Viscous detonation in H2‒O2‒Ar using intrinsic low-dimensional manifolds and wavelet adaptive multilevel representation

A standard ignition delay problem for a mixture of hydrogen-oxygen-argon in a shock tube is extended to the viscous regime and solved using the method of intrinsic low-dimensional manifolds (ILDM) coupled with a wavelet adaptive multilevel representation (WAMR) spatial discretization technique. An operator-splitting method is used to describe the reactions as a system of ordinary differential equations at each spatial point. The ILDM method is used to eliminate the stiffness associated with the chemistry by decoupling processes which evolve on fast and slow time scales. The fast time scale processes are systematically equilibrated, thereby reducing the dimension of the phase space required to describe the reactive system. The WAMR technique captures the detailed spatial structures automatically with a small number of basis functions thereby further reducing the number of variables required to describe the system. A maximum of only 300 collocation points and 15 scale levels yields results with striking resolution of fine-scale viscous and induction zones. Additionally, the resolution of physical diffusion processes minimizes the effects of potentially reaction-inducing artificial entropy layers associated with numerical diffusion.     

Defect structure of Cu2+ center in K2SO4‒Na2SO4‒ZnSO4 glasses

The spin Hamiltonian parameters (g factors g _//, g _⊥ and hyperfine structure constants A _//, A _⊥) of Cu²⁺ in K₂SO₄?Na₂SO₄?ZnSO₄ glasses are calculated from the high-order perturbation formulas of 3d⁹ ion in tetragonal octahedral sites. The calculated results are in agreement with the observed values. Since the EPR parameters are sensitive to the local structure of a paramagnetic impurity center, the defect structure of Cu²⁺ center in K₂SO₄?Na₂SO₄?ZnSO₄ glasses is estimated. The validity of results is discussed.     

Synthesis and Luminescent Properties of 1,4,5-Triphenylimidazole‒Phenothiazine Fluorophores

Two blue donor–acceptor fluorophores with 1,4,5-triphenylimidazole as the electron-transporting unit and phenothiazine as the hole-transporting unit were synthesized by grafting 1,4,5-triphenylimidazole moieties onto 3- and 3,7-position of the phenothiazine core and characterized by spectroscopic methods. Their thermal stability, photophysical, electrochemical and electroluminescence properties were systematically investigated. These compounds exhibit good thermal stability and show blue emission in dichloromethane solution and thin solid films. The solution-processed doped devices were fabricated by using these fluorophores as the emitting dopant in 1,3-bis(N-carbazolyl)benzene host, in which the device fabricated from the fluorophore containing two 1,4,5-triphenylimidazole moieties exhibited blue emission with a luminance of 648 cd/m² and external quantum efficiency of 1.48%.

     

A positron beam Doppler broadening analysis of formation and recovery of defects produced by ion irradiation in Fe‒C‒Cu alloys

Mechanisms of radiation embrittlement of reactor pressure vessel steels remain to be fully understood, particularly the nature of so-called ‘matrix defects’. One possible mechanism is vacancy cluster formation, probably assisted by cascade damage. In order to investigate the effect of copper on the formation and annealing processes of vacancy clusters, ion-irradiated Fe?C and Fe?C?Cu were investigated using a variable energy positron beam. Doppler broadening analysis revealed that vacancy-type defects are produced by ion irradiation and that copper addition reduces the open volume of the defects. Post irradiation annealing suggested the vacancy clusters do not have a substantial role in irradiation hardening.     

Theoretical study of cooperativity between hydrogen bond‒hydrogen bond,halogen bond‒halogen bond and hydrogen bond‒halogen bond in ternary FX…diazine…XF (X = H and Cl) complexes

ABSTRACT

In the present work, the cooperativity between hydrogen bond?hydrogen bond, halogen bond?halogen bond and hydrogen bond?halogen bond in ternary FX…diazine…XF (X = H and Cl) complexes is theoretically investigated. The sign of cooperative energy (E_coop) obtained in all of the triads is positive which indicates that the ternary complex is less stable than the sum of the two isolated binary complexes. Moreover, our calculations show that E_coop value in triads increases as FX…pyridazine…XF > FX…pyrimidine…XF > FX…pyrazine…XF. In agreement with energetic, geometrical and topological properties, electrostatic potentials and coupling constants across ¹⁵N…X?¹⁹F (X = ¹H or ³⁵Cl) hydrogen and halogen bonds indicate that hydrogen and halogen bonds are weakened in the considered complexes where two hydrogen and halogen bonds coexist. As compared to N…H hydrogen bond, it is also observed that cooperativity has greater effect on N…Cl halogen bond.     

