Growth characteristics of spherical titanium oxide nanoparticles during the rapid gaseous detonation reaction

The nanosize grain growth characteristics of spherical single-crystal titanium oxide (TiO₂) during the rapid gaseous detonation reaction are discussed. Based on the experimental conditions and the Chapman–Jouguet theory, the Kruis model was introduced to simulate the growth characteristics of spherical TiO₂ nanoparticles obtained under high pressure, high temperature and by rapid reaction. The results show that the numerical analysis can satisfactorily predict the growth characteristics of spherical TiO₂ nanoparticles with diameters of 15–300 nm at different affecting factors, such as concentration of particles, reaction temperature and time, which are in agreement with the obtained experimental results. We found that the increase of the gas-phase reaction temperature, time, and particle concentration affects the growth tendency of spherical nanocrystal TiO₂, which provides effective theoretical support for the controllable synthesis of multi-scale nanoparticles.     

Application of the first collision source method to CSNS target station shielding calculation

Ray effects are an inherent problem of the discrete ordinates method. RAY3 D, a functional module of ARES, which is a discrete ordinates code system, employs a semi-analytic first collision source method to mitigate ray effects. This method decomposes the flux into uncollided and collided components, and then calculates them with an analytical method and discrete ordinates method respectively. In this article, RAY3 D is validated by the Kobayashi benchmarks and applied to the neutron beamline shielding problem of China Spallation Neutron Source(CSNS)target station. The numerical results of the Kobayashi benchmarks indicate that the solutions of DONTRAN3 D with RAY3 D agree well with the Monte Carlo solutions. The dose rate at the end of the neutron beamline is less than10.83 μSv/h in the CSNS target station neutron beamline shutter model. RAY3 D can effectively mitigate the ray effects and obtain relatively reasonable results.     

Salt effect on molecular orientation at air/liquid methanol interface

The salt effects on molecular orientation at air/liquid methanol interface were investigated by the polarization-dependent sum frequency generation vibrational spectroscopy(SFG-VS). We clarified that the average tilting angle of the methyl group to be u = 308 58 at the air/pure methanol surface assuming a d-function orientational distribution. Upon the addition of 3 mol/L Na I, the methyl group tilts further away from the surface normal with a new u = 418 38. This orientational change does not explain the enhancement of the SFG-VS intensities when adding Na I, implying the number density of the methanol molecules with a net polar ordering in the surface region also changed with the Na I concentrations. These spectroscopic findings shed new light on the salt effects on the surfaces structures of the polar organic solutions. It was also shown that the accurate determination of the bulk refractive indices and Raman depolarization ratios for different salt concentrations is crucial to quantitatively interpret the SFG-VS data.     

Harmonic and attosecond pulse enhancement in the presence of noise

<正>In this paper,we theoretically investigate the effect of noise on the photoionization,the generation of the high-order harmonic and the attosecond pulse irradiated from a model He~+ ion.It shows that by properly adding noise fields,such as Gaussian white noise,random light or colored noise,both the ionization probabilities(IPs) and the harmonic yields can be enhanced by several orders of magnitude.Further,by tuning the noise intensity,a stochastic resonance-like curve is observed,showing the existence of an optimal noise in the ionization enhancement process.Finally,by superposing a properly selected harmonic,an intense attosecond pulse with a duration of 67 as is directly generated.     

High-accuracy three-dimensional aspheric mirror measurement with nanoprofiler based on normal vector tracing method

The demand for high-accuracy aspheric optical elements has increased significantly in recent years. The surface shapes of such optical elements must be measured with 1 nm Peak-to-Valley(PV) accuracy; however, it is difficult to achieve 1 nm PV accuracy with conventional methods. In this research, we developed a nanoprofiler based on the normal vector tracing method that can achieve the required accuracy. An aspheric mirror was measured by using the nanoprofiler, and repeatable, sub-nanometer measurements were achieved. Furthermore, we compared our nanoprofiler results with those of a Fizeau interferometer and found that the difference was within the systematic error.     

Preservation of entanglement in a two-qubit-spin coupled system

A theoretical scheme for preserving the entanglement in a two-qubit-spin coupled system in the presence of Dzyaloshinskii–Moriya (DM) anisotropic antisymmetric interaction is proposed. On the basis of a sequence of operations performed periodically on the system, the scheme can preserve the entanglement of the system starting from any initial state with any desired high precision for any desired long duration.     

