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 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
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 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
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
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
A single set of vertically aligned cracks embedded in a purely isotropic background may be con- sidered as a long-wavelength effective transversely iso- tropy (HTI) medium with a horizontal symmetry axis. The crack-...A single set of vertically aligned cracks embedded in a purely isotropic background may be con- sidered as a long-wavelength effective transversely iso- tropy (HTI) medium with a horizontal symmetry axis. The crack-induced HTI anisotropy can be characterized by the weakly anisotropic parameters introduced by Thomsen. The seismic scattering theory can be utilized for the inversion for the anisotropic parameters in weakly aniso- tropic and heterogeneous HTI media. Based on the seismic scattering theory, we first derived the linearized PP- and PS-wave reflection coefficients in terms of P- and S-wave impedances, density as well as three anisotropic parameters in HTI media. Then, we proposed a novel Bayesian Mar- kov chain Monte Carlo inversion method of PP- and PS- wave for six elastic and anisotropic parameters directly. Tests on synthetic azimuthal seismic data contaminated by random errors demonstrated that this method appears more accurate, anti-noise and stable owing to the usage of the constrained PS-wave compared with the standards inver- sion scheme taking only the PP-wave into account.展开更多
Based on vibration analysis, single-layered graphene sheet (SLGS) with multiple attached nanoparticles is developed as nanoscale mass sensor in thermal environments. Graphene sensors are assumed to be in simplysuppo...Based on vibration analysis, single-layered graphene sheet (SLGS) with multiple attached nanoparticles is developed as nanoscale mass sensor in thermal environments. Graphene sensors are assumed to be in simplysupported configuration. Based on the nonlocal plate the- ory which incorporates size effects into the classical theory, closed-form expressions lot the frequencies and relative fre- quency shills of SLGS-based mass sensor are derived using the Galerkin method. The suggested model is justified by a good agreement between the results given by the present model and available data in literature. The effects of tem- perature difference, nonlocal parameter, the location of the nanoparticle and the number of nanoparticles on the relative frequency shift of the mass sensor are also elucidated. The obtained results show that the sensitivity of the SLGS- based mass sensor increases with increasing temperature difference.展开更多
A novel model was developed to theoretically evaluate the 02 adsorption on H-terminated Si(001)-(2×2×1) surface. The periodic boundary condition, the ultrasoft pseudopotentials technique based on density...A novel model was developed to theoretically evaluate the 02 adsorption on H-terminated Si(001)-(2×2×1) surface. The periodic boundary condition, the ultrasoft pseudopotentials technique based on density functional theory (DFT) with generalized gradient approxi,natior, (GGA) functional were applied in our ab initio calculations. By analyzing bonding energy oil site, the favourable adsorption site was determined. The calculations also predicted that the adsorption products should be Si=O and H2O. This theoretical study snpported the reaction mechanism provided by Kovalev et al, The results were also a base for further investigation of some more complex systems such as the oxida.tion on porous silicon surface.展开更多
This paper extends Le van's work to the case of nonlinear problem and the complicated configuration. The wrinkling stress distribution and the pressure effects are also included in our analysis. Pseudo-beam method is...This paper extends Le van's work to the case of nonlinear problem and the complicated configuration. The wrinkling stress distribution and the pressure effects are also included in our analysis. Pseudo-beam method is presented based on the inflatable beam theory to model the inflatable structures as a set of inflatable beam elements with a prestressed state. In this method, the discretized nonlinear equations are given based upon the virtual work principle with a 3-node Timoshenko's beam model. Finite element simulation is performed by using a 3-node BEAM189 element incorporating ANSYS nonlinear program. The pressure effect is equivalent included in our method by modifying beam element cross-section parameters related to pressure. A benchmark example, the bending case of an inflatable cantilever beam, is performed to verify the accuracy of our proposed method. The comparisons reveal that the numerical results obtained with our method are close to open published analytical and membrane finite element results. The method is then used to evaluate the whole buckling and the loadcarrying characteristics of an inflatable support frame subjected to a compression force. The wrinkling stress and region characteristics are also shown in the end. This method gives better convergence characteristics, and requires much less computation time. It is very effective to deal with the whole load-carrying ability analytical problems for large scale inflatable structures with complex configuration.展开更多
Rhodium-catalyzed cycloaddition reaction was calculated by density functional theory M06-2X method to directly synthesize benzoxepine and coumarin derivatives.In this work,we conducted a computational study of two com...Rhodium-catalyzed cycloaddition reaction was calculated by density functional theory M06-2X method to directly synthesize benzoxepine and coumarin derivatives.In this work,we conducted a computational study of two competitive mechanisms in which the carbon atom of acetylene or carbon monoxide attacked and inserted from two different directions of the six-membered ring reactant to clarify the principle characteristics of this transformation.The calculation results reveal that:(i)the insertion process of alkyne or carbon monoxide is the key step of the reaction;(ii)for the(5+2)cycloaddition reaction of acetylene,higher energy is required to break the Rh−O bond of the reactant,and the reaction tends to complete the insertion from the side of the Rh−C bond;(iii)for the(5+1)cycloaddition of carbon monoxide,both reaction paths have lower activation free energy,and the two will generate a competition mechanism.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.
