The excited-state symmetry-breaking charge transfer (SBCT) dynamics in quadrupolar or octupolar molecules without clear infrared markers is usually hard to be tracked directly. In this work, on the basis of the evolut...The excited-state symmetry-breaking charge transfer (SBCT) dynamics in quadrupolar or octupolar molecules without clear infrared markers is usually hard to be tracked directly. In this work, on the basis of the evolution of instantaneous emission dipole moment obtained by femtosecond transient fluorescence spectroscopy, we presented a real-time characterization of the solvent-induced SBCT dynamics in an octupolar triphenylamine derivative. While the emission dipole moment of the octupolar trimer in weakly polar toluene changes little during the excited-state relaxation, it exhibits a fast reduction in a few picoseconds in strongly polar tetrahydrofuran. In comparison with the uorescence dynamics of dipolar monomer, we deduced that the emitting state of the octupolar trimer in strongly polar solvent, which undergoes solvent-induced structural uctuation, changes from exciton-coupled octupolar to excitation localized dipolar symmetry. In weakly polar solvent, the octupolar symmetry of the trimer is largely preserved during the solvation stabilization.展开更多
DFT/6-311 + g** level calculations are performed tp study the electron transfer bond-breaking reaction of CH3-X. The calculated values are in good agreement with the experimental results or the empirical model. Throug...DFT/6-311 + g** level calculations are performed tp study the electron transfer bond-breaking reaction of CH3-X. The calculated values are in good agreement with the experimental results or the empirical model. Through analyzing the change of the energy and the charge densilty along hte reaction path, the bond-breaking in ET reaction for CH3X is investigated.展开更多
The H^++CO2 reaction at high energies is relevant in atmospheric chemistry,astrophysics,and proton cancer therapy research.Therefore,we present herein a complete investigation of H^++CO2 at ELab=30 eV with the simples...The H^++CO2 reaction at high energies is relevant in atmospheric chemistry,astrophysics,and proton cancer therapy research.Therefore,we present herein a complete investigation of H^++CO2 at ELab=30 eV with the simplest-level electron nuclear dynamics(SLEND)method.SLEND describes nuclei via classical mechanics and electrons with a singledeterminantal Thouless wavefunction.The 3402 SLEND conducted simulations from 42 independent CO2 target orientations provide a full description of all the reactive processes and their mechanisms in this system:non-charge-transfer scattering(NCTS),charge-transfer scattering(CTS),and single C=O bond dissociation;all this valuable information about reactivity is not accessible experimentally.Numerous details of the projectile scattering patterns are provided,including the appearance and coalescence of primary and secondary rainbow angles as a function of the target orientation.SLEND NCTS and CTS differential cross sections(DCSs)are evaluated in conjunction with advanced semi-classical techniques.SLEND NCTS DCS agrees well with its experimental counterpart at all the measured scattering angles,whereas SLEND CTS DCS agrees well at high scattering angles but less satisfactorily at lower ones.Remarkably,both NCTS and CTS SLEND DCSs predict the primary rainbow angle signatures in agreement with the experiment.展开更多
The effect of ocean wave breaking as a non-Bragg mechanism on backscattering cross-section and modulation transfer functions (MTF) of radar was investigated based on Bragg resonance theory and parametric method. The...The effect of ocean wave breaking as a non-Bragg mechanism on backscattering cross-section and modulation transfer functions (MTF) of radar was investigated based on Bragg resonance theory and parametric method. The result showed that the additional effect of wave breaking on backscattering cross-section is not more than 20% except for the small incident angle of VV polarized electromagnetic (e.m.) wave but is significant for HH polarized e.m. wave. Breaking waves lead to increase in the modulus of tilt modulation MTF and the larger the wind speed, the faster the increase. For large incident angle, the modulus of tilt modulation MTF with wave breaking decreases quickly with incident angle for HH polarization and approach to that without wave breaking for VV polarization. The hydrodynamic MTF increases 30%-60% when considering wave breaking and the increase is larger for HH polarization than for VV polarization.展开更多
