We present the numerical simulation results of a model granular assembly formed by spherical particles with tIertzian interaction subjected to a simple shear in the athermal quasi-static limit. The stress-strain curve...We present the numerical simulation results of a model granular assembly formed by spherical particles with tIertzian interaction subjected to a simple shear in the athermal quasi-static limit. The stress-strain curve is shown to separate into smooth, elastic branches followed by a subsequent plastic event. Mode analysis shows that the lowest-frequency vibrational mode is more localized, and eigenvalues and participation ratios of low- frequency modes exhibit similar power-law behavior as the system approaches plastic instability, indicating that the nature of plastic events in the granular system is also a saddle node bifurcation. The analysis of projection and spatial structure shows that over 75% contributions to the non-affine displacement field at a plastic instability come from the lowest-frequency mode, and the lowest-frequency mode is strongly spatially correlated with local plastic rearrangements, inferring that the lowest-frequency mode could be used as a predictor for future plastic rearrangements in the disordered system jammed marginally.展开更多
The Fourier p-element method is an improvement to the finite element method,and is particularly suitable for vibration analysis due to the well-behaved Fourier series.In this paper,an iteration procedure is presented ...The Fourier p-element method is an improvement to the finite element method,and is particularly suitable for vibration analysis due to the well-behaved Fourier series.In this paper,an iteration procedure is presented for solving the resulting nonlinear eigenvalue problem.Three types of Fourier version shape functions are constructed for analyzing the circular shaft torsional vibration,the plate in-plane vibration and annular plate flexural vibration modes,respectively. The numerical results show that this method can achieve higher accuracy and converge much faster than the FEM based on polynomial interpolation,especially for higher mode analysis.展开更多
On the basis of the computed results got by the Gaussian 94 package at B3LYP/6 311++G** level, the reaction mechanism of CH 3O radical with CO has been investigated thoroughly via the vibrational model analysis. And...On the basis of the computed results got by the Gaussian 94 package at B3LYP/6 311++G** level, the reaction mechanism of CH 3O radical with CO has been investigated thoroughly via the vibrational model analysis. And the relationships among the reactants, eight transition states, four intermediates and various products involved this multichannel reaction are elucidated. The vibrational mode analysis shows that the reaction mechanism is reliable.展开更多
According to Kirchhoff-Love's assumptions, this paper establishes linear system of equations for solving eigen frequency constant and corresponding mode shape. Using engineer-ing and numerical analysis software Ma...According to Kirchhoff-Love's assumptions, this paper establishes linear system of equations for solving eigen frequency constant and corresponding mode shape. Using engineer-ing and numerical analysis software Matlab5.2 and method of coefficient determinant searching arithmetic, eigen frequency constant and mode shape of the stator with i.d./ o.d. ratio of 0.1, 0.3, 0.35, 0.6 and different vibration modes are accurately solved and analyzed. By means of Newton interpolation method, contributions of transverse deflection amplitude and vibration energy corresponding to various modes are determined. This paper offers a valid theoretical foundation for the optimum design of the stator of disk-shaped ultrasonic motors. Furthermore, according to results of numerical analysis, several choosing principles of vibration modes are summarized.展开更多
The reaction system of 1-propenyl radical with NO is an ideal model for studying the intermolecular and intramolecular reactions of complex organic free radicals containing C=C double bonds. On the basis of the full o...The reaction system of 1-propenyl radical with NO is an ideal model for studying the intermolecular and intramolecular reactions of complex organic free radicals containing C=C double bonds. On the basis of the full optimization of all species with the Gaussian 98 package at the B3LYP/6- 311＋＋G^＊＊ level, the reaction mechanism was elucidated extensively using the vibrational mode analysis. There are seven reaction pathways and five sets of small molecule end products： CH2O＋CH3CN, CH2CHCN＋H2O, CH3CHO＋HCN, CH3CHO＋HNC, and CH3CCH＋HNO. The channel of C3H5-＋NO→IM1→TS1→IM2→TS2→IM3→TS3→CH3CHO＋HCN is thermodynamically most favorable.展开更多
Utilizing Gaussian94 program package, all species involved in decomposition reactions of o-pyridyl radical were optimized fully at B3LYP/6-311＋＋G^＊＊ level. Intrinsic reaction coordinate calculations were employed ...Utilizing Gaussian94 program package, all species involved in decomposition reactions of o-pyridyl radical were optimized fully at B3LYP/6-311＋＋G^＊＊ level. Intrinsic reaction coordinate calculations were employed to confirm the connections of the transition states and products, and transition states were ascertained by the number of imaginary frequency （0 or 1）. The reaction mechanism was elucidated by the vibrational mode analysis and electronic population analysis, and the reaction rate constants were calculated with transition state theory.展开更多
基金Supported by the National Natural Science Foundation of China under Grant Nos 11272048 and 51239006the European Commission Marie Curie Actions under Grant No IRSES-294976
文摘We present the numerical simulation results of a model granular assembly formed by spherical particles with tIertzian interaction subjected to a simple shear in the athermal quasi-static limit. The stress-strain curve is shown to separate into smooth, elastic branches followed by a subsequent plastic event. Mode analysis shows that the lowest-frequency vibrational mode is more localized, and eigenvalues and participation ratios of low- frequency modes exhibit similar power-law behavior as the system approaches plastic instability, indicating that the nature of plastic events in the granular system is also a saddle node bifurcation. The analysis of projection and spatial structure shows that over 75% contributions to the non-affine displacement field at a plastic instability come from the lowest-frequency mode, and the lowest-frequency mode is strongly spatially correlated with local plastic rearrangements, inferring that the lowest-frequency mode could be used as a predictor for future plastic rearrangements in the disordered system jammed marginally.
