Based on Reddy higher-order shear deformation theory, a general refined shell theory suitable to nonlinear analysis of tire structure is developed in this paper. The piece-wise Rayleigh-Ritz procedure and Bezier polyn...Based on Reddy higher-order shear deformation theory, a general refined shell theory suitable to nonlinear analysis of tire structure is developed in this paper. The piece-wise Rayleigh-Ritz procedure and Bezier polynomials are applied to analyze deformations and stress distributions of the multlayered tire subjected to uniform inflation in detail. Furthermore, 3-dimension FEM analysis of laminated tire by standard software ANSYS is adopted to compare with the present model. It is demonstrated that both two solutions are in fairly good agreement.展开更多
Dissociation of molecular hydrogen （H2） is extensively studied to understand the mechanism of hydrogenation reactions. In this study, H2 dissociation by Aul-doped closed-shell titanium oxide cluster anions AuTi3O7 a...Dissociation of molecular hydrogen （H2） is extensively studied to understand the mechanism of hydrogenation reactions. In this study, H2 dissociation by Aul-doped closed-shell titanium oxide cluster anions AuTi3O7 and AuTi3O8 has been identified by mass spectrometry and quantum chemistry calculations. The clusters were generated by laser ablation and mass- selected to react with H2 in art ion trap reactor. In the reaction of AuTi3O8 with H2, the ion pair Au＋-O22 rather than Au＋-O2 is the active site to promote H2 dissociation. This finding is in contrast with the previous result that the lattice oxygen is usually the reactive oxygen species in H2 dissociation. The higher reactivity of the peroxide species is further supported by frontier molecular orbital analysis. This study provides new insights into gold catalysis involving H2 activation and dissociation.展开更多
A few open-shell molecules are taken as examples in order to examine the performance of the open-shell perturbation theory for electron correlation(J Chem Theory Comput,2009,5:931–936).The convergence of the perturba...A few open-shell molecules are taken as examples in order to examine the performance of the open-shell perturbation theory for electron correlation(J Chem Theory Comput,2009,5:931–936).The convergence of the perturbation series is shown to be stable for the doublet state of NH2 at both the equilibrium and stretched geometries.The equilibrium bond lengths,and harmonic and anharmonic vibrational frequencies are calculated for NO(X2),OH(X2),CH(X2)and NH(X2)with different second-order perturbation theories at the cc-pVDZ,cc-pVTZ and cc-pVQZ levels.The ground state energies of BeF(X2+), MgH(X2+)and the HCCl triplet state have also been computed with various perturbation theories and compared with configuration interaction with single and double excitations(CISD)and CISD+Davidson correction.The energy difference between the formaldehyde(H2CO + )and hydroxymethylene(HCOH+)radical cations has been computed.Our perturbation theory predicts correctly that H2CO + is more stable than HCOH+.However,calculations using UMP2,CASPT2,the Z-averaged perturbation theory and restricted Mφller–Plesset theory fail even to produce the correct sign of the energy difference.展开更多
In the present work, analytical solutions for laminated composite doubly curved panels on rectangular plan form undergoing small deformations and subjected to uniformly distributed transverse load have been obtained. ...In the present work, analytical solutions for laminated composite doubly curved panels on rectangular plan form undergoing small deformations and subjected to uniformly distributed transverse load have been obtained. The problem is formulated using first order shear deformation theory. The spatial descretization of the linear differential equations is carried out using fast converging finite double Chebyshev series. The effect of panel thickness, curvature, boundary conditions, lamination scheme as well as material property on the static response of panel has been investigated in detail.展开更多
文摘Based on Reddy higher-order shear deformation theory, a general refined shell theory suitable to nonlinear analysis of tire structure is developed in this paper. The piece-wise Rayleigh-Ritz procedure and Bezier polynomials are applied to analyze deformations and stress distributions of the multlayered tire subjected to uniform inflation in detail. Furthermore, 3-dimension FEM analysis of laminated tire by standard software ANSYS is adopted to compare with the present model. It is demonstrated that both two solutions are in fairly good agreement.
基金supported by the National Natural Science Foundation of China(No.21573246,No.21773253,and No.21773254)the Beijing Natural Science Foundation(2172059)the Youth Innovation Promotion Association,Chinese Academy of Sciences(2016030)
文摘Dissociation of molecular hydrogen （H2） is extensively studied to understand the mechanism of hydrogenation reactions. In this study, H2 dissociation by Aul-doped closed-shell titanium oxide cluster anions AuTi3O7 and AuTi3O8 has been identified by mass spectrometry and quantum chemistry calculations. The clusters were generated by laser ablation and mass- selected to react with H2 in art ion trap reactor. In the reaction of AuTi3O8 with H2, the ion pair Au＋-O22 rather than Au＋-O2 is the active site to promote H2 dissociation. This finding is in contrast with the previous result that the lattice oxygen is usually the reactive oxygen species in H2 dissociation. The higher reactivity of the peroxide species is further supported by frontier molecular orbital analysis. This study provides new insights into gold catalysis involving H2 activation and dissociation.
基金supported by the National Natural Science Foundation of China (20473011, 20773011 and 20625311)
文摘A few open-shell molecules are taken as examples in order to examine the performance of the open-shell perturbation theory for electron correlation(J Chem Theory Comput,2009,5:931–936).The convergence of the perturbation series is shown to be stable for the doublet state of NH2 at both the equilibrium and stretched geometries.The equilibrium bond lengths,and harmonic and anharmonic vibrational frequencies are calculated for NO(X2),OH(X2),CH(X2)and NH(X2)with different second-order perturbation theories at the cc-pVDZ,cc-pVTZ and cc-pVQZ levels.The ground state energies of BeF(X2+), MgH(X2+)and the HCCl triplet state have also been computed with various perturbation theories and compared with configuration interaction with single and double excitations(CISD)and CISD+Davidson correction.The energy difference between the formaldehyde(H2CO + )and hydroxymethylene(HCOH+)radical cations has been computed.Our perturbation theory predicts correctly that H2CO + is more stable than HCOH+.However,calculations using UMP2,CASPT2,the Z-averaged perturbation theory and restricted Mφller–Plesset theory fail even to produce the correct sign of the energy difference.
文摘In the present work, analytical solutions for laminated composite doubly curved panels on rectangular plan form undergoing small deformations and subjected to uniformly distributed transverse load have been obtained. The problem is formulated using first order shear deformation theory. The spatial descretization of the linear differential equations is carried out using fast converging finite double Chebyshev series. The effect of panel thickness, curvature, boundary conditions, lamination scheme as well as material property on the static response of panel has been investigated in detail.
