The FCSE controlling equation of pinned thinwalled curve box was derived and the indeterminate problem of continuous thin-walled curve box with diaphragm was solved based on flexibility theory. With Bayesian statistic...The FCSE controlling equation of pinned thinwalled curve box was derived and the indeterminate problem of continuous thin-walled curve box with diaphragm was solved based on flexibility theory. With Bayesian statistical theory,dynamic Bayesian error function of displacement parameters of indeterminate curve box was founded. The corresponding formulas of dynamic Bayesian expectation and variance were deduced. Combined with one-dimensional Fibonacci automatic search scheme of optimal step size,the Powell optimization theory was utilized to research the stochastic identification of displacement parameters of indeterminate thin-walled curve box. Then the identification steps were presented in detail and the corresponding calculation procedure was compiled. Through some classic examples,it is obtained that stochastic performances of systematic parameters and systematic responses are simultaneously deliberated in dynamic Bayesian error function. The one-dimensional optimization problem of the optimal step size is solved by adopting Fibonacci search method. And the Powell identification of displacement parameters of indeterminate thin-walled curve box has satisfied numerical stability and convergence,which demonstrates that the presented method and the compiled procedure are correct and reliable.During parameters鈥？iterative processes,the Powell theory is irrelevant with the calculation of finite curve strip element（FCSE） partial differentiation,which proves high computation effciency of the studied method.展开更多
The plane-wave pseudopotential function method, based on density-functional theory, has been used to calculate the adsorption, electronic band structures, orbitals and optical absorption spectrum of [Fe（CN）6]^4- on ...The plane-wave pseudopotential function method, based on density-functional theory, has been used to calculate the adsorption, electronic band structures, orbitals and optical absorption spectrum of [Fe（CN）6]^4- on TiOz anatase（101） surface. Our calculations reveal that the surface-modified anatase system has large adsorption energy and a much narrower band gap. [Fe（CN）6]^4- adsorption on the （101） surface could lead to a large red shift of the anatase optical absorption threshold, which extends into a visible region significantly. The calculated results are in agreement with the experiment and other theoretical studies reasonably. It is very important for the understanding and further development ofphotovoltaic materials that are active under visible light.展开更多
We have investigated late time acceleration for a spatially fiat dust filled Universe in Brans- Dicke theory in the presence of a positive cosmological constant A. Expressions for Hubble＇s constant, luminosity distan...We have investigated late time acceleration for a spatially fiat dust filled Universe in Brans- Dicke theory in the presence of a positive cosmological constant A. Expressions for Hubble＇s constant, luminosity distance and apparent magnitude have been obtained for our model. The theoretical results are compared with observed values of the latest 287 high redshift （0.3 ≤ z ≤1.4） Type Ia supernova data taken from the Union 2.1 compilation to estimate present values of matter and dark energy parame- ters, （Ωm）0 and （ΩA）0. We have also estimated the present value of Hubble＇s constant H0 in light of an updated sample of Hubble parameter measurements including 19 independent data points. The results are found to be in good agreement with recent astrophysical observations. We also calculated various physical parameters such as matter and dark energy densities, present age of the Universe and decelera- tion parameter. The value for Brans-Dicke-coupling constant ω is set to be 40 000 based on accuracy of solar system tests and recent experimental evidence.展开更多
The reaction abilities of structural units in Fe-C binary melts over a temperature range above the liquidus lines have been evaluated by a thermodynamic model for calculating the mass action concentrations Ni of struc...The reaction abilities of structural units in Fe-C binary melts over a temperature range above the liquidus lines have been evaluated by a thermodynamic model for calculating the mass action concentrations Ni of structural units in Fe-C binary melts based on the atom-molecule coexistence theory （AMCT）, i.e., the AMCT-N/model, through comparing with the predicted activities aR.i of both C and Fe by 14 collected models from the literature at four temperatures of 1833, 1873, 1923, and 1973 K. Furthermore, the Raoultian activity coefficient γC0 of in infinitely dilute Fe-C binary melts and the standard molar Gibbs free energy change △solG%m,Cdis（1）→[C]W[C]=1.0 of dissolved liquid C for forming w[C] as 1.0 in Fe-C binary melts referred to 1 mass% of C as reference state have also been determined to be valid. The determined activity coefficient In γC of C and activity coefficient In TEe of Fe including temperature effect for Fe-C binary melts can be described by a quadratic polynomial function and a cubic polynomial function, respectively.展开更多
