A modeling tool for simulating three-dimensional land frequency-domain controlled-source electromagnetic surveys,based on a finite-element discretization of the Helmholtz equation for the electric fields,has been deve...A modeling tool for simulating three-dimensional land frequency-domain controlled-source electromagnetic surveys,based on a finite-element discretization of the Helmholtz equation for the electric fields,has been developed.The main difference between our modeling method and those previous works is edge finite-element approach applied to solving the three-dimensional land frequency-domain electromagnetic responses generated by horizontal electric dipole source.Firstly,the edge finite-element equation is formulated through the Galerkin method based on Helmholtz equation of the electric fields.Secondly,in order to check the validity of the modeling code,the numerical results are compared with the analytical solutions for a homogeneous half-space model.Finally,other three models are simulated with three-dimensional electromagnetic responses.The results indicate that the method can be applied for solving three-dimensional electromagnetic responses.The algorithm has been demonstrated,which can be effective to modeling the complex geo-electrical structures.This efficient algorithm will help to study the distribution laws of3-D land frequency-domain controlled-source electromagnetic responses and to setup basis for research of three-dimensional inversion.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
A three-phase composite cylinder model is utilized to study the interaction of a wedge disclination dipole with a coated cylindrical inhomogeneity. The explicit expression of the force acting on the wedge disclination...A three-phase composite cylinder model is utilized to study the interaction of a wedge disclination dipole with a coated cylindrical inhomogeneity. The explicit expression of the force acting on the wedge disclination dipole is calculated. The motilities and the equilibrium po- sitions of the disclination dipole near the coated inhomogeneity are discussed for various material combinations, relative thicknesses of the coating layer and the features of the disclination dipole. The results show that the material properties of the coating layer have a major part to play in alteringi the strengthening effect or toughening effect produced by the coated inhomogeneity.展开更多
基金Projects(41674080,41674079)supported by the National Natural Science Foundation of China
文摘A modeling tool for simulating three-dimensional land frequency-domain controlled-source electromagnetic surveys,based on a finite-element discretization of the Helmholtz equation for the electric fields,has been developed.The main difference between our modeling method and those previous works is edge finite-element approach applied to solving the three-dimensional land frequency-domain electromagnetic responses generated by horizontal electric dipole source.Firstly,the edge finite-element equation is formulated through the Galerkin method based on Helmholtz equation of the electric fields.Secondly,in order to check the validity of the modeling code,the numerical results are compared with the analytical solutions for a homogeneous half-space model.Finally,other three models are simulated with three-dimensional electromagnetic responses.The results indicate that the method can be applied for solving three-dimensional electromagnetic responses.The algorithm has been demonstrated,which can be effective to modeling the complex geo-electrical structures.This efficient algorithm will help to study the distribution laws of3-D land frequency-domain controlled-source electromagnetic responses and to setup basis for research of three-dimensional inversion.
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.
基金Project supported by the National Natural Science Foundation of China(Nos.11172094 and 11172095)the New Century Excellent Talents in University(NCET-11-0122)Hunan Provincial Natural Science Foundation for Creative Research Groups of China(No.12JJ7001)
文摘A three-phase composite cylinder model is utilized to study the interaction of a wedge disclination dipole with a coated cylindrical inhomogeneity. The explicit expression of the force acting on the wedge disclination dipole is calculated. The motilities and the equilibrium po- sitions of the disclination dipole near the coated inhomogeneity are discussed for various material combinations, relative thicknesses of the coating layer and the features of the disclination dipole. The results show that the material properties of the coating layer have a major part to play in alteringi the strengthening effect or toughening effect produced by the coated inhomogeneity.
