Density functional theory calculations were performed to study the structures and relative stability of the gadolinium complexes, Gd（H2O）n^3＋ （n=8,9）, in vacuo and in aqueous solution. The polarizable continuum m...Density functional theory calculations were performed to study the structures and relative stability of the gadolinium complexes, Gd（H2O）n^3＋ （n=8,9）, in vacuo and in aqueous solution. The polarizable continuum model with various radii for the solute cavity was used to study the relative stability in aqueous solution. The calculated molecular geometries for n=8 and 9 obtained in vacuo are consistent with those observed in experiments. It was found that while the nona-aqua complex is favored in the gas phase, in aqueous solution the octa-aqua conformation is preferred. This result, independent of the types of cavities employed, is in agreement with the experimental observation. The reliability of the present calculation was also addressed by comparing the calculated and experimental free energy of hydration, which revealed that the UA0, UAHF, and UAKS cavities are most appropriate when only the first solvation shell is treated explicitly.展开更多
Using the ＂pseudo-invariant eigen-operator＂ method we find the energy-gap of the Jaynes-Cummings Hamiltonian model of an atom-cavity system. This model takes the atomic centre-of-mass motion into account. The supers...Using the ＂pseudo-invariant eigen-operator＂ method we find the energy-gap of the Jaynes-Cummings Hamiltonian model of an atom-cavity system. This model takes the atomic centre-of-mass motion into account. The supersymmetric structure is involved in the Hamiltonian of an atom-cavity system. By selecting suitable supersymmettic generators and using supersymmetrie transformation the Hamiltonian is diagonalized and energy eigenvectors are obtained.展开更多
Uniform core-shell SiO2@Fe_3O_4@C microspheres were prepared by a one-step hydrothermal method with SiO_2 microspheres as the template, and the hollow Fe_3O_4@C(HFC) microspheres were achieved via etching SiO_2 templa...Uniform core-shell SiO2@Fe_3O_4@C microspheres were prepared by a one-step hydrothermal method with SiO_2 microspheres as the template, and the hollow Fe_3O_4@C(HFC) microspheres were achieved via etching SiO_2 template. By changing the sizes of SiO_2 microspheres, a series of HFC microspheres with variable cavity sizes were obtained to study the relationship between cavity size and microwave absorbing(MA) performance for the first time. The morphology and structure of samples were characterized in detail. The results showed that the MA performance of HFC sample depended on its cavity size. In particular, the hollow structure was good for improving MA performance and could make MA move to the high-frequency region. More importantly, as the cavity size increases, the resonance frequency of HFC-i(i=1,2, 3, 4) samples moved to a low frequency, and the optimal matching thickness of HFC-i samples was increasing. Among all HFC-i samples, HFC-3 showed the most excellent MA performance,which could be mainly explained by the quarter-wavelength matching model, intrinsical magnetic and dielectric loss. Furthermore,the MA performance of HFC mixture blended by the equal mass fraction of HFC-2, HFC-3 and HFC-4 was the comprehensive results of three HFC-i samples. All the above suggested that the cavity size in HFC sample had a great influence on the MA performance.展开更多
Supersonic cavity flows are characterized by compression and expansion waves, shear layer, and oscillations inside the cavity. For decades, investigations into cavity flows have been conducted, mostly with flows at ze...Supersonic cavity flows are characterized by compression and expansion waves, shear layer, and oscillations inside the cavity. For decades, investigations into cavity flows have been conducted, mostly with flows at zero pressure gradient entering the cavity in straight walls. Since cavity flows on curved walls exert centrifugal force, the features of these flows are likely to differ from those of straight wall flows. The aim of the present work is to study the flow physics of a cavity that is cut out on a curved wall. Steady and unsteady numerical simulations were carried out for supersonic flow through curved channels over the cavity with L/H = 1. A straight channel flow was also analyzed which serves as the base model. The velocity gradient along the width of the channel was observed to increase with increasing the channel curvature for both concave and convex channels. The pressure on the cavity floor increases with the increase in channel curvature for concave channels and decreases for convex channels. Moreover, unsteady flow characteristics are more dependent on channel curvature under supersonic free stream conditions.展开更多
基金ACKNOWLEDGMENTS This work was supported by the National Natural Science Foundation of China （No.10804001, No.10674002, and No.20773024）, the National High Technology Research and Development Program of China （No.2006AA09Z243-3）, and the Program for Innovative Research Team in Anhui Normal University of China.