Investigation of Cr-atom clustering in Fe‒Cr model alloys under irradiation

Irradiation-induced microstructure in Fe?Cr model alloys, 0.5 MeV-He ion-irradiated at room temperature, was investigated by atom probe tomography (APT). The APT results showed the formation of Cr-atom clustering depending on the ion-penetration depth. Although the Cr-atom clustering was observed in the irradiation damaged zone, this effect was not dominant in the less-damaged zone. In addition, we performed computer simulations using the Metropolis–Monte Carlo (MMC) method for investigating the tendency to form Cr-atom clustering in binary Fe?Cr alloys. The simulation results revealed the formation of Cr-atom clustering. The degree of Cr-atom clustering for the APT analysis and the MMC simulation was verified by plotting the Cr?Cr radiation distribution function. It was found that the number of Cr atoms, located in the first and second nearest-neighboring sites, increased significantly. Both results support the formation of Cr-clustering, which is believed to be a source of radiation hardening. The application of two techniques, APT and the MMC simulation, provided complementary information on the radiation-induced microstructure.     

Space‒time inhomogeneity of the electron flow in pyroelectric X-ray sources

The operating conditions of X-Ray sources based on LiNbO₃ crystals are investigated during heating-cooling cycles. It is demonstrated that the radiation intensity is unstable. The radiation is accompanied by electrical breakdowns in the Z plane of the crystals and emission of photon packets not described by the Poisson distribution. Visualization of the electron beam through the grid electrode by a luminescent screen showed that the electron beam is not uniform in the Z-plane of the crystal and greatly changes with temperature. It is found that, under definite conditions, the numerous redistributions of the intense emission zones occurred between different areas at Z-surface of the crystal. Possible reasons for the observed effects are examined. The obtained data are important for creating pyroelectric X-ray and neutron sources presuming the usage of strong electric fields whose strength reaches 10⁵ V/cm.     

Prediction of the effect of plastic-strain stabilization under cyclic deformation based on the structural‒temporal approach

On the basis of modification of the relaxation model of plasticity developed previously for the case of single loading, a new model of cyclic deformation is formulated. It is shown that the introduction of only one constant time parameter dependent on the material structure makes it possible to compose a simple calculation scheme of accumulation of residual strains under multiple cycling of samples.     

Influence of annealing on the structure of nanoporous oxide films on the surface of titanium‒aluminum powder alloy

Oxide films obtained during anodization of Ti?40% Al sintered powder samples in fluorine-containing electrolytes are investigated. With scanning electron microscopy and X-ray phase analysis, it is demonstrated that an X-ray amorphous nanoporous anodic oxide film is formed on the surface of the powder microparticles under optimal anodization conditions. After annealing at T = 1093 K in air and vacuum (10^?2 Pa), the oxide films are revealed to crystallize with its regular porous structure retained. The composition of the polycrystalline anodic-oxide films annealed in air is a mixture involving TiO₂ (anatase and rutile) and α- and γ-Al₂O₃ phases and Ti₂O₃ and Al₂TiO₅ traces. The vacuum annealing process makes it possible to identify TiO₂, in which anatase is the main phase, α- and γ-Al₂O₃, and Ti₂O₃ and TiO traces. However, rutile is not revealed. The presented results indicate that the application of the anodic nanostructuring of Ti?40% Al powders is promising for the obtainment of new photocatalytic active nanomaterials.     

Analysis of the Crystallogeometry of Tetragonal Martensite in Indium‒Cadmium Alloys by the Method of Electron Back-Scattering Diffraction

Doklady Physics - Electron back-scattering diffraction shows that a package structure consisting of colonies of tetragonal lamella plates is formed when cooled below the temperature of the...     

Changes in the structure and composition of the surface of a cathode upon long-term interaction with helium‒neon plasma

The findings of an investigation into the impact of ions on the atomic state of the upper layer of He?Ne laser cathodes are presented. The research results are obtained using electron-probe microscopy, X-Ray photoelectron spectroscopy, and Auger spectroscopy, including the scanning mode. Changes in the surface compositions of the cathodes and active-element mirrors of lasers are revealed before and after tests.     

