer Science and Engineering Sichuan University 610065 Chengdu China 2. Institute of Structure Mechanics China Academy of Engineering Physics 621900 Mianyang China

The nano-silica/polystyrene composite particles were prepared and characterized according to the following steps. First, the nano-silica particles were pretreated with surfactants under ultrasonic field. Second, the dispersion polymerization of styrene in a water/ethanol (1/6, weight ratio) medium, with poly(N-vinyl pyrrolidone) (PVP) as stabilizer and 2.2.-azobisizobu- tyronitrile (AIBN) as initiator in the presence of nano-silica particles was initiated with N2.purging through ultrasonic irradiation by taking its advantages of multieffect, i.e. dispersion, crushing, activation, and initiation. Finally, the polymerization kinetics characteristics were studied, and the encapsulation of composite particles was investigated with optical microscope, SEM, TEM, FTIR, X-ray photoelectron spectroscopy (XPS), thermogravimetric analysis (TGA), and differential scanning calorimetry (DSC).

关键词： composite particle, dispersion polymerization, ultrasonic irradiation.

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,sichuan{2.,chengdu 610065,China 2.college of Electronic Engineering,Guilin{2. of Electronic Technology,Guilin 541004,China 3.college of Life Sciences,sichuan{2.,chengdu 610065,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 2.42.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

One approach to calculating the solvent reorganization energy of intramolecular electron transfer

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Chinese Science Bulletin 2003年第1期48卷 35-38页

作者： FU Kexiang1,2. LI Xiangyuan1, ZHU Quan1 & LU Shenzhuang1 1. college of chemical Engineering,{2., chengdu 610065, China 2. college of Physics,{2., chengdu 610064, China Correspondence should be addressed to Li Xiangyuan (e-mail: xyli@***) college of chemical Engineering Sichuan University Chengdu 610065 China college of Physics Sichuan University Chengdu 610064 China

On the basis of the electromagnetic field theory and the spherical cavity approximation, the expressions ofGibbs free energies under equilibrium and non-equilibrium solvation conditions are obtained by solving the electrostatic potential equations with boundary conditions. The surface charges produced by the orientational polarization of equi-librium solvation are taken fixed in the case of non-equilibrium situation, for the slow-response of the orientational polarization to electron transfer of the solvent molecules. Anew expression of solvent reorganization energy has beenobtained and this method is applied to the electron transfer systems, NO+/NO, NO2./NO2. and NO2./NO. The solvent reorganization energies have been evaluated.

关键词：分子内电子传递溶剂重排能定向极化自由能电子极化计算方法