Thin-walled parts have low stiffness characteristic. Initial residual stress of thin-walled blanks is an important influence factor on machining stability. The present work is to verify the feasibility of an initial r...Thin-walled parts have low stiffness characteristic. Initial residual stress of thin-walled blanks is an important influence factor on machining stability. The present work is to verify the feasibility of an initial residual stress measurement of layer removal method. According to initial residual stress experiment for casting ZL205 A aluminum alloy tapered thin-walled blank by a common method,namely hole-drilling method,three finite element models with initial residual stress are established to simulate the layer removal method in ABAQUS and ANSYS software. By analyzing the results of simulation and experiments,the cutting residual stress inlayer removal process has a significant effect on measurement results. Reducing cutting residual stress is helpful to improve accuracy of layer removal method.展开更多
We theoretically investigate the excited state intramolecular proton transfer(ESIPT) behavior of the novel fluorophore bis-imine derivative molecule HNP which was designed based on the intersection of 1-(hydrazonometh...We theoretically investigate the excited state intramolecular proton transfer(ESIPT) behavior of the novel fluorophore bis-imine derivative molecule HNP which was designed based on the intersection of 1-(hydrazonomethyl)-naphthalene-2-ol and 1-pyrenecarboxaldehyde. Especially, the density functional theory(DFT) and time-dependent density functional theory(TDDFT) methods for HNP monomer are introduced. Moreover, the "our own n-layered integrated molecular orbital and molecular mechanics"(ONIOM) method(TDDFT:universal force field(UFF)) is used to reveal the aggregation-induced emission(AIE) effect on the ESIPT process for HNP in crystal. Our results confirm that the ESIPT process happens upon the photoexcitation for the HNP monomer and HNP in crystal, which is distinctly monitored by the optimized geometric structures and the potential energy curves. In addition, the results of potential energy curves reveal that the ESIPT process in HNP will be promoted by the AIE effect. Furthermore, the highest occupied molecular orbital(HOMO) and lowest unoccupied molecular orbital(LUMO) for the HNP monomer and HNP in crystal have been calculated. The calculation demonstrates that the electron density decrease of proton donor caused by excitation promotes the ESIPT process. In addition, we find that the variation of atomic dipole moment corrected Hirshfeld population(ADCH) charge for proton acceptor induced by the AIE effect facilitates the ESIPT process. The results will be expected to deepen the understanding of ESIPT dynamics for luminophore under the AIE effect and provide insight into future design of high-efficient AIE compounds.展开更多
基金Supported by the National Natural Science Foundation of China(No.51575014,51505012)Natural Science Foundation of Beijing(No.3154029,KZ201410005010)+2 种基金National Defense Scientific Research Project(No.JCKY2014204B003)Project funded by China Postdoctoral Science Foundation(No.2016M591033)Beijing Postdoctoral Research Foundation(No.2015ZZ-13)
文摘Thin-walled parts have low stiffness characteristic. Initial residual stress of thin-walled blanks is an important influence factor on machining stability. The present work is to verify the feasibility of an initial residual stress measurement of layer removal method. According to initial residual stress experiment for casting ZL205 A aluminum alloy tapered thin-walled blank by a common method,namely hole-drilling method,three finite element models with initial residual stress are established to simulate the layer removal method in ABAQUS and ANSYS software. By analyzing the results of simulation and experiments,the cutting residual stress inlayer removal process has a significant effect on measurement results. Reducing cutting residual stress is helpful to improve accuracy of layer removal method.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11574115 and 11704146)
文摘We theoretically investigate the excited state intramolecular proton transfer(ESIPT) behavior of the novel fluorophore bis-imine derivative molecule HNP which was designed based on the intersection of 1-(hydrazonomethyl)-naphthalene-2-ol and 1-pyrenecarboxaldehyde. Especially, the density functional theory(DFT) and time-dependent density functional theory(TDDFT) methods for HNP monomer are introduced. Moreover, the "our own n-layered integrated molecular orbital and molecular mechanics"(ONIOM) method(TDDFT:universal force field(UFF)) is used to reveal the aggregation-induced emission(AIE) effect on the ESIPT process for HNP in crystal. Our results confirm that the ESIPT process happens upon the photoexcitation for the HNP monomer and HNP in crystal, which is distinctly monitored by the optimized geometric structures and the potential energy curves. In addition, the results of potential energy curves reveal that the ESIPT process in HNP will be promoted by the AIE effect. Furthermore, the highest occupied molecular orbital(HOMO) and lowest unoccupied molecular orbital(LUMO) for the HNP monomer and HNP in crystal have been calculated. The calculation demonstrates that the electron density decrease of proton donor caused by excitation promotes the ESIPT process. In addition, we find that the variation of atomic dipole moment corrected Hirshfeld population(ADCH) charge for proton acceptor induced by the AIE effect facilitates the ESIPT process. The results will be expected to deepen the understanding of ESIPT dynamics for luminophore under the AIE effect and provide insight into future design of high-efficient AIE compounds.
