A Fitting Procedure for Magnetic Multiphase Materials Mössbauer Spectra

In this work a practical method of fitting complex multiphase Mössbauer effect spectra is proposed. The task is simplified imposing specific restrictions to the analysing functions, which are appropriate for cases where the component phases spectra do not change substantially during the process under study. The ME spectra can be analysed using the phases subspectra, by defining only a reduced number of parameters. The constraints are equivalent to assume a Doppler velocity transformation v=(v–_m)B _m0/B _m+_m0 for each phase, where _m and B _m are fitting parameters containing information on the phase mean isomer shift and hyperfine field and _m0 and B _m0 their reference values. In this manner physically meaningful results are easy to obtain. The idea was applied to partially nitrogenated R₂Fe₁₇N _x (R= Sm and Y) and partially hydrogen-decomposed Nd–Fe–B materials.     

Franck–Condon Factors and r‐Centroids for the B–, C–, F–, and G–X Band Systems of YF Molecule

The Franck–Condon factors and r‐centroids, which are very closely related to relative transition probabilities, have been evaluated by a more reliable numerical integration procedure for the B¹π–X¹Σ⁺, C¹Σ⁺–X¹Σ⁺, F¹Σ⁺–X¹Σ⁺, and G¹π–X¹Σ⁺ band systems of the YF molecule, using suitable potentials.     

Preconcentration and Separation of Gold(III) from Ore Samples by Solid-Phase Extraction Prior to Its Catalytic Fluorescent Determination

ABSTRACT

A new catalytic kinetic fluorescent quenching method for the determination of trace gold(III) was investigated. The method was based on the catalytic effect of gold on oxidation of 3-(3′-methylphenyl)-5- (2′-arsenoxylphenylazo) rhodanine by hydrogen peroxide in potassium hydrogen phthalate–hydrochloric acid (pH = 3.4). Under the optimum conditions, the great decrease of fluorescence intensity has a linear relationship against the concentration of gold in the range of 0 to 12.0 µg·L^?1 with a detection limit of 6.0 × 10^?10g·L^?1. The coexistent metal ions can be separated, and gold can be enriched by TBP resin of solid-phase extraction, which greatly improves the selectivity and sensitivity of the system. The method can be used to determine trace amounts of gold in ore samples successfully with satisfactory results.     

Organic radical molecular solids based on [(TCNQ)n] (n=1 or 2): Syntheses, crystal structures, magnetic properties and DFT analyses

Four molecular solids consisting of the 7,7,8,8-tetracyanoquinodimethane (TCNQ) radical and benzylpyridinium or benzylquinolinium derivatives with molar ratios of 1:1 (1-3) and 2:1 (4) have been prepared and characterized. In the crystals of 1 and 3, TCNQ⁻ monoanions and the corresponding cations form segregated stacks, which are regular in 1 but irregular in 3. Instead of segregated stacks, TCNQ⁻ monoanions in 2 form isolated π-dimers. In the crystals of 4, two crystallographic independent TCNQ species possess almost equal fractional negative charge (ca. −0.5). Two types of TCNQ species form a tetrad, these tetrads make a TCNQ stack with the pattern …BAAB…BAAB… along the crystallographic a-b direction. The magnetisms for 1-4 can be simply explained by the formation of singlet spin state. A broken symmetry approach in a density functional theory framework at the ub3lyp/6-31 g level was used to calculate the magnetic exchange constants in 1-4. The results qualitatively demonstrate the observed magnetic properties.     

Vanadium carbide coatings on die steel deposited by the thermo-reactive diffusion technique

Thermal reactive diffusion coating of vanadium carbide on DIN 1.2367 die steel substrate was performed in a powder mixture consisting of ferro-vanadium, ammonium chloride, alumina and naphthalene at 950, 1050 and 1150 °C for 1-5 h. The carbide layers were characterized by means of microstructure, microhardness, X-ray diffraction and chemical analysis. Depending on the coating process time and temperature, the thickness of the vanadium carbide layer formed on the substrate ranged from 2.3 to 23.2 μm. The hardness of vanadium carbide layers was about 2487 HV. Dry wear tests for uncoated and coated DIN 1.2367 die steel were carried out on pin-on-disk configuration and at a sliding speed of 0.13 m/s. The results showed superior wear properties of the coated samples. The kinetics of vanadium carbide coating by the pack method was also studied and the activation energy for the thermo-reactive diffusion process was estimated to be 173.2 kJ/mol.     

Are linear algorithms always good for linear problems?

We exhibit linear problems for which every linear algorithm has infinite error, and show a (mildly) nonlinear algorithm with finite error. The error of this nonlinear algorithm can be arbitrarily small if appropriate information is used. We illustrate these examples by the inversion of a finite Laplace transform, a problem arising in remote sensing.     

Mathematical modelization of equatorial waves

Our purpose is to calculate waves propagating along the equator in an oceanic domain and the influence of a characteristic mean equatorial circulation on the nature of these waves. Equations satisfied by perturbations of currents and temperature are of the Navier-Stokes type and have been linearized around a stationary solution. Existence and uniqueness of the solution have been proved. Numerical experiments have been carried out and provided us with time-dependent values. The excited waves are exhibited by Fourier analysis of these time series.     

B-convergence properties of defect correction methods. II

Summary B-convergence properties of defect correction methods based on the implicit Euler and midpoint schemes are discussed. The property ofB-convergence means that there exist global error bounds for nonlinear stiff problems independent of their stiffness. It turns out that the orders ofB-convergence of these methods coincide with the conventional orders of small (whereL is a Lipschitz constant of the right-hand side). In Part I these assertions are reduced to the validity of the so-called HypothesisA which is discussed in greater detail in Part II. Numerical experiments confirming the theoretical analysis are also given in Part II.     

On quadratic and sesquilinear functionals

LetX be a leftA-module, whereA is either a complex Banach *-algebra with an identity element or the field of quaternions. The main result of this note is that forQ, anA-quadratic functional defined onX, there exists a sesquilinear functionalB such thatB(x,x)=Q(x) holds for allxX.