The thick Cenozoic unconsolidated aquifer is deposited under Sunan syncline core in Huaibei coalfield, the water yield property of unconsolidated bottom aquifer is strong and water pressure is high in some areas (up t...The thick Cenozoic unconsolidated aquifer is deposited under Sunan syncline core in Huaibei coalfield, the water yield property of unconsolidated bottom aquifer is strong and water pressure is high in some areas (up to 4 MPa in some areas). Water inrush accident often occurs during mining under unconsolidated aquifer, the biggest characteristic is abnormal mine pressure and support break-off during water inrush accident comparing with normal condition. In order to study mechanism of?support break-off and water inrush during mining under the high confined thick unconsolidated aquifer, a simulation of similar material was designed. The experimental results indicated that, under normal condition, the compound breakage sequence of water-resisting key strata between coal seam and high confined thick unconsolidated aquifer is from top to bottom and the basic reason of synchronous fracture is the load of bottom key strata increased suddenly when the breakage of top key strata happened. Because of high confined thick unconsolidated aquifer, surface acts on the bottom key strata soil layer in the form of uniformly distributed load, which is the load-transfer mechanism of confined thick unconsolidated aquifer. Once the overlying key strata compound breaks, the height of unstable strata will reach far more than 30 meters and exceed support capability of current fully-mechanized mining supporter, which leads to support break-off accident during mining process under confined unconsolidated aquifer.展开更多
The dissolved oxygen concentration is an important index of water quality, and the atmosphere is one of the important sources of the dissolved oxygen. In this paper, the mass conservation law and the dimensional analy...The dissolved oxygen concentration is an important index of water quality, and the atmosphere is one of the important sources of the dissolved oxygen. In this paper, the mass conservation law and the dimensional analysis method are employed to study the oxygen transfer under regular and non-breaking waves, and a unified oxygen transfer coefficient equation is obtained with consideration of the effect of kinetic energy and wave period. An oxygen transfer experiment for the intermediate depth water wave is performed to measure the wave parameters and the dissolved oxygen concentration. The experimental data and the least squares method are used to determine the constant in the oxygen transfer coefficient equation. The experimental data and the previous reported data are also used to further validate the oxygen transfer coefficient, and the agreement is satisfactory. The unified equation shows that the oxygen transfer coefficient increases with the increase of a parameter coupled with the wave height and the wave length, but it decreases with the increase of the wave period, which has a much greater influence on the oxygen transfer coefficient than the coupled parameter.展开更多
Essential to progress in plant biotechnology for deliverable applications, patent and patent application data must be transparent in order to determine where there is whitespace for innovation. Furthermore, mechanisms
To test the theory of dissociative electron transfer, a simple model describing the kinetics of electron transfer bond breaking reactions was used. The Hamiltonian of the system was given. The homogeneous and heterog...To test the theory of dissociative electron transfer, a simple model describing the kinetics of electron transfer bond breaking reactions was used. The Hamiltonian of the system was given. The homogeneous and heterogeneous kinetic data fit reasonably well with an activation driving force relationship derived from the Marcus quadratic theory. In the heterogeneous case, there is a good agreement between the theoretical calculation and the experimental result, while in the homogeneous case, a good agreement is only observed for the tertiary halides. This is due to the stability of tertiary radical resulting from the sterical effect.展开更多
断路器的弧后电流是断路器开断性能的重要参量,为了获取高精度、低干扰的弧后电流,本文提出了一种基于真空开关、转移电阻、保护间隙和高精度电流传感器构成的弧后电流测量方法,其中真空开关负责导通大电流,在电流过零前电流转移到转移...断路器的弧后电流是断路器开断性能的重要参量,为了获取高精度、低干扰的弧后电流,本文提出了一种基于真空开关、转移电阻、保护间隙和高精度电流传感器构成的弧后电流测量方法,其中真空开关负责导通大电流,在电流过零前电流转移到转移电阻上,然后利用高精度电流传感器间接测量弧后电流。建立了弧后电流装置的电流转移过程模型,分析了电流转移完成时刻和转移电流峰值受转移电阻、电流大小和真空开关刚分时刻的影响。基于仿真得到弧后电流测量装置的参数,设计了弧后电流测量装置样机,对转移电阻进行了特殊无感设计并与保护间隙实现配合保护。最后进行了10 k V真空断路器在合成回路试验中的弧后电流测量,在开断5 k A电流时,弧后电流峰值为500 m A左右,脉宽5μs,弧后测量干扰小,波形平滑。对比试验结果和前人研究成果,验证了基于电流转移原理的弧后电流测量装置的可行性和准确性。展开更多