The optimized molecular structure and harmonic vibrational frequencies of a 1,4-bis [ 2-（4-pyridyl）ethenyl]- benzene（BPENB） molecule were calculated via five popular density functional theory（DFI＇） methods. On ...The optimized molecular structure and harmonic vibrational frequencies of a 1,4-bis [ 2-（4-pyridyl）ethenyl]- benzene（BPENB） molecule were calculated via five popular density functional theory（DFI＇） methods. On the basis of the comparison between calculated and experimental results, it is concluded that the B3PW91 and B3LYP methods are superior to the others in optimizing structures, and the BPW91 method reproduces the observed fundamental fre-quencies most satisfactorily.展开更多
共价键均裂在含能分子的热分解过程中普遍存在,因此极为重要.然而,以往的理论研究通常用键能(ΔH,BDE)估算均裂能垒,因忽略了熵效应,必然造成较大误差.采用对称破缺密度泛函方法(BS-UB3LYP/6-311+G**),对含能分子3-硝基-1,2,4-三唑-5-酮...共价键均裂在含能分子的热分解过程中普遍存在,因此极为重要.然而,以往的理论研究通常用键能(ΔH,BDE)估算均裂能垒,因忽略了熵效应,必然造成较大误差.采用对称破缺密度泛函方法(BS-UB3LYP/6-311+G**),对含能分子3-硝基-1,2,4-三唑-5-酮(NTO)的热分解机理进行了系统研究和梳理,计算了共价键均裂的过渡态及能垒.结果表明,C—NO_(2)键均裂和随后的自由基复合是最优途径,能垒为216.9 k J·mol^(-1)(523 K).随后产生的NO自由基通过多次“复合-均裂”过程促进三唑中间体开环,分解为HNCO,N_(2)O和CO等小分子,它们相互反应又生成NO_(2),N_(2)和CO_(2).这些分解产物与诸多实验观测结果一致.展开更多
Accident causation analysis is of great importance for accident prevention.In order to improve the aviation safety,a new analysis method of aviation accident causation based on complex network theory is proposed in th...Accident causation analysis is of great importance for accident prevention.In order to improve the aviation safety,a new analysis method of aviation accident causation based on complex network theory is proposed in this paper.Through selecting 257 accident investigation reports,45 causative factors and nine accident types are obtained by the three-level coding process of the grounded theory,and the interaction of these factors is analyzed based on the“2-4”model.Accordingly,the aviation accident causation network is constructed based on complex network theory which has scale-free characteristics and small-world properties,the characteristics of causative factors are analyzed by the topology of the network,and the key causative factors of the accidents are identified by the technique for order of preference by similarity to ideal solution(TOPSIS)method.The comparison results show that the method proposed in this paper has the advantages of independent of expert experience,quantitative analysis of accident causative factors and statistical analysis of a lot of accident data,and it has better applicability and advancement.展开更多
The phenomenon of gamma-ray burst （GRB） spectral lags is very common, but a definitive explanation has not yet been given. From a sample of 82 GRB pulses we find that the spectral lags are correlated with the pulse ...The phenomenon of gamma-ray burst （GRB） spectral lags is very common, but a definitive explanation has not yet been given. From a sample of 82 GRB pulses we find that the spectral lags are correlated with the pulse widths, however, there is no correlation between the relative spectral lags and the relative pulse widths. We suspect that the correlations between spectral lags and pulse widths might be caused by the Lorentz factor of the GRBs concerned. Our analysis on the relative quantities suggests that the intrinsic spectral lag might reflect other aspect of pulses than the aspect associated with the dynamical time of shocks or that associated with the time delay due to the curvature effect.展开更多
In this study, we developed a general method to analytically tackle a kind of movable boundary problem from the viewpoint of energy variation. Having grouped the adhesion of a micro-beam, droplet and carbon nanotube ...In this study, we developed a general method to analytically tackle a kind of movable boundary problem from the viewpoint of energy variation. Having grouped the adhesion of a micro-beam, droplet and carbon nanotube （CNT） ring on a substrate into one framework, we used the developed line of reasoning to investigate the adhesion behaviors of these systems. Based upon the derived governing equations and transversality conditions, explicit solutions involving the critical parameters and morphologies for the three systems are successfully obtained, and then the parameter analogies and common characteristics of them are thor- oughly investigated. The presented method has been verified via the concept of energy release rate in fracture mechanics. Our analyses provide a new approach for exploring the mechanism of different systems with similarities as well as for understanding the unity of nature. The analysis results may be beneficial for the design of nano-structured materi- als, and hold potential for enhancing their mechanical, chemical, optical and electronic properties.展开更多
