A novel algorithm was designed and implemented to realize the numerical calculation of the solvent reorganization energy for electron transfer reactions, on the basis of nonequilibrium solvation theory and the dielect...A novel algorithm was designed and implemented to realize the numerical calculation of the solvent reorganization energy for electron transfer reactions, on the basis of nonequilibrium solvation theory and the dielectric polarizable continuum model. Applying the procedure to the well-investigated intramoleeular electron transfer in biphenyl-androstane-naphthyl and biphenyl-androstane-phenanthryl systems, the numerical results of solvent reorganization energy were determined to be around 60 k J/mol, in good agreement with experimental data. Koopman＇s theorem was adopted for the calculation of the electron transfer coupling element, associated with the linear reaction coordinate approximation. The values for this quantity obtained are acceptable when compared with experimental results.展开更多
In this paper, an investigation on the nonlinear vibration, especially on the super-harmonic resonances, in a cracked rotor system is carried out to provide a novel idea for the detection of crack faults in rotor syst...In this paper, an investigation on the nonlinear vibration, especially on the super-harmonic resonances, in a cracked rotor system is carried out to provide a novel idea for the detection of crack faults in rotor systems. The motion equations of the system are formulated with the consideration of the additional excitation from an inertial environment as well as the forced excitation of the rotor unbalance. By using the harmonic balance method, the analytical solutions of the equations with four orders of harmonic exponents are obtained to analyze the nonlinear response of the system. Then through numerical calculations, the vibration responses affected by system parameters including the inertial excitation, the forced excitation, the crack and damping factors are investigated in detail. The results show that the occurrence of the super-harmonic resonances of the rotor system is due to the interaction between crack breathing and the inertial excitation. Correspondingly, the super-harmonic responses are significantly affected by the inertial excitation and the crack stiffness(or depth). The rotor unbalance, however, does not make apparent effects on the super-harmonic responses. Consequently, the super-harmonic resonances peaks can be viewed as an identification signal of the crack fault due to the application of the inertial excitation. By utilizing the inertial excitation, the super-harmonic response signals in rotor systems with early crack faults can be amplified and detected more easily.展开更多
文摘A novel algorithm was designed and implemented to realize the numerical calculation of the solvent reorganization energy for electron transfer reactions, on the basis of nonequilibrium solvation theory and the dielectric polarizable continuum model. Applying the procedure to the well-investigated intramoleeular electron transfer in biphenyl-androstane-naphthyl and biphenyl-androstane-phenanthryl systems, the numerical results of solvent reorganization energy were determined to be around 60 k J/mol, in good agreement with experimental data. Koopman＇s theorem was adopted for the calculation of the electron transfer coupling element, associated with the linear reaction coordinate approximation. The values for this quantity obtained are acceptable when compared with experimental results.
基金supported by the National Basic Research Program of China("973"Project)(Grant No.2015CB057400)the National Natural Science Foundation of China(Grant No.11302058)
文摘In this paper, an investigation on the nonlinear vibration, especially on the super-harmonic resonances, in a cracked rotor system is carried out to provide a novel idea for the detection of crack faults in rotor systems. The motion equations of the system are formulated with the consideration of the additional excitation from an inertial environment as well as the forced excitation of the rotor unbalance. By using the harmonic balance method, the analytical solutions of the equations with four orders of harmonic exponents are obtained to analyze the nonlinear response of the system. Then through numerical calculations, the vibration responses affected by system parameters including the inertial excitation, the forced excitation, the crack and damping factors are investigated in detail. The results show that the occurrence of the super-harmonic resonances of the rotor system is due to the interaction between crack breathing and the inertial excitation. Correspondingly, the super-harmonic responses are significantly affected by the inertial excitation and the crack stiffness(or depth). The rotor unbalance, however, does not make apparent effects on the super-harmonic responses. Consequently, the super-harmonic resonances peaks can be viewed as an identification signal of the crack fault due to the application of the inertial excitation. By utilizing the inertial excitation, the super-harmonic response signals in rotor systems with early crack faults can be amplified and detected more easily.