文摘Density functional theory calculations were performed to study the structures and relative stability of the gadolinium complexes, Gd（H2O）n^3＋ （n=8,9）, in vacuo and in aqueous solution. The polarizable continuum model with various radii for the solute cavity was used to study the relative stability in aqueous solution. The calculated molecular geometries for n=8 and 9 obtained in vacuo are consistent with those observed in experiments. It was found that while the nona-aqua complex is favored in the gas phase, in aqueous solution the octa-aqua conformation is preferred. This result, independent of the types of cavities employed, is in agreement with the experimental observation. The reliability of the present calculation was also addressed by comparing the calculated and experimental free energy of hydration, which revealed that the UA0, UAHF, and UAKS cavities are most appropriate when only the first solvation shell is treated explicitly.
基金The project supported by the President Foundation of the Chinese Academy of Sciences and the research fund provided by Graduate School of University of Science and Technology of China
文摘Using the ＂pseudo-invariant eigen-operator＂ method we find the energy-gap of the Jaynes-Cummings Hamiltonian model of an atom-cavity system. This model takes the atomic centre-of-mass motion into account. The supersymmetric structure is involved in the Hamiltonian of an atom-cavity system. By selecting suitable supersymmettic generators and using supersymmetrie transformation the Hamiltonian is diagonalized and energy eigenvectors are obtained.
基金supported by the National Natural Science Foundation of China (20104017)the College Students’ Science and Technology Innovation Activities Plan of Zhejiang (2014R404056)
文摘Uniform core-shell SiO2@Fe_3O_4@C microspheres were prepared by a one-step hydrothermal method with SiO_2 microspheres as the template, and the hollow Fe_3O_4@C(HFC) microspheres were achieved via etching SiO_2 template. By changing the sizes of SiO_2 microspheres, a series of HFC microspheres with variable cavity sizes were obtained to study the relationship between cavity size and microwave absorbing(MA) performance for the first time. The morphology and structure of samples were characterized in detail. The results showed that the MA performance of HFC sample depended on its cavity size. In particular, the hollow structure was good for improving MA performance and could make MA move to the high-frequency region. More importantly, as the cavity size increases, the resonance frequency of HFC-i(i=1,2, 3, 4) samples moved to a low frequency, and the optimal matching thickness of HFC-i samples was increasing. Among all HFC-i samples, HFC-3 showed the most excellent MA performance,which could be mainly explained by the quarter-wavelength matching model, intrinsical magnetic and dielectric loss. Furthermore,the MA performance of HFC mixture blended by the equal mass fraction of HFC-2, HFC-3 and HFC-4 was the comprehensive results of three HFC-i samples. All the above suggested that the cavity size in HFC sample had a great influence on the MA performance.
基金supported by Advanced Research Center Program(NRF-2013R1A5A1073861)through the National Research Foundation of Korea(NRF)
文摘Supersonic cavity flows are characterized by compression and expansion waves, shear layer, and oscillations inside the cavity. For decades, investigations into cavity flows have been conducted, mostly with flows at zero pressure gradient entering the cavity in straight walls. Since cavity flows on curved walls exert centrifugal force, the features of these flows are likely to differ from those of straight wall flows. The aim of the present work is to study the flow physics of a cavity that is cut out on a curved wall. Steady and unsteady numerical simulations were carried out for supersonic flow through curved channels over the cavity with L/H = 1. A straight channel flow was also analyzed which serves as the base model. The velocity gradient along the width of the channel was observed to increase with increasing the channel curvature for both concave and convex channels. The pressure on the cavity floor increases with the increase in channel curvature for concave channels and decreases for convex channels. Moreover, unsteady flow characteristics are more dependent on channel curvature under supersonic free stream conditions.
