In the present work,a wavelength-selected plasma imaging analysis system is presented and used to track photons emitted from single-trapped nanoparticles in air at atmospheric pressure.The isolated nanoentities were a...In the present work,a wavelength-selected plasma imaging analysis system is presented and used to track photons emitted from single-trapped nanoparticles in air at atmospheric pressure.The isolated nanoentities were atomized and excited into plasma state using single nanosecond laser pulses.The use of appropriate wavelength filters alongside time-optimized acquisition settings enabled the detection of molecular and atomic emissions in the plasma.The photon detection efficiency of the imaging line resulted in a signal>400 times larger than the simultaneously-acquired dispersive spectroscopy data.The increase in sensitivity outlined the evolution of diverse physicochemical processes at the single particle scale which included heat and momentum transfer from the plasma into the particle as wells as chemical reactions.The imaging detection of excited fragments evidenced different diffusion kinetics and time frames for atoms and molecules and their influence upon both the spectroscopic emission readout and fabrication processes using the plasma as a reactor.Moreover,the origin of molecular species,whether naturally-occurring or derived from a chemical reaction in the plasma,could also be studied on the basis of compositional gradients found on the images.Limits of detection for the inspected species ranged from tens to hundreds attograms,thus leading to an exceptional sensing principle for single nanoentities that may impact several areas of science and technology.展开更多
Recently, people are confused with two opposite variations of elastic modulus with decreasing size of nano scale sample： elastic modulus either decreases or increases with decreasing sample size. In this paper, based...Recently, people are confused with two opposite variations of elastic modulus with decreasing size of nano scale sample： elastic modulus either decreases or increases with decreasing sample size. In this paper, based on intermolecular potentials and a one dimensional model, we provide a unified understanding of the two opposite size effects. Firstly, we analyzed the microstructural variation near the surface of an fcc nanofilm based on the Lennard-Jones potential. It is found that the atomic lattice near the surface becomes looser in comparison with the bulk, indicating that atoms in the bulk are located at the balance of repulsive forces, and the elastic moduli decrease with the decreasing thickness of the film accordingly. In addition, the decrease in moduli should be attributed to both the looser surface layer and smaller coordination number of surface atoms. Furthermore, it is found that both looser and tighter lattice near the surface can appear for a general pair potential and the governing mechanism should be attributed to the surplus of the nearest force to all other long range interactions in the pair potential. Surprisingly, the surplus can be simply expressed by a sum of the long range interactions and the sum being positive or negative determines the looser or tighter lattice near surface respectively. To justify this concept, we examined ZnO in terms of Buckingham potential with long range Coulomb interactions. It is found that compared to its bulk lattice, the ZnO lattice near the surface becomes tighter, indicating the atoms in the bulk are located at the balance of attractive forces, owing to the long range Coulomb interaction. Correspondingly, the elastic modulus of one-dimensional ZnO chain increases with decreasing size. Finally, a kind of many-body potential for Cu was examined. In this case, the surface layer becomes tighter than the bulk and the modulus increases with deceasing size, owing to the long range repulsive pair interaction, as well as the cohesive many-body interaction caused by展开更多
