不同重力下窄通道内薄材料表面的火焰传播

在常重力下模拟微重力燃烧对载人航天器的火灾安全具有重要意义.窄通道就是这样一种可以有效限制自然对流的模拟设施.但是,不同重力下火焰传播的相似性仍然是有待研究的问题.本文用实验和数值模拟的方法,比较了不同重力下有限空间内热薄材料表面的逆风传播火焰.不同重力下火焰形状和火焰传播速度的比较表明,1cm高的水平窄通道可以有效地限制自然对流,在常重力下用这种通道能够模拟微重力下相同几何尺寸的通道中的火焰传播.因此,在地面上首先利用水平窄通道,模拟相同环境中的微重力火焰传播,然后考虑通道尺寸变化对火焰传播的影响,有可能成为地面模拟其他尺寸的空间中的微重力燃烧的方法.     

Half-metallic ferromagnetism in rocksalt and zinc-blende MS (M=Li, Na and K): A first-principles study

First-principles full-potential linearized augmented plane-wave method is used to investigate the electronic structure and magnetic properties of hypothetical zinc-blende and rocksalt LiS, NaS and KS. We find that all the compounds except rocksalt LiS exhibit half-metallic ferromagnetism with an integer magnetic moment of 1.00 μ_B per formula unit. The ferromagnetism results from the spin-polarization of p states of anion S. Total energies calculations indicate the rocksalt phase is lower in energy than the zinc-blende one. The total energy differences are about 0.38, 0.36 and 0.32 eV per formula unit for LiS, NaS and KS, respectively. Meanwhile, it is shown that rocksalt NaS and KS have the half-metallic gaps of 0.22 and 0.41 eV, respectively, and the half-metallic gaps are 0.03, 0.46 and 0.65 eV for zinc-blende LiS, NaS and KS, respectively. We also find the half-metallicity is robust against the lattice contraction up to 7% and 13% for rocksalt NaS and KS, respectively. Although rocksalt LiS is nonmagnetic and metallic at the equilibrium lattice constant, it shows half-metallic ferromagnetism when the lattice constant is larger than 5.40 Å.     

Time-dependent density functional theory study on electronic excited states of the hydrogen-bonded solute-solvent phenol-(H2O)n (n=3-5) clusters

The solute-solvent interactions of hydrogen-bonded phenol-(H₂O)_n (n=3-5) clusters in electronic excited states were investigated by means of the time-dependent density functional theory (TDDFT) method. The geometric structures and IR spectra in ground state, S₁ state, and T₁ state of the clusters, were calculated using the density functional theory (DFT) and TDDFT methods. Only the ring form isomer, the most stable one of the cluster, was considered in this study. Four, five and six intermolecular hydrogen bonds were formed in phenol-(H₂O)₃, phenol-(H₂O)₄, and phenol-(H₂O)₅ clusters, respectively. Based on the analysis of IR spectra, it is revealed that the “window region” between unshifted and shifted absorption bands in both S₁ and T₁ state becomes broader compared with that in ground state for the corresponding clusters. Furthermore, two interesting phenomenon were observed: (1) with the anticlockwise order of the ring formed by the intermolecular hydrogen bonds in the H-bonded phenol-(H₂O)_n (n=3-5) clusters, the strengths of the intermolecular hydrogen bonds decrease in all the S₀, S₁ and T₁ states; (2) upon electronic excitation, the smaller the distance between phenol and water is, the larger the change of intermolecular hydrogen bonds strength is. Moreover, the intermolecular hydrogen bond (phenolic OH is the H donor) is strengthened in excited state compared with that in ground state. But the intermolecular hydrogen bond (phenolic OH is the H acceptor) is weakened in excited state.     

Integral quantizations with two basic examples

The paper concerns integral quantization, a procedure based on operator-valued measure and resolution of the identity. We insist on covariance properties in the important case where group representation theory is involved. We also insist on the inherent probabilistic aspects of this classical–quantum map. The approach includes and generalizes coherent state quantization. Two applications based on group representation are carried out. The first one concerns the Weyl–Heisenberg group and the euclidean plane viewed as the corresponding phase space. We show that a world of quantizations exist, which yield the canonical commutation rule and the usual quantum spectrum of the harmonic oscillator. The second one concerns the affine group of the real line and gives rise to an interesting regularization of the dilation origin in the half-plane viewed as the corresponding phase space.     

