We used density functional theory calculations at the B3LYP/6-311G** level for a theoretical study on the complex formed when uranium(Ⅳ) coordinates with N,N'- bis(3-allyl salicylidene)-o-phenylenediamine(BASPDA)...We used density functional theory calculations at the B3LYP/6-311G** level for a theoretical study on the complex formed when uranium(Ⅳ) coordinates with N,N'- bis(3-allyl salicylidene)-o-phenylenediamine(BASPDA),i.e.,U(BASPDA)_2.The results indicated that the coordination complex of U(BASPDA)2 could form two different structures with a ratio of 1:2.One was a parallel dislocation structure(PDS-U),in which the two BASPDAs' middle benzene rings adopted a parallel dislocation with an angle of 56.64°,and the other was a staggered finger "+" structure(SFS-U),in which the two BASPDAs employed the staggered finger "+" shape.The binding energies,charge distribution,spectral properties,thermodynamic properties,molecular orbitals and Wiberg bond indices for both PDS-U and SFS-U were calculated and compared with each other.展开更多
We develop a model for calculating the radiation force on spherically symmetric multilayered particles based on the acoustic scattering approach.An expression is derived for the radiation force on a multilayered spher...We develop a model for calculating the radiation force on spherically symmetric multilayered particles based on the acoustic scattering approach.An expression is derived for the radiation force on a multilayered sphere centered on the axis of a Gaussian standing wave propagating in an ideal fluid,The effects of the sound absorption of the materials and sound wave on acoustic radiation force of a multilayered sphere immersed in water are analyzed,with particular emphasis on the shell thickness of every layer,and the width of the Gaussian beam.The results reveal that the existence of particle trapping behavior depends on the choice of the non-dimensional frequency ka,as well as the shell thickness of each layer.This study provides a theoretical basis for the development of acoustical tweezers in a Gaussian standing wave,which may benefit the improvement and development of acoustic control technology,such as trapping,sorting,and assembling a cell,and drug delivery applications.展开更多
基金supported by National Natural Science Foundation of China (No: 11275090, 51574152)Hunan Provincial Natural Science Foundation for Distinguished Young Scholars (2015JJ1012)Scientific Research Fund of Hunan Provincial Education Department, China (12A116)
文摘We used density functional theory calculations at the B3LYP/6-311G** level for a theoretical study on the complex formed when uranium(Ⅳ) coordinates with N,N'- bis(3-allyl salicylidene)-o-phenylenediamine(BASPDA),i.e.,U(BASPDA)_2.The results indicated that the coordination complex of U(BASPDA)2 could form two different structures with a ratio of 1:2.One was a parallel dislocation structure(PDS-U),in which the two BASPDAs' middle benzene rings adopted a parallel dislocation with an angle of 56.64°,and the other was a staggered finger "+" structure(SFS-U),in which the two BASPDAs employed the staggered finger "+" shape.The binding energies,charge distribution,spectral properties,thermodynamic properties,molecular orbitals and Wiberg bond indices for both PDS-U and SFS-U were calculated and compared with each other.
基金Project supported by National Key R&D Program of China(Grant No.2016YFF0203000)the National Natural Science Foundation of China(Grant Nos.11774167 and 61571222)+2 种基金the Fundamental Research Funds for the Central Universities of China(Grant No.020414380001)the Key Laboratory of Underwater Acoustic Environment,Institute of Acoustics,Chinese Academy of Sciences(Grant No.SSHJ-KFKT-1701)the AQSIQ Technology R&D Program of China(Grant No.2017QK125)
文摘We develop a model for calculating the radiation force on spherically symmetric multilayered particles based on the acoustic scattering approach.An expression is derived for the radiation force on a multilayered sphere centered on the axis of a Gaussian standing wave propagating in an ideal fluid,The effects of the sound absorption of the materials and sound wave on acoustic radiation force of a multilayered sphere immersed in water are analyzed,with particular emphasis on the shell thickness of every layer,and the width of the Gaussian beam.The results reveal that the existence of particle trapping behavior depends on the choice of the non-dimensional frequency ka,as well as the shell thickness of each layer.This study provides a theoretical basis for the development of acoustical tweezers in a Gaussian standing wave,which may benefit the improvement and development of acoustic control technology,such as trapping,sorting,and assembling a cell,and drug delivery applications.