Liquid argon flow along a nanochannel is studied using molecular dynamics (MD) simulation in this work.Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) is used as the MD simulator.The effects of redu...Liquid argon flow along a nanochannel is studied using molecular dynamics (MD) simulation in this work.Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) is used as the MD simulator.The effects of reduced forces at 0.5,1.0 and 2.0 on argon flow on system energy in the form of system potential energy,pressure and velocity profile are described.Output in the form of three-dimensional visualization of the system at steady-state condition using Visual Molecular Dynamics (VMD) is provided to describe the dynamics of the argon atoms.The equilibrium state is reached after 16000 time steps.The effects on system energy,pressure and velocity profile due to reduced force of 2.0 (F2) are clearly distinguishable from the other two lower forces where sufficiently high net force along the direction of the nanochannel for F2 renders the attractive and repulsive forces between the argon atoms virtually non-existent.A reduced force of 0.5 (F0.5) provides liquid argon flow that approaches Poiseuille (laminar) flow as clearly shown by the n-shaped average velocity profile.The extension of the present MD model to a more practical application affords scientists and engineers a good option for simulation of other nanofluidic dynamics processes.展开更多
使用SAC/SAC-CI方法,利用D95、D95(d)、6-311g以及6-311g(d)等基组,对Li2分子的基态(X1∑g+)、第一激发态(A1∑u+)及第二激发态(B1∏u)的平衡结构和谐振频率进行了优化计算。通过对四个基组的计算结果的比较,得出了D95(d)基组为四个基...使用SAC/SAC-CI方法,利用D95、D95(d)、6-311g以及6-311g(d)等基组,对Li2分子的基态(X1∑g+)、第一激发态(A1∑u+)及第二激发态(B1∏u)的平衡结构和谐振频率进行了优化计算。通过对四个基组的计算结果的比较,得出了D95(d)基组为四个基组中的最优基组的结论;使用D95(d)基组,利用SAC的GSUM(Group Sum of Operators)方法对基态(X1∑g+)、SAC-CI的GSUM方法对激发态(A1∑u+和B1∏u)进行单点能扫描计算,用正规方程组拟合Murrell-Sorbie函数,得到了相应电子态的完整势能函数;从得到的势能函数计算了与基态(X1∑g+)、第一激发态(A1∑u+)和第二激发态(B1∏u)相对应的光谱常数(Be,αe,ωe和ωexe),结果与实验数据较为一致。其中,基态、第一激发态与实验数据吻合得非常好。展开更多
使用SAC/SAC-CI方法,利用D95(d),6-311g**以及cc-PVTZ等基组,对B2分子的基态(X3Σg-)和第一激发态(A3Σu-)的平衡结构和谐振频率进行了优化计算.通过对3个基组的计算结果的比较,得出了D95(d)基组为3个基组中的最优基组的结论;使用D95(d...使用SAC/SAC-CI方法,利用D95(d),6-311g**以及cc-PVTZ等基组,对B2分子的基态(X3Σg-)和第一激发态(A3Σu-)的平衡结构和谐振频率进行了优化计算.通过对3个基组的计算结果的比较,得出了D95(d)基组为3个基组中的最优基组的结论;使用D95(d)基组,利用SAC的GSUM(Group Sum of Operators)方法对基态(X3Σg-),SAC-CI的GSUM方法对激发态(A3Σu-)进行单点能扫描计算,用正规方程组拟合Murrell-Sorbie函数,得到了相应电子态的完整势能函数;从得到的势能函数计算了与基态(X3Σg-)和第一激发态(A3Σu-)相对应的光谱常数(Be,αe,ωe和ωeχe),结果与实验数据吻合.展开更多
基于线偏振光在充有被极化的铷原子的气室内传播时,在磁场的作用下会发生法拉第旋转这一现象,实现了一种基于法拉第旋转检测的铷原子矢量磁力仪。分析了它的工作原理,并测试了它对不同磁场的响应。测试结果表明,磁力仪灵敏度为1pT/Hz,...基于线偏振光在充有被极化的铷原子的气室内传播时,在磁场的作用下会发生法拉第旋转这一现象,实现了一种基于法拉第旋转检测的铷原子矢量磁力仪。分析了它的工作原理,并测试了它对不同磁场的响应。测试结果表明,磁力仪灵敏度为1pT/Hz,测量范围为±60 n T,响应带宽为48 Hz。进一步研究了调制磁场和工作温度对铷原子磁力仪性能的影响,并提出了一些提高性能的方法。展开更多
基金the Spanish Ministerio de Economia y Competitividad(Nos.CTQ2017-82137P and CTQ2014-56058P).
文摘In the present work,a wavelength-selected plasma imaging analysis system is presented and used to track photons emitted from single-trapped nanoparticles in air at atmospheric pressure.The isolated nanoentities were atomized and excited into plasma state using single nanosecond laser pulses.The use of appropriate wavelength filters alongside time-optimized acquisition settings enabled the detection of molecular and atomic emissions in the plasma.The photon detection efficiency of the imaging line resulted in a signal>400 times larger than the simultaneously-acquired dispersive spectroscopy data.The increase in sensitivity outlined the evolution of diverse physicochemical processes at the single particle scale which included heat and momentum transfer from the plasma into the particle as wells as chemical reactions.The imaging detection of excited fragments evidenced different diffusion kinetics and time frames for atoms and molecules and their influence upon both the spectroscopic emission readout and fabrication processes using the plasma as a reactor.Moreover,the origin of molecular species,whether naturally-occurring or derived from a chemical reaction in the plasma,could also be studied on the basis of compositional gradients found on the images.Limits of detection for the inspected species ranged from tens to hundreds attograms,thus leading to an exceptional sensing principle for single nanoentities that may impact several areas of science and technology.
基金supported by the National Natural Science Foundation of China (Nos10721202,10432050,10772012 and10732090)the CAS innovation program (KJCX2-YW-M04)
文摘Recently, people are confused with two opposite variations of elastic modulus with decreasing size of nano scale sample： elastic modulus either decreases or increases with decreasing sample size. In this paper, based on intermolecular potentials and a one dimensional model, we provide a unified understanding of the two opposite size effects. Firstly, we analyzed the microstructural variation near the surface of an fcc nanofilm based on the Lennard-Jones potential. It is found that the atomic lattice near the surface becomes looser in comparison with the bulk, indicating that atoms in the bulk are located at the balance of repulsive forces, and the elastic moduli decrease with the decreasing thickness of the film accordingly. In addition, the decrease in moduli should be attributed to both the looser surface layer and smaller coordination number of surface atoms. Furthermore, it is found that both looser and tighter lattice near the surface can appear for a general pair potential and the governing mechanism should be attributed to the surplus of the nearest force to all other long range interactions in the pair potential. Surprisingly, the surplus can be simply expressed by a sum of the long range interactions and the sum being positive or negative determines the looser or tighter lattice near surface respectively. To justify this concept, we examined ZnO in terms of Buckingham potential with long range Coulomb interactions. It is found that compared to its bulk lattice, the ZnO lattice near the surface becomes tighter, indicating the atoms in the bulk are located at the balance of attractive forces, owing to the long range Coulomb interaction. Correspondingly, the elastic modulus of one-dimensional ZnO chain increases with decreasing size. Finally, a kind of many-body potential for Cu was examined. In this case, the surface layer becomes tighter than the bulk and the modulus increases with deceasing size, owing to the long range repulsive pair interaction, as well as the cohesive many-body interaction caused by
基金Supported by the Academy of Sciences,Malaysia and Ministry of Science and Technology & Innovation
文摘Liquid argon flow along a nanochannel is studied using molecular dynamics (MD) simulation in this work.Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) is used as the MD simulator.The effects of reduced forces at 0.5,1.0 and 2.0 on argon flow on system energy in the form of system potential energy,pressure and velocity profile are described.Output in the form of three-dimensional visualization of the system at steady-state condition using Visual Molecular Dynamics (VMD) is provided to describe the dynamics of the argon atoms.The equilibrium state is reached after 16000 time steps.The effects on system energy,pressure and velocity profile due to reduced force of 2.0 (F2) are clearly distinguishable from the other two lower forces where sufficiently high net force along the direction of the nanochannel for F2 renders the attractive and repulsive forces between the argon atoms virtually non-existent.A reduced force of 0.5 (F0.5) provides liquid argon flow that approaches Poiseuille (laminar) flow as clearly shown by the n-shaped average velocity profile.The extension of the present MD model to a more practical application affords scientists and engineers a good option for simulation of other nanofluidic dynamics processes.
文摘使用SAC/SAC-CI方法,利用D95、D95(d)、6-311g以及6-311g(d)等基组,对Li2分子的基态(X1∑g+)、第一激发态(A1∑u+)及第二激发态(B1∏u)的平衡结构和谐振频率进行了优化计算。通过对四个基组的计算结果的比较,得出了D95(d)基组为四个基组中的最优基组的结论;使用D95(d)基组,利用SAC的GSUM(Group Sum of Operators)方法对基态(X1∑g+)、SAC-CI的GSUM方法对激发态(A1∑u+和B1∏u)进行单点能扫描计算,用正规方程组拟合Murrell-Sorbie函数,得到了相应电子态的完整势能函数;从得到的势能函数计算了与基态(X1∑g+)、第一激发态(A1∑u+)和第二激发态(B1∏u)相对应的光谱常数(Be,αe,ωe和ωexe),结果与实验数据较为一致。其中,基态、第一激发态与实验数据吻合得非常好。
文摘使用SAC/SAC-CI方法,利用D95(d),6-311g**以及cc-PVTZ等基组,对B2分子的基态(X3Σg-)和第一激发态(A3Σu-)的平衡结构和谐振频率进行了优化计算.通过对3个基组的计算结果的比较,得出了D95(d)基组为3个基组中的最优基组的结论;使用D95(d)基组,利用SAC的GSUM(Group Sum of Operators)方法对基态(X3Σg-),SAC-CI的GSUM方法对激发态(A3Σu-)进行单点能扫描计算,用正规方程组拟合Murrell-Sorbie函数,得到了相应电子态的完整势能函数;从得到的势能函数计算了与基态(X3Σg-)和第一激发态(A3Σu-)相对应的光谱常数(Be,αe,ωe和ωeχe),结果与实验数据吻合.
文摘基于线偏振光在充有被极化的铷原子的气室内传播时,在磁场的作用下会发生法拉第旋转这一现象,实现了一种基于法拉第旋转检测的铷原子矢量磁力仪。分析了它的工作原理,并测试了它对不同磁场的响应。测试结果表明,磁力仪灵敏度为1pT/Hz,测量范围为±60 n T,响应带宽为48 Hz。进一步研究了调制磁场和工作温度对铷原子磁力仪性能的影响,并提出了一些提高性能的方法。
