Formulation of N- and ν-representable density functional theory. V. Exchange-only self-consistent field

The concept of a self-consistent field is developed within the version of density functional theory based on local-scaling transformations. It is shown that in this context there arise two types of consistency: one relating to the charge-consistency within an orbit and another to “orbit jumping.” The latter is analyzed in terms of one-particle equations. The connection with other methods is discussed. © 1992 John Wiley & Sons, Inc.     

Use of new composite materials for the determination of Cu, Cd, Mo, As, and Sb in biological samples by radiochemical neutron activation analysis

Summary  Vezetéknév     

Local solution for the Kadomtsev-Petviashvili equation with periodic conditions

In this article we prove a local existence and uniqueness theorem for the Kadomtsev-Petviashvili Equation (u _t +u _xxx +uu _x ) _x −u _yy =0) in the Sobolev spaces of orders≥3, with initial values in the same spaces, and periodic boundary conditions. This theorem improves previous results based upon the application of singular perturbation techniques.     

Mössbauer spectroscopic study of Prussian Blue from different provenances

Ferric ferrocyanides synthesized from different sources of ferric cations and ferrocyanide anions and those derived from ferrous ferricyanide, ferrous ferrocyanide and ferric ferricyanide have been studied using Mössbauer and XRD techniques. Structural information of the effect of the provenance on the properties of the final compound is obtained. Significant correlations between isomer shift and quadrupole splitting of inner and outer iron cations have been observed.     

TDPAC study in ZnTiF6·6H2O between room temperature and 1273 K

Using the time differential perturbed angular correlation technique, the hyperfine interactions as titanium sites in ZnTiF6·6H₂O and its decomposition products were determined between room temperature (300 K) and 1273 K. The different steps in the decomposition pattern were identified and a simple model is given for it.     

Inorganic Sol-Gel Preparation of Medium Sized Microparticles of Li2TiO3 from TiCl4 as Tritium Breeding Material for Fusion Reactors

Microspheres of Li₂TiO₃ were fabricated by a classical, inorganic sol-gel process from commercially available TiCl₄. Elaborated process consists of the following main steps: (1) dissolving of TiCl₄ in concentrated aqueous HCl and addition of LiOH; (2) formation of sol emulsion in 2-ethylhexanol-1 containing the surfactant SPAN-80 (EH); (3) gelation of emulsion drops by extraction of water with partially dehydrated EH; (4) impregnation of gel to Li:Ti molar ratio MR = 2; (5) thermal treatment at 1200°C in order to receive chloride free product. This temperature can be significantly lowered (to 750°C) by dechlorination starting solution TiCl₄ by chemical treatment of the with nitric acid to form of nitrate-stabilized titania sols. Tritium release from sol-gel made Li₂TiO₃ microspheres were found very close to that observed for other traditional materials, however for the first sample process starts slightly earlier.     

Click chemistry in materials synthesis. III. Metal‐adhesive polymers from Cu(I)‐catalyzed azide–alkyne cycloaddition

1,2,3‐Triazole‐based polymers generated from the Cu(I)‐catalyzed cycloaddition between multivalent azides and acetylenes are effective adhesive materials for metal surfaces. The adhesive capacities of candidate mixtures of azide and alkyne components were measured by a modified peel test, using a customized adhesive tester. A particularly effective tetravalent alkyne and trivalent azide combination was identified, giving exceptional strength that matches or exceeds the best commercial formulations. The addition of Cu catalyst was found to be important for the synthesis of stronger adhesive polymers when cured at room temperature. Heating also accelerated curing rates, but the maximum adhesive strengths achieved at both room temperature and high temperature were the same, suggesting that crosslinking reaches the same advanced point in all cases. Polytriazoles also form adhesives to aluminum, but copper is bound more effectively, presumably because active Cu(I) ions may be leached from the surface to promote crosslinking and adhesion. © 2007 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 45: 5182–5189, 2007     

Testing goodness of fit for the distribution of errors in multivariate linear models

In this paper, to test goodness of fit to any fixed distribution of errors in multivariate linear models, we consider a weighted integral of the squared modulus of the difference between the empirical characteristic function of the residuals and the characteristic function under the null hypothesis. We study the limiting behaviour of this test statistic under the null hypothesis and under alternatives. In the asymptotics, the rank of the design matrix is allowed to grow with the sample size.     

Enthalpies of sorption of linear hydrocarbons (C2–C8) and chloroderivatives of methane and ethylene on the surface of hydrotalcite

Differential molar adsorption enthalpies (DMAE) were determined by gas chromatographic measurements of specific retention volume of vapors on the surface of two forms of Mg–Al hydrotalcite. A linear dependence of the DMAE on the number of the carbon atoms in hydrocarbons was observed for both form of hydrotalcite. The dependence of the differential molar adsorption enthalpies on the number of chlorine atoms in organic molecules is discussed. A linear dependence of DMAE on the molecular weight of chloroderivatives of methane and ethylene on the basic form in an order monochloromethane < dichloromethane < trichloromethane or vinylidene chloride < 1,1-dichloroethylene < trichloroethylene was found.