In order to determine the structures of Si（111）-√7 √3-In surfaces and to understand their electronic properties, we construct six models of both hexagonal and rectangular types and perform first-principles calcula...In order to determine the structures of Si（111）-√7 √3-In surfaces and to understand their electronic properties, we construct six models of both hexagonal and rectangular types and perform first-principles calculations. Their scanning tunneling microscopic images and work functions are simulated and compared with experimental results. In this way, the hex-H3＇ and rect-T1 models are identified as the experimental configurations for the hexagonal and rectangular types, respectively. The structural evolution mechanism of the In/Si（lll） surface with indium coverage around 1.0 monolayer is discussed. The 4×1 and -√7× √3 phases are suggested to have two different types of evolution mechanisms, consistent with experimental results.展开更多
Using first-principle calculations, we investigate the mechanical, structural, and electronic properties and formation energy of 25 kinds of Ⅲ–V binary monolayers in detail. A relative radius of the binary compound ...Using first-principle calculations, we investigate the mechanical, structural, and electronic properties and formation energy of 25 kinds of Ⅲ–V binary monolayers in detail. A relative radius of the binary compound according to the atomic number in the periodic table is defined, and based on the definition, the 25 kinds of Ⅲ–V binary compounds are exactly located at a symmetric position in a symmetric matrix. The mechanical properties and band gaps are found to be very dependent on relative radius, while the effective mass of holes and electrons are found to be less dependent. A linear function between Young’s modulus and formation energy is fitted with a linear relation in this paper. The change regularity of physical properties of B–V(V = P, As, Sb, Bi) and Ⅲ–N(Ⅲ = Al, Ga, In, Tl) are found to be very different from those of other Ⅲ–V binary compounds.展开更多
基金supported by the National Natural Science Foundation of China (10472045, 10772078 and 11072108)the Science Foundation of NUAA(S0851-013)
文摘The FCSE controlling equation of pinned thinwalled curve box was derived and the indeterminate problem of continuous thin-walled curve box with diaphragm was solved based on flexibility theory. With Bayesian statistical theory,dynamic Bayesian error function of displacement parameters of indeterminate curve box was founded. The corresponding formulas of dynamic Bayesian expectation and variance were deduced. Combined with one-dimensional Fibonacci automatic search scheme of optimal step size,the Powell optimization theory was utilized to research the stochastic identification of displacement parameters of indeterminate thin-walled curve box. Then the identification steps were presented in detail and the corresponding calculation procedure was compiled. Through some classic examples,it is obtained that stochastic performances of systematic parameters and systematic responses are simultaneously deliberated in dynamic Bayesian error function. The one-dimensional optimization problem of the optimal step size is solved by adopting Fibonacci search method. And the Powell identification of displacement parameters of indeterminate thin-walled curve box has satisfied numerical stability and convergence,which demonstrates that the presented method and the compiled procedure are correct and reliable.During parameters鈥？iterative processes,the Powell theory is irrelevant with the calculation of finite curve strip element（FCSE） partial differentiation,which proves high computation effciency of the studied method.
基金the Scientific and Technology Foundation of Fuzhou University and the Key Project of Fujian Province (2005HZ01-2-6)
文摘The plane-wave pseudopotential function method, based on density-functional theory, has been used to calculate the adsorption, electronic band structures, orbitals and optical absorption spectrum of [Fe（CN）6]^4- on TiOz anatase（101） surface. Our calculations reveal that the surface-modified anatase system has large adsorption energy and a much narrower band gap. [Fe（CN）6]^4- adsorption on the （101） surface could lead to a large red shift of the anatase optical absorption threshold, which extends into a visible region significantly. The calculated results are in agreement with the experiment and other theoretical studies reasonably. It is very important for the understanding and further development ofphotovoltaic materials that are active under visible light.