基金supported by the National Natural Science Foundation of China (No.21673252, No.21333012, No.21672211, and No.21773252, No.21827803)the Strategic Priority Research Program of the Chinese Academy of Sciences (No.XDB12020200)
文摘The excited-state symmetry-breaking charge transfer (SBCT) dynamics in quadrupolar or octupolar molecules without clear infrared markers is usually hard to be tracked directly. In this work, on the basis of the evolution of instantaneous emission dipole moment obtained by femtosecond transient fluorescence spectroscopy, we presented a real-time characterization of the solvent-induced SBCT dynamics in an octupolar triphenylamine derivative. While the emission dipole moment of the octupolar trimer in weakly polar toluene changes little during the excited-state relaxation, it exhibits a fast reduction in a few picoseconds in strongly polar tetrahydrofuran. In comparison with the uorescence dynamics of dipolar monomer, we deduced that the emitting state of the octupolar trimer in strongly polar solvent, which undergoes solvent-induced structural uctuation, changes from exciton-coupled octupolar to excitation localized dipolar symmetry. In weakly polar solvent, the octupolar symmetry of the trimer is largely preserved during the solvation stabilization.
文摘DFT/6-311 + g** level calculations are performed tp study the electron transfer bond-breaking reaction of CH3-X. The calculated values are in good agreement with the experimental results or the empirical model. Through analyzing the change of the energy and the charge densilty along hte reaction path, the bond-breaking in ET reaction for CH3X is investigated.
基金Present calculations were performed at the Texas Tech University High Performance Computer Center and the Texas Advanced Computing Center at the University of Texas at Austin.Prof.Morales acknowledges financial support from the Cancer Prevention and Research Institute of Texas(CPRIT)grant RP140478.Prof.Yan acknowledges the financial support from the National Natural Science Foundation of China(No.21373064)and the Program for Innovative Research Team of Guizhou Province(No.QKTD[2014]4021).
文摘The H^++CO2 reaction at high energies is relevant in atmospheric chemistry,astrophysics,and proton cancer therapy research.Therefore,we present herein a complete investigation of H^++CO2 at ELab=30 eV with the simplest-level electron nuclear dynamics(SLEND)method.SLEND describes nuclei via classical mechanics and electrons with a singledeterminantal Thouless wavefunction.The 3402 SLEND conducted simulations from 42 independent CO2 target orientations provide a full description of all the reactive processes and their mechanisms in this system:non-charge-transfer scattering(NCTS),charge-transfer scattering(CTS),and single C=O bond dissociation;all this valuable information about reactivity is not accessible experimentally.Numerous details of the projectile scattering patterns are provided,including the appearance and coalescence of primary and secondary rainbow angles as a function of the target orientation.SLEND NCTS and CTS differential cross sections(DCSs)are evaluated in conjunction with advanced semi-classical techniques.SLEND NCTS DCS agrees well with its experimental counterpart at all the measured scattering angles,whereas SLEND CTS DCS agrees well at high scattering angles but less satisfactorily at lower ones.Remarkably,both NCTS and CTS SLEND DCSs predict the primary rainbow angle signatures in agreement with the experiment.
基金Supported by the High-Tech Research and Development Program of China (863 Program. Nos. 2001AA633070 and 2003AA604040)the National Basic Research Program of China (973 Program, No. 2005CB422307)
文摘The effect of ocean wave breaking as a non-Bragg mechanism on backscattering cross-section and modulation transfer functions (MTF) of radar was investigated based on Bragg resonance theory and parametric method. The result showed that the additional effect of wave breaking on backscattering cross-section is not more than 20% except for the small incident angle of VV polarized electromagnetic (e.m.) wave but is significant for HH polarized e.m. wave. Breaking waves lead to increase in the modulus of tilt modulation MTF and the larger the wind speed, the faster the increase. For large incident angle, the modulus of tilt modulation MTF with wave breaking decreases quickly with incident angle for HH polarization and approach to that without wave breaking for VV polarization. The hydrodynamic MTF increases 30%-60% when considering wave breaking and the increase is larger for HH polarization than for VV polarization.
