FP-LMTO calculations of the