基金supported by the CGCOST Research Project 789/CGCOST/MRP/14
文摘We have investigated late time acceleration for a spatially fiat dust filled Universe in Brans- Dicke theory in the presence of a positive cosmological constant A. Expressions for Hubble＇s constant, luminosity distance and apparent magnitude have been obtained for our model. The theoretical results are compared with observed values of the latest 287 high redshift （0.3 ≤ z ≤1.4） Type Ia supernova data taken from the Union 2.1 compilation to estimate present values of matter and dark energy parame- ters, （Ωm）0 and （ΩA）0. We have also estimated the present value of Hubble＇s constant H0 in light of an updated sample of Hubble parameter measurements including 19 independent data points. The results are found to be in good agreement with recent astrophysical observations. We also calculated various physical parameters such as matter and dark energy densities, present age of the Universe and decelera- tion parameter. The value for Brans-Dicke-coupling constant ω is set to be 40 000 based on accuracy of solar system tests and recent experimental evidence.
基金This work is supported by the Beijing Natural Science Foundation （Grant No. 2182069） and the National Natural Science Foundation of China （Grant No. 51174186）.
文摘The reaction abilities of structural units in Fe-C binary melts over a temperature range above the liquidus lines have been evaluated by a thermodynamic model for calculating the mass action concentrations Ni of structural units in Fe-C binary melts based on the atom-molecule coexistence theory （AMCT）, i.e., the AMCT-N/model, through comparing with the predicted activities aR.i of both C and Fe by 14 collected models from the literature at four temperatures of 1833, 1873, 1923, and 1973 K. Furthermore, the Raoultian activity coefficient γC0 of in infinitely dilute Fe-C binary melts and the standard molar Gibbs free energy change △solG%m,Cdis（1）→[C]W[C]=1.0 of dissolved liquid C for forming w[C] as 1.0 in Fe-C binary melts referred to 1 mass% of C as reference state have also been determined to be valid. The determined activity coefficient In γC of C and activity coefficient In TEe of Fe including temperature effect for Fe-C binary melts can be described by a quadratic polynomial function and a cubic polynomial function, respectively.
基金Supported by the National Natural Science Foundation of China(No.20473029)the Open Project Program of the Key Labora-tory for Supramolecular Structure and Materials of Ministry of EducationJilin University and the Fund for Doctor of Yantai University.
文摘The optimized molecular structure and harmonic vibrational frequencies of a 1,4-bis [ 2-（4-pyridyl）ethenyl]- benzene（BPENB） molecule were calculated via five popular density functional theory（DFI＇） methods. On the basis of the comparison between calculated and experimental results, it is concluded that the B3PW91 and B3LYP methods are superior to the others in optimizing structures, and the BPW91 method reproduces the observed fundamental fre-quencies most satisfactorily.
文摘共价键均裂在含能分子的热分解过程中普遍存在,因此极为重要.然而,以往的理论研究通常用键能(ΔH,BDE)估算均裂能垒,因忽略了熵效应,必然造成较大误差.采用对称破缺密度泛函方法(BS-UB3LYP/6-311+G**),对含能分子3-硝基-1,2,4-三唑-5-酮(NTO)的热分解机理进行了系统研究和梳理,计算了共价键均裂的过渡态及能垒.结果表明,C—NO_(2)键均裂和随后的自由基复合是最优途径,能垒为216.9 k J·mol^(-1)(523 K).随后产生的NO自由基通过多次“复合-均裂”过程促进三唑中间体开环,分解为HNCO,N_(2)O和CO等小分子,它们相互反应又生成NO_(2),N_(2)和CO_(2).这些分解产物与诸多实验观测结果一致.
基金supported by the Civil Aviation Joint Fund of National Natural Science Foundation of China(No.U1533112)。
文摘Accident causation analysis is of great importance for accident prevention.In order to improve the aviation safety,a new analysis method of aviation accident causation based on complex network theory is proposed in this paper.Through selecting 257 accident investigation reports,45 causative factors and nine accident types are obtained by the three-level coding process of the grounded theory,and the interaction of these factors is analyzed based on the“2-4”model.Accordingly,the aviation accident causation network is constructed based on complex network theory which has scale-free characteristics and small-world properties,the characteristics of causative factors are analyzed by the topology of the network,and the key causative factors of the accidents are identified by the technique for order of preference by similarity to ideal solution(TOPSIS)method.The comparison results show that the method proposed in this paper has the advantages of independent of expert experience,quantitative analysis of accident causative factors and statistical analysis of a lot of accident data,and it has better applicability and advancement.
基金the National Natural Science Foundation of China.
文摘The phenomenon of gamma-ray burst （GRB） spectral lags is very common, but a definitive explanation has not yet been given. From a sample of 82 GRB pulses we find that the spectral lags are correlated with the pulse widths, however, there is no correlation between the relative spectral lags and the relative pulse widths. We suspect that the correlations between spectral lags and pulse widths might be caused by the Lorentz factor of the GRBs concerned. Our analysis on the relative quantities suggests that the intrinsic spectral lag might reflect other aspect of pulses than the aspect associated with the dynamical time of shocks or that associated with the time delay due to the curvature effect.
基金supported by the National Natural Science Foundation of China (11272357 and 11102140)Doctoral Fund of Ministry of Education of China (200804251520 and 20110141120024)Natural Science Foundation of Shandong Province (ZR2009AQ006)
文摘In this study, we developed a general method to analytically tackle a kind of movable boundary problem from the viewpoint of energy variation. Having grouped the adhesion of a micro-beam, droplet and carbon nanotube （CNT） ring on a substrate into one framework, we used the developed line of reasoning to investigate the adhesion behaviors of these systems. Based upon the derived governing equations and transversality conditions, explicit solutions involving the critical parameters and morphologies for the three systems are successfully obtained, and then the parameter analogies and common characteristics of them are thor- oughly investigated. The presented method has been verified via the concept of energy release rate in fracture mechanics. Our analyses provide a new approach for exploring the mechanism of different systems with similarities as well as for understanding the unity of nature. The analysis results may be beneficial for the design of nano-structured materi- als, and hold potential for enhancing their mechanical, chemical, optical and electronic properties.
基金V. ACKNOWLEDGMENTS This work was supported by the National Natural Science Foundation of China （No.20603032, No.20733004, No.21121003, No.91021004, No.20933006）, the National Key Basic Research Program （No.2011CB921400）, the Foundation of National Excellent Doctoral Dissertation of China （No.200736）, the Fundamental Research Funds for the Central Universities （No.WK2340000006 and No.WK2060140005）, and the Shanghai Supercompurer Center, the USTC-HP HPC Project, and the SCCAS.
文摘In order to determine the structures of Si（111）-√7 √3-In surfaces and to understand their electronic properties, we construct six models of both hexagonal and rectangular types and perform first-principles calculations. Their scanning tunneling microscopic images and work functions are simulated and compared with experimental results. In this way, the hex-H3＇ and rect-T1 models are identified as the experimental configurations for the hexagonal and rectangular types, respectively. The structural evolution mechanism of the In/Si（lll） surface with indium coverage around 1.0 monolayer is discussed. The 4×1 and -√7× √3 phases are suggested to have two different types of evolution mechanisms, consistent with experimental results.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.61564002 and 11664005)the Guizhou Normal University Innovation and Entrepreneurship Education Research Center Foundation(Grant No.0418010)the Joint Foundation of Guizhou Normal University(Grant No.7341)
文摘Using first-principle calculations, we investigate the mechanical, structural, and electronic properties and formation energy of 25 kinds of Ⅲ–V binary monolayers in detail. A relative radius of the binary compound according to the atomic number in the periodic table is defined, and based on the definition, the 25 kinds of Ⅲ–V binary compounds are exactly located at a symmetric position in a symmetric matrix. The mechanical properties and band gaps are found to be very dependent on relative radius, while the effective mass of holes and electrons are found to be less dependent. A linear function between Young’s modulus and formation energy is fitted with a linear relation in this paper. The change regularity of physical properties of B–V(V = P, As, Sb, Bi) and Ⅲ–N(Ⅲ = Al, Ga, In, Tl) are found to be very different from those of other Ⅲ–V binary compounds.
