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221.
Chi‐Hui Chou 《中国化学会会志》2016,63(1):129-135
In the framework of the self‐interaction‐free time‐dependent density‐functional theory (TDDFT), we have performed three‐dimensional ab initio calculations of Ne atoms in near‐infrared (NIR) laser fields subject to excitation by a single extreme ultraviolet (XUV) attosecond pulse (SAP). The TDDFT equations are solved accurately and efficiently by means of the time‐dependent generalized pseudo spectral (TDGPS) method. We have explored the transient dynamical behavior of the sub‐cycle high harmonic generation (HHG) for transitions from the excited states to the ground state and found oscillation structures with respect to the time delay between the SAP and NIR fields. We investigate the harmonic emission spectrum from singly excited state 2p3s, 2p4s, 2p3d, 2p5s, 2p4d and 2p6s, 2p5d and the virtual states 2p3p‐, 2p4f‐ and 2p4p+ as the function of time delay. We explore the sub‐cycle Stark shift phenomenon in NIR fields and its influence on the photon emission process. Our analysis reveals several novel features of the sub‐cycle transient HHG dynamics and spectra, the quantum interference pattern between different multiphoton excitation pathways, and we identify the mechanisms responsible for the observed peak splitting in the photon emission spectra. 相似文献
222.
M. Sadhukhan Amlan K. Roy P. K. Panigrahi B. M. Deb 《International journal of quantum chemistry》2016,116(5):377-387
The mechanism of ionization of an H atom interacting with intense laser electric fields is altered when a strong, oscillating magnetic field is applied along a direction parallel to the laser field. In this first study, these two strongly nonperturbative situations have been combined together and the corresponding time‐dependent (TD) Schrödinger equation has been numerically solved without using any basis set. The electric field arising out of the magnetic field and the magnetic field arising out of the laser electric field are found to be negligibly small, thereby not affecting the results. There are two main, apparently counter‐intuitive results from this study of parallel fields of the same frequency but different field strengths: (1) In presence of an oscillating magnetic field, the ionization rate due to the laser field diminishes, and (2) increasing the laser intensity, keeping the magnetic field strength the same, makes the electron density ionize with a lesser rate, in contrast to the situation with intense lasers in the absence of a strong TD magnetic field. © 2015 Wiley Periodicals, Inc. 相似文献
223.
Jiliang Wang Hongfeng Li Peng Chen Meiqi Zhang Wenbin Sun Pengfei Yan 《无机化学与普通化学杂志》2016,642(5):368-371
The reaction of 2‐aldehyde‐8‐hydroxyquinoline, histamine, and YbX3 · 6H2O (X = NO3–, ClO4–) affords two ytterbium complexes [Yb(nma)2] · ClO4 · 2CH2Cl2 ( 1 ) and [Yb(nma)(NO3)2(DMSO)] · CH3OH ( 2 ) (Hnma = N‐(2‐(8‐hydroxylquinolinyl)methane(2‐(4‐imidazolyl)ethanamine))). The crystal structures were determined by X‐ray diffraction and it has been revealed that the anions have played important role in the assembly. In the case of 1 , the Yb3+ ions are completely encapsulated by two nma ligands with uncoordinated perchlorate anion balancing the positive charge. In the case of 2 , the Yb3+ ions are ligated by the ligand, oxygen atoms of the nitrate ion, and DMSO. Both complexes exhibit essential NIR luminescence of Yb3+ ions. 相似文献
224.
Thorsten Will Michael C. Hutter Johann Jauch Volkhard Helms 《Journal of computational chemistry》2013,34(28):2485-2492
Besides all their conformational degrees of freedom, drug‐like molecules and natural products often also undergo tautomeric interconversions. Compared to the huge efforts made in experimental investigation of tautomerism, open and free algorithmic solutions for prototropic tautomer generation are surprisingly rare. The few freely available software packages limit their output to a subset of the possible configurational space by sometimes unwanted prior assumptions and complete neglection of ring‐chain tautomerism. Here, we describe an adjustable fully automatic tautomer enumeration approach, which is freely available and also incorporates the detection of ring‐chain variants. The algorithm is implemented in the MolTPC framework and accessible on SourceForge. © 2013 Wiley Periodicals, Inc. 相似文献
225.
Shengwei Deng Arkadii Arinstein Eyal Zussman 《Journal of Polymer Science.Polymer Physics》2017,55(6):506-514
The microstructure of polymer matrix under cylindrical confinement is key to understanding the size‐dependent thermomechanical behavior of electrospun nanofibers. Coarse‐grained molecular dynamics simulation was applied here to probe polymer systems under cylindrical confinement, prepared with or without pre‐stretching. Simulation results showed that below a certain radius, a noticeable increase of the elastic modulus is observed with the decrease of the radius of cylindrical confinement. This size‐dependent mechanical behavior correlated to the degree of polymer chain orientation. Modulation of density and bond orientation in the radial direction was observed: the density and bond orientation began to oscillate, increasing the oscillation amplitudes with decreases in the radius. Such behavior suggests that the cylindrical confinement enhances the bond alignment of the entire fiber and not in the near‐surface layers only. The unstretched fibers had uniform density distribution along the fiber axis, while the stretched fibers demonstrated a fluctuation in density distribution. The crossover radius of size‐dependent behavior was two orders of magnitude smaller than observed in real experiments, demonstrating that the confinement affects some internal fiber scale, which exceeds the scale of individual macromolecules, and this internal scale may be related to supramolecular structures of the polymer matrix rather than the individual macromolecules. © 2017 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2017 , 55, 506–514 相似文献
226.