Morphological evolution and visible light-induced degradation of Rhodamine 6G by nanocrystalline bismuth tungstate prepared using a template-based approach

The cleaning of water contaminated with organic dyes is a crucial problem nowadays. The search for good catalysts is intense, and bismuth tungstates have attracted a lot of attention because of their catalytic properties which are related to their crystal structure and morphology. In this study, we show that Bi₂WO₆ (BWO) crystals synthesized by the surfactant-assisted hydrothermal method create a different morphology than non-assisted crystals. With the assistance of the PVP surfactant, even the BWO crystalline structure could change, crystallizing into a high-symmetry metastable phase. These changes in morphology imply a decrease in BWO catalytic activity, which shows that insightful control of BWO synthesis is necessary to improve the BWO properties.     

Exploration of silver decoration concentration to enhance photocatalytic efficiency of titanium dioxide photocatalysts

Ag decoration on TiO₂ is favorable to absorption of visible light and wider absorption range. Ag nanoparticles playing the role of electron receivers on TiO₂ surface enhance photodegradation. However, excess Ag nanoparticles caused reduced specific surface area of photocatalysts and increased probability of charge recombination, resulting in lower photocatalytic efficiency. In this study, the influence of various Ag decoration concentrations on photocatalytic activity was investigated. Surface treatment by nitric acid after Ag decoration was performed to avoid excessive Ag deposition. The extent of Ag elimination and its impacts on photocatalytic activity were also explored. An optimum Ag content in the photocatalyst was achieved and photocatalytic efficiency was obviously improved. It was found that the number of calcination times affected the crystallinity and stability of photocatalysts. Better photocatalytic efficiency could be obtained after twice calcinations.     

Direct dynamics study of the hydrogen abstraction reaction of CF3CH2Cl + Cl → CF3CHCl + HCl

The hydrogen abstraction reaction of Cl atoms with CF₃CH₂Cl (HCFC‐133a) is investigated by using density function theory and ab initio approach, and the rate constants are calculated by using the dual‐level direct dynamics method. Optimized geometries and frequencies of reactants, transition state, and products are computed at the B3LYP/6‐311+G(2d,2p) level. To refine the energetic information along the minimum energy path, single‐point energy calculations are carried out at the G3(MP2) level of theory. The interpolated single‐point energy method is employed to correct the energy profiles for the title reaction. The rate constants are evaluated by using the canonical variational transition state theory with a small‐curvature tunneling correction over a wide range of temperature, 200–2000 K. The variational effect for the reaction is moderate at low temperatures and very small at high temperatures. However, the tunneling correction has an important contribution in the lower temperature range. The agreement between calculated rate constants and available experimental values is good at lower temperatures but diverges significantly at higher temperatures. © 2012 Wiley Periodicals, Inc. Int J Chem Kinet 44: 661–667, 2012     

Additive assisted hydrothermal synthesis,characterization and optical properties of one dimensional DyPO4:Ce3+ nanostructures

One dimensional nanostructures of cerium doped dysprosium phosphate (DyPO₄:Ce³⁺) were synthesized via hydrothermal route in the presence of different surfactants [sodium dodecyl sulfate (SDS), dodecyl sulfosuccinate (DSS), polyvinyl pyrollidone (PVP)] and solvent [ethylene glycol and water]. The prepared nanostructures were characterized by Powder X-ray diffraction (PXRD), Fourier transform infrared spectroscopy (FTIR), Field emission scanning electron microscopy (FE-SEM), Transmission electron microscopy (TEM), energy dispersive spectroscopy (EDS), UV-VIS-NIR absorption spectrophotometer and photoluminescence (PL) studies. The PXRD and FTIR results indicate purity, good crystallinity and effective doping of Ce³⁺ in nanostructures. SEM and TEM micrographs display nanorods, nanowires and nanobundles like morphology of DyPO₄:Ce³⁺. Energy-dispersive X-ray spectra (EDS) of DyPO₄:Ce³⁺nanostructures confirm the presence of dopant. UV-VIS-NIR absorption spectra of prepared compounds are used to calculate band gap and explore their optical properties. Luminescent properties of DyPO₄:Ce³⁺ was studied by using PL emission spectra. The effect of additives and solvents on the uniformity, morphology and optical properties of the nanostructures were studied in detail.