On the preparation of CuInSe<Subscript>2</Subscript> thin films via two‒stage selenization

A two-stage selenization method for preparing CuInSe₂ thin films in a carrier-gas (nitrogen) flow is developed. The dependences between the morphology and structure of CuInSe₂ thin films and the selenization temperature are studied via electron microscopy and X-ray diffraction analysis. It is demonstrated that the film incorporates copper and indium selenides in the temperature range 300°C ≤ T < 400°C and a stoichiometric film with ordered chalcopyrite is formed at Т = 400°С. The possible mechanism whereby a CuInSe₂ thin film is generated with the participation of selenization centers, namely, Cu₂Se and In₂Se₃ grains, is discussed.     

Comprehensive investigations of interaction properties of polylactic Acid‒Attapulgite composite by reactive molecular dynamics simulations and dispersion corrected DFT calculations

We have evaluated the interactive nature of attapulgite (ATB) and PLA (Poly (lactic acid)) by dispersion corrected density functional theory (DFT‒D2) calculations and reactive molecular dynamic (MD) simulations. Our DFT‒D2 findings revealed that PLA interacted strongly with pristine and calcined ATB surface with interaction energies of -4.706 and -10.101 eV, respectively. The accuracy of obtained interaction energies has been validated against the advanced second order Møller–Plesset level. Atom‒in‒molecule (AIM) analysis illustrated that the interactive nature was typical for the chemisorption (high polar and partially covalent) in PLA/calcined ATB and strong physisorption (hydrogen bonding) in PLA/pristine ATB system. Finally, reactive MD simulations at room temperature showed that as result of strong attraction between PLA and ATB surface a clear approaching and bonding procedure between O atom from PLA and H/Al atom of ATB was observed in pristine/calcined crystal.     

Effect of Fe,Co, Ni and Cd CO‒activation on luminescence emission and decay of CaS:Ce phosphors

Cathodoluminescence (CL), photoluminescence (PL), thermoluminescence (TL) spectra, and decay after laser beam excitation of cerium-activated CaS phosphors doped with Fe, Co, Ni or Cd have been investigated. These studies shed some light on the nature of luminescence centres and the association of various groups of traps with the dopants. Effect of concentiation variation of these four elements on emission and decay characteristics of CaS:Ce phosphor has been discussed. In contrast with the earlier publication [W. Lehmann and F. M. Ryan, J. Electrochem. Soc. 119, 275 (1972)] we have found that Ni is an effective killer, Cd ineffective and Co has no clearly observable effect. Fe has also been found to be an effective killer for CaS:Ce phosphors. Ni and Fe appear to be more effective quenchers for shorter wavelength emission band characteristic of Ce in CaS.     

Influence of gamma radiation and magnetic resonance imaging radiation on micro-structure,hardness and electrochemical corrosion behavior of Co‒Cr-based dental alloy

The effects of therapeutic gamma radiation at 10, 20 and 30 kGy and magnetic resonance imaging radiation from a 1.5 T MR scanner on the micro-structure, electrochemical corrosion behavior and micro-hardness of commercial dental Magnum H50 (Co=64%, Cr=29%, Mo=6.5%) alloy have been investigated. The corrosion rate, corrosion resistance, corrosion potential and corrosion current density values of the alloy treated with 0.5 M HCl vary due to gamma and magnetic resonance imaging radiation. At 30 kGy, the corrosion resistance of Magnum H50 reaches a minimum value and the corrosion rate obtains a maximum value. The Vickers hardness value of the Magnum H50 alloy decreases after both gamma and magnetic resonance imaging radiation.     

X-Ray Diffraction and Mössbauer Studies of the Structural Features of BiFe<Subscript>1 ‒ <Emphasis Type="Italic">x</Emphasis></Subscript>Zn<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>O<Subscript>3</Subscript> Multiferroics

The structure of ceramic BiFe_1?xZn_xO₃ multiferroic samples is investigated using the X-ray diffraction method and Mössbauer spectroscopy. X-ray diffraction analysis of the samples indicates the existence of the Bi₁₂(Bi_0.5Fe_0.5)O_19.5 impurity phase. High-temperature heating of the samples generates additional phases. The parameters of the Mössbauer spectra depend on the zinc concentration. In this case, for pure bismuth ferrite, the spectrum is a superposition between two Zeeman sextets and two paramagnetic doublets arising from two nonequivalent magnetic and electrical positions occupied by iron ions at the crystallattice sites of a sample. The replacement of iron ions with zinc ions substantially affects the spectrum parameters. This is probably related to changes in the spin-cycloid structure typical of multiferroics, the destruction of which stimulates the appearance of significant magnetoelectric interactions.