Structural studies of AgSbTe2 under pressure: Experimental and theoretical analyses

The crystal structure of AgSbTe₂ has been refined using first-principles calculations, from which the ordering of the cations, Ag and Sb, was confirmed. The spontaneous formation of two (D4 and L1₁) phases at ambient and elevated pressure was demonstrated theoretically. The compound was also prepared and its high-pressure structural deformation sequence, ranging from ambient to 50.9 GPa, was observed with synchrotron radiation at room temperature. The compound underwent a pressure-induced amorphization (PIA) at 24.6 GPa and then started recrystallizing at 49.2 GPa. The bulk modulus (B₀) and pressure derivative of the bulk modulus (B_p) were determined experimentally to be 56.3 ± 5.1 GPa and 4.3 ± 0.8, respectively. We suggest that large displacements of Te atoms to Ag vacancy positions are responsible for PIA and the recrystallization.     

Unsupervised cell identification on multidimensional X‐ray fluorescence datasets

A novel approach to locate, identify and refine positions and whole areas of cell structures based on elemental contents measured by X‐ray fluorescence microscopy is introduced. It is shown that, by initializing with only a handful of prototypical cell regions, this approach can obtain consistent identification of whole cells, even when cells are overlapping, without training by explicit annotation. It is robust both to different measurements on the same sample and to different initializations. This effort provides a versatile framework to identify targeted cellular structures from datasets too complex for manual analysis, like most X‐ray fluorescence microscopy data. Possible future extensions are also discussed.     

Polarization control of an X‐ray free‐electron laser with a diamond phase retarder

A diamond phase retarder was applied to control the polarization states of a hard X‐ray free‐electron laser (XFEL) in the photon energy range 5–20 keV. The horizontal polarization of the XFEL beam generated from the planar undulators of the SPring‐8 Angstrom Compact Free‐Electron Laser (SACLA) was converted into vertical or circular polarization of either helicity by adjusting the angular offset of the diamond crystal from the exact Bragg condition. Using a 1.5 mm‐thick crystal, a high degree of circular polarization, 97%, was obtained for 11.56 keV monochromatic X‐rays, whereas the degree of vertical polarization was 67%, both of which agreed with the estimations including the energy bandwidth of the Si 111 beamline monochromator.     

Computational performance of Free Mesh Method applied to continuum mechanics problems

The free mesh method (FMM) is a kind of the meshless methods intended for particle-like finite element analysis of problems that are difficult to handle using global mesh generation, or a node-based finite element method that employs a local mesh generation technique and a node-by-node algorithm. The aim of the present paper is to review some unique numerical solutions of fluid and solid mechanics by employing FMM as well as the Enriched Free Mesh Method (EFMM), which is a new version of FMM, including compressible flow and sounding mechanism in air-reed instruments as applications to fluid mechanics, and automatic remeshing for slow crack growth, dynamic behavior of solid as well as large-scale Eigen-frequency of engine block as applications to solid mechanics.     

Dynamics of remote entanglement in one-dimensional Ising chains with Dzyaloshinskii-Moriya interactions

With the introduction of Dzyaloshinskii-Moriya (DM) interaction, dynamics of the remote entanglement in one-dimensional Ising chains is investigated. It is found that the DM interaction can excite the remote entanglement from an initial Néel state. For a given strength of DM interaction, the concurrence between the end spins oscillates and decreases simultaneously with the increase of the chain’s length, and drops to zero at a critical length. For the chains with two and three spins, it is very interesting that the dynamics of the staggered magnetization (or the chiral parameter) can be used to qualitatively estimate the evolution of the remote concurrence between the end spins. At last, we discuss the generation of W state from the Ising chain with DM interactions, and it is obtained that W state can only be prepared in the three-qubit and four-qubit chains with a specific strength of DM interaction.     

A simple and accurate equation of state for hard-disk fluids

A long-standing problem for hard-disk fluids is to find a simple and accurate equation of state. By observing the known updated virial coefficients from up to , we obtain an accurate empirical formula, with errors less than 0.5%. We further assume that the empirical formula is valid for all the virial coefficients. Using this assumption, we obtain a simple and accurate equation of state. In the density range 0<ρa²≤0.83, the predicted pressures are in good agreement with the simulation results. For 0<ρa²≤0.70, the errors are less than 0.007%. Even at ρa²=0.83, the error is only 0.5%.