文摘The Fourier p-element method is an improvement to the finite element method,and is particularly suitable for vibration analysis due to the well-behaved Fourier series.In this paper,an iteration procedure is presented for solving the resulting nonlinear eigenvalue problem.Three types of Fourier version shape functions are constructed for analyzing the circular shaft torsional vibration,the plate in-plane vibration and annular plate flexural vibration modes,respectively. The numerical results show that this method can achieve higher accuracy and converge much faster than the FEM based on polynomial interpolation,especially for higher mode analysis.
基金ProjectsupportedbytheNationalNaturalScienceFoundationofChina (No .2 96 730 5 ) theNaturalScienceFoundationofShandongProvince (No .Y99B0 1)andtheStateKeyLaboratoryFoundationofCrystalMaterial.
文摘On the basis of the computed results got by the Gaussian 94 package at B3LYP/6 311++G** level, the reaction mechanism of CH 3O radical with CO has been investigated thoroughly via the vibrational model analysis. And the relationships among the reactants, eight transition states, four intermediates and various products involved this multichannel reaction are elucidated. The vibrational mode analysis shows that the reaction mechanism is reliable.
文摘According to Kirchhoff-Love's assumptions, this paper establishes linear system of equations for solving eigen frequency constant and corresponding mode shape. Using engineer-ing and numerical analysis software Matlab5.2 and method of coefficient determinant searching arithmetic, eigen frequency constant and mode shape of the stator with i.d./ o.d. ratio of 0.1, 0.3, 0.35, 0.6 and different vibration modes are accurately solved and analyzed. By means of Newton interpolation method, contributions of transverse deflection amplitude and vibration energy corresponding to various modes are determined. This paper offers a valid theoretical foundation for the optimum design of the stator of disk-shaped ultrasonic motors. Furthermore, according to results of numerical analysis, several choosing principles of vibration modes are summarized.
基金This work was supported by the National Natural Science Foundation of China （No.10674099）.
文摘The reaction system of 1-propenyl radical with NO is an ideal model for studying the intermolecular and intramolecular reactions of complex organic free radicals containing C=C double bonds. On the basis of the full optimization of all species with the Gaussian 98 package at the B3LYP/6- 311＋＋G^＊＊ level, the reaction mechanism was elucidated extensively using the vibrational mode analysis. There are seven reaction pathways and five sets of small molecule end products： CH2O＋CH3CN, CH2CHCN＋H2O, CH3CHO＋HCN, CH3CHO＋HNC, and CH3CCH＋HNO. The channel of C3H5-＋NO→IM1→TS1→IM2→TS2→IM3→TS3→CH3CHO＋HCN is thermodynamically most favorable.
文摘Utilizing Gaussian94 program package, all species involved in decomposition reactions of o-pyridyl radical were optimized fully at B3LYP/6-311＋＋G^＊＊ level. Intrinsic reaction coordinate calculations were employed to confirm the connections of the transition states and products, and transition states were ascertained by the number of imaginary frequency （0 or 1）. The reaction mechanism was elucidated by the vibrational mode analysis and electronic population analysis, and the reaction rate constants were calculated with transition state theory.
