DFT study of oxygen-bridged Zn2+ ion pairs in Zn/ZSM-5 zeolites

A cluster model for Zn/ZSM-5 zeolite is proposed, which consists of an oxygen-bridged [Zn–O–Zn]²⁺ moiety attached to two framework aluminum ions of two adjacent ZSM-5 5-rings. Its stability and catalytic activity in ethane dehydrogenation were considered using the DFT method and compared with those for single Zn²⁺ ions in the same rings. It is shown that the oxygen-bridged Zn²⁺ pair is rather reactive towards ethane dissociation and that the rate-limiting step is release of hydrogen.     

Comparison of Non-Equilibrium Green’s Function and Quantum-Corrected Monte Carlo Approaches in Nano MOS Simulation

In this paper, we present a comparative study between non-equilibrium Green’s function and quantum-corrected Monte Carlo approaches for an ultra-short channel MOSFET. As a result, we have found that the both models are equivalent in the simulation of quantum transport in a nano-scale MOSFET. We will also demonstrate that impurity scattering in the source region and plasmon scattering at the drain-end of the channel especially influence the drain current based on the quantum-corrected Monte Carlo approach.     

Preparation and characterisation of chemisorbents based on heteropolyacids supported on synthetic mesoporous carbons and silica

The preparation of chemisorbents based on tungsto- and molybdophosphoric acids supported on two types of synthetic mesoporous carbons and two types of mesoporous silica is described. Strong solid acids with good accessibility to acid sites may potentially be effective adsorbents for the removal of basic molecular impurities, such as amines, from ultrapure manufacturing environments. Prepared materials were characterised by scanning electron microscopy, nitrogen adsorption, Fourier-transform infrared spectroscopy, powder X-ray diffraction, and equilibrium ammonia uptake. Composites of SBA-15 with heteropolyacids were synthesised. It was shown that the inclusion of HPAs into SBA-15 results in the loss of long range order. Adsorbents based on the HPAs impregnated into the supports with the open-pore morphology (Novacarb and SBA-15) were found to be promising materials. A composite of tungstophosphoric acid with sol–gel SiO₂ was found to have the highest ammonia uptake.     

Synthesis,structural evolution,and dielectric properties of a new perovskite solid solution (Pb0.5Sr0.5)(Zr0.5Ti0.5)O3–PbTiO3

To explore lead-reduced dielectric materials in the SrTiO₃–PbTiO₃–PbZrO₃ ternary system, a novel solid solution between relaxor ferroelectric (Pb_0.5Sr_0.5)(Zr_0.5Ti_0.5)O₃ and ferroelectric PbTiO₃, namely (1 − x)(Pb_0.5Sr_0.5) (Zr_0.5Ti_0.5)O₃–xPbTiO₃ (lead–strontium–zirconate–titanate [PSZT]–PT), has been synthesized in the perovskite structure by high-temperature solid-state reaction method in the form of ceramics. The crystal structure and phase symmetry of the materials synthesized were analyzed and resolved based on X-ray powder diffraction (XRD) data through both the Pawley and Rietveld refinements. The results of the structural refinements indicate that at low PT-concentration end of the solid solution system, for example, x = 0.05, the PSZT–PT solid solution exhibits a cubic structural symmetry (with the space group Pm-3m). As the PT concentration (x) increases, the structure of (1 − x)PSZT–xPT gradually transforms from the cubic to a tetragonal (P4mm) phase. In the composition range of x = 0.10–0.25, a mixture of the cubic and tetragonal phases was identified. As the concentration of PT increases, the proportion of the tetragonal phase increases at the expense of the cubic phase. For a composition of x > 0.25, a pure tetragonal phase is observed. The dielectric properties of the materials were studied by measuring the permittivity as a function of temperature at various frequencies. For the composition of x = 0.05, the temperature dependence of dielectric constant shows typical relaxor behavior. For x = 0.35, the dielectric peaks indicate a normal ferroelectric phase transition. Overall, a structural transformation from a central-symmetric, nonpolar cubic phase to a non-centrosymmetric, polar tetragonal phase is induced by the substitution of PT for PSZT in the pseudo-binary solid solution of (1 − x)PSZT–xPT, which also reveals an interesting relaxor to ferroelectric crossover phenomenon.     

Angle- and size-dependent characteristics of incoherent Raman and fluorescent scattering by microspheres. 2. Numerical simulation

The results of numerical simulation of inelastic scattering by microspheres with the use of a dipole model are presented. The formulas that are derived speed up the computation, thereby permitting larger-sized microspheres to be studied. The angular scattering cross section and depolarization are calculated for a wide range of size parameters as well as for different orientations of incident wave polarization. Calculations performed with small incremental changes in size permit the influence of morphology-dependent resonance (MDR) on the power and angular distribution of scattered radiation to be studied. TM and TE types of MDR produce enhanced scattering of the incident wave with vertical and horizontal polarization; the corresponding shape of the phase function becomes oscillatory. Special attention is paid to the simulation of backward scattering by water droplets, which is important for Raman lidar applications.     

Observation of3He crystal nucleation from the superfluid phases

A CCD camera operating at T = 65 K was mounted in the vacuum space of our nuclear demagnetization cryostat. This has allowed us to make observations of³He crystals at temperatures below the superfluid phase transitions, in contrast to direct optical observations, which have so far been limited to T 20 mK.1 The good thermal equilibrium provided by the superfluid allows us to nucleate single crystals of³He in the region of the cell visible to the optical system. This occurs either spontaneously (due either to gravitational pressure gradients or local surface defects) or as a result of a small applied heat pulse.     

Liquidus Temperatures of Cryolite Melts With Low Cryolite Ratio

The effect of calcium fluoride on liquidus temperatures of the cryolite melts with a low cryolite ratio (CR) was studied. The systems KF-NaF-AlF₃ and KF-LiF-AlF₃ with CRs of 1.3, 1.5, and 1.7 have been investigated. The liquidus curves of systems containing CaF₂ are different and depend on the K/(K + Na) and K/(K + Li) ratios. In potassium cryolite with CRs of 1.3 and 1.5, the calcium fluoride solubility is low and increases with NaF (LiF) concentration.     

Stability analysis of some classes of nonlinear switched systems with time delay

Stability of certain classes of nonlinear time-delay switched systems is studied. For the corresponding families of subsystems, conditions of the existence of common Lyapunov–Razumikhin functions are found. The fulfilment of these conditions provides the asymptotic stability of the zero solutions of the considered hybrid systems for any switching law and for any nonnegative delay. Some examples are presented to demonstrate the effectiveness of the obtained results.