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.
基金sponsorship of the National Natural Science Foundation of China (No.41674130)the National Basic Research Program of China (973 Program,Nos.2013CB228604,2014CB239201)+1 种基金the National Oil and Gas Major Projects of China (Nos.2016ZX05027004-001,2016ZX05002005-009)the Fundamental Research Funds for the Central Universities (15CX08002A) for their funding in this research
文摘A single set of vertically aligned cracks embedded in a purely isotropic background may be con- sidered as a long-wavelength effective transversely iso- tropy (HTI) medium with a horizontal symmetry axis. The crack-induced HTI anisotropy can be characterized by the weakly anisotropic parameters introduced by Thomsen. The seismic scattering theory can be utilized for the inversion for the anisotropic parameters in weakly aniso- tropic and heterogeneous HTI media. Based on the seismic scattering theory, we first derived the linearized PP- and PS-wave reflection coefficients in terms of P- and S-wave impedances, density as well as three anisotropic parameters in HTI media. Then, we proposed a novel Bayesian Mar- kov chain Monte Carlo inversion method of PP- and PS- wave for six elastic and anisotropic parameters directly. Tests on synthetic azimuthal seismic data contaminated by random errors demonstrated that this method appears more accurate, anti-noise and stable owing to the usage of the constrained PS-wave compared with the standards inver- sion scheme taking only the PP-wave into account.
文摘Based on vibration analysis, single-layered graphene sheet (SLGS) with multiple attached nanoparticles is developed as nanoscale mass sensor in thermal environments. Graphene sensors are assumed to be in simplysupported configuration. Based on the nonlocal plate the- ory which incorporates size effects into the classical theory, closed-form expressions lot the frequencies and relative fre- quency shills of SLGS-based mass sensor are derived using the Galerkin method. The suggested model is justified by a good agreement between the results given by the present model and available data in literature. The effects of tem- perature difference, nonlocal parameter, the location of the nanoparticle and the number of nanoparticles on the relative frequency shift of the mass sensor are also elucidated. The obtained results show that the sensitivity of the SLGS- based mass sensor increases with increasing temperature difference.
文摘A novel model was developed to theoretically evaluate the 02 adsorption on H-terminated Si(001)-(2×2×1) surface. The periodic boundary condition, the ultrasoft pseudopotentials technique based on density functional theory (DFT) with generalized gradient approxi,natior, (GGA) functional were applied in our ab initio calculations. By analyzing bonding energy oil site, the favourable adsorption site was determined. The calculations also predicted that the adsorption products should be Si=O and H2O. This theoretical study snpported the reaction mechanism provided by Kovalev et al, The results were also a base for further investigation of some more complex systems such as the oxida.tion on porous silicon surface.
基金supported by the Specialized Fund for the Doctoral Program of Higher Education of China (200802131046)China Postdoctoral Science Foundation Funded Major Project (200801290)+1 种基金Development Program of Outstanding Young Teachers in Harbin Institute of Technology (HITQNJS.2008.004)Specialized Fund for Innovation Talents of Science and Technology in Harbin (2008RFQXG057).
文摘This paper extends Le van's work to the case of nonlinear problem and the complicated configuration. The wrinkling stress distribution and the pressure effects are also included in our analysis. Pseudo-beam method is presented based on the inflatable beam theory to model the inflatable structures as a set of inflatable beam elements with a prestressed state. In this method, the discretized nonlinear equations are given based upon the virtual work principle with a 3-node Timoshenko's beam model. Finite element simulation is performed by using a 3-node BEAM189 element incorporating ANSYS nonlinear program. The pressure effect is equivalent included in our method by modifying beam element cross-section parameters related to pressure. A benchmark example, the bending case of an inflatable cantilever beam, is performed to verify the accuracy of our proposed method. The comparisons reveal that the numerical results obtained with our method are close to open published analytical and membrane finite element results. The method is then used to evaluate the whole buckling and the loadcarrying characteristics of an inflatable support frame subjected to a compression force. The wrinkling stress and region characteristics are also shown in the end. This method gives better convergence characteristics, and requires much less computation time. It is very effective to deal with the whole load-carrying ability analytical problems for large scale inflatable structures with complex configuration.
基金This work was supported by the Natural Science Foundation of Gansu Province(20JR5RA479)the Outstanding Youth Research Program of Lanzhou University of Arts and Sciences(2018JCQN008).
文摘Rhodium-catalyzed cycloaddition reaction was calculated by density functional theory M06-2X method to directly synthesize benzoxepine and coumarin derivatives.In this work,we conducted a computational study of two competitive mechanisms in which the carbon atom of acetylene or carbon monoxide attacked and inserted from two different directions of the six-membered ring reactant to clarify the principle characteristics of this transformation.The calculation results reveal that:(i)the insertion process of alkyne or carbon monoxide is the key step of the reaction;(ii)for the(5+2)cycloaddition reaction of acetylene,higher energy is required to break the Rh−O bond of the reactant,and the reaction tends to complete the insertion from the side of the Rh−C bond;(iii)for the(5+1)cycloaddition of carbon monoxide,both reaction paths have lower activation free energy,and the two will generate a competition mechanism.