廖福成 《应用数学和力学(英文版)》1996,17(4):319-331
AGENERALFREQUENCYDEPENDENTDIGITALOPTIMALPREVIEWSERVOSYSTEMAGENERALFREQUENCYDEPENDENTDIGITALOPTIMALPREVIEWSERVOSYSTEM¥LiaoFuch... 相似文献
227.
Zhichun Zhai 《Journal of Mathematical Analysis and Applications》2009,356(2):642-658
We obtain Strichartz estimates for the fractional heat equations by using both the abstract Strichartz estimates of Keel-Tao and the Hardy-Littlewood-Sobolev inequality. We also prove an endpoint homogeneous Strichartz estimate via replacing by BMOx(Rn) and a parabolic homogeneous Strichartz estimate. Meanwhile, we generalize the Strichartz estimates by replacing the Lebesgue spaces with either Besov spaces or Sobolev spaces. Moreover, we establish the Strichartz estimates for the fractional heat equations with a time dependent potential of an appropriate integrability. As an application, we prove the global existence and uniqueness of regular solutions in spatial variables for the generalized Navier-Stokes system with Lr(Rn) data. 相似文献
228.
For segmentation method to be useful it must be fast, easy to use, and produce high quality segmentations, but few algorithms can offer this in various conditions and applications. In this paper, we propose a context dependent graph-based method for transition region extraction and thresholding. The graph-based approach is introduced into image thresholding, and context dependent graph is constructed from a given image, which can adaptively extract the pixel context and shape information because of the scalable neighborhood. Then an edge weight function is defined as the measure of possible transition pixels, and a robust fully automatic scheme for the optimal threshold is also presented. The proposed approach is validated both quantitatively and qualitatively. Compared with the traditional state-of-art algorithms on synthetic and real images, as well as laser cladding images, the experimental results suggest that the new proposal is efficient and effective. 相似文献
229.
Silvio Dutz M.E. Hayden Allison Schaap Boris Stoeber Urs O. Häfeli 《Journal of magnetism and magnetic materials》2012
Magnetic microspheres (MMS) are useful tools for a variety of medical and pharmaceutical applications. Typically, commercially manufactured MMS exhibit broad size distributions. This polydispersity is problematic for many applications. Since the direct synthesis of monodisperse MMS is often fraught with technical challenges, there is considerable interest in and need associated with the development of techniques for size-dependent fractionation of MMS. In this study we demonstrated continuous size-dependent fractionation of sub-micron scale particles driven by secondary (Dean effect) flows in curved microfluidic channels. Our goal was to demonstrate that such techniques can be applied to MMS containing superparamagnetic nanoparticles. To achieve this goal, we developed and tested a microfluidic chip for continuous MMS fractionation. Our data address two key areas. First, the densities of MMS are typically in the range 1.5–2.5 g/cm3, and thus they tend be non-neutrally buoyant. Our data demonstrate that efficient size-dependent fractionation of MMS entrained in water (density 1 g/cm3) is possible and is not significantly influenced by the density mismatch. In this context we show that a mixture comprising two different monodisperse MMS components can be separated into its constituent parts with 100% and 88% success for the larger and smaller particles, respectively. Similarly, we show that a suspension of polydisperse MMS can be separated into streams containing particles with different mean diameters. Second, our data demonstrate that efficient size-dependent fractionation of MMS is not impeded by magnetic interactions between particles, even under application of homogeneous magnetic fields as large as 35 kA/m. The chip is thus suitable for the separation of different particle fractions in a continuous process and the size fractions can be chosen simply by adjusting the flow velocity of the carrier fluid. These facts open the door to size dependent fractionation of MMS. 相似文献
230.
The reaction of metallic bismuth with either tungsten tetrachlorideoxide WOCl4 at 650 K or tungsten tetrabromideoxide WOBr4 at 670 K, respectively, leads to BiX2[W2O2X6] (X = Cl, Br) as black, lustrous crystal needles. The crystal structure determinations (triclinic, P$\bar{1}$ ) show the two isotypic structures to be closely related to Hg0.55[W2O2Cl6] with the presence of 1D‐polymeric W2O2X6 double strands. Dinuclear [Bi2X4]2+ cations are embedded in the host structure via secondary W–X ··· Bi bonds. Unlike the other members of theMy[W2O2X6] structure family, which crystallize monoclinic and show crystallographic equivalent tungsten atoms, BiX2[W2O2X6] has independent tungsten sites. Nevertheless, an assignment of an individual oxidation state to the tungsten atoms within the W2 group (W–W 2.8321(4) Å for X = Cl, 2.8985(4) Å for X = Br) is not possible and a dynamic intervalent state W(IV, V) is assumed. Electrical conductivity measurements for BiCl2[W2O2Cl6] show semi‐conductive behavior with a very small band gap of 70 meV and a high conductivity of around 0.5 Ω–1cm–1 at temperatures above 220 K. A temperature dependence of the activation energy of charge transport is present and interpreted by the Varshni model. 相似文献