文摘The thick Cenozoic unconsolidated aquifer is deposited under Sunan syncline core in Huaibei coalfield, the water yield property of unconsolidated bottom aquifer is strong and water pressure is high in some areas (up to 4 MPa in some areas). Water inrush accident often occurs during mining under unconsolidated aquifer, the biggest characteristic is abnormal mine pressure and support break-off during water inrush accident comparing with normal condition. In order to study mechanism of?support break-off and water inrush during mining under the high confined thick unconsolidated aquifer, a simulation of similar material was designed. The experimental results indicated that, under normal condition, the compound breakage sequence of water-resisting key strata between coal seam and high confined thick unconsolidated aquifer is from top to bottom and the basic reason of synchronous fracture is the load of bottom key strata increased suddenly when the breakage of top key strata happened. Because of high confined thick unconsolidated aquifer, surface acts on the bottom key strata soil layer in the form of uniformly distributed load, which is the load-transfer mechanism of confined thick unconsolidated aquifer. Once the overlying key strata compound breaks, the height of unstable strata will reach far more than 30 meters and exceed support capability of current fully-mechanized mining supporter, which leads to support break-off accident during mining process under confined unconsolidated aquifer.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.51009123,50809065)the Natural Science Foundation of Shandong Province(Grant No.ZR2009FQ003)
文摘The dissolved oxygen concentration is an important index of water quality, and the atmosphere is one of the important sources of the dissolved oxygen. In this paper, the mass conservation law and the dimensional analysis method are employed to study the oxygen transfer under regular and non-breaking waves, and a unified oxygen transfer coefficient equation is obtained with consideration of the effect of kinetic energy and wave period. An oxygen transfer experiment for the intermediate depth water wave is performed to measure the wave parameters and the dissolved oxygen concentration. The experimental data and the least squares method are used to determine the constant in the oxygen transfer coefficient equation. The experimental data and the previous reported data are also used to further validate the oxygen transfer coefficient, and the agreement is satisfactory. The unified equation shows that the oxygen transfer coefficient increases with the increase of a parameter coupled with the wave height and the wave length, but it decreases with the increase of the wave period, which has a much greater influence on the oxygen transfer coefficient than the coupled parameter.
文摘Essential to progress in plant biotechnology for deliverable applications, patent and patent application data must be transparent in order to determine where there is whitespace for innovation. Furthermore, mechanisms
基金theNaturalScienceFoundationofShandongProvince (No .Y99B0 1) theNationalKeyLaboratoryFoundationofCrystalMaterialtheNationalNaturalScienceFoundationofChina (No.2 96 730 5 )
文摘To test the theory of dissociative electron transfer, a simple model describing the kinetics of electron transfer bond breaking reactions was used. The Hamiltonian of the system was given. The homogeneous and heterogeneous kinetic data fit reasonably well with an activation driving force relationship derived from the Marcus quadratic theory. In the heterogeneous case, there is a good agreement between the theoretical calculation and the experimental result, while in the homogeneous case, a good agreement is only observed for the tertiary halides. This is due to the stability of tertiary radical resulting from the sterical effect.
文摘断路器的弧后电流是断路器开断性能的重要参量,为了获取高精度、低干扰的弧后电流,本文提出了一种基于真空开关、转移电阻、保护间隙和高精度电流传感器构成的弧后电流测量方法,其中真空开关负责导通大电流,在电流过零前电流转移到转移电阻上,然后利用高精度电流传感器间接测量弧后电流。建立了弧后电流装置的电流转移过程模型,分析了电流转移完成时刻和转移电流峰值受转移电阻、电流大小和真空开关刚分时刻的影响。基于仿真得到弧后电流测量装置的参数,设计了弧后电流测量装置样机,对转移电阻进行了特殊无感设计并与保护间隙实现配合保护。最后进行了10 k V真空断路器在合成回路试验中的弧后电流测量,在开断5 k A电流时,弧后电流峰值为500 m A左右,脉宽5μs,弧后测量干扰小,波形平滑。对比试验结果和前人研究成果,验证了基于电流转移原理的弧后电流测量装置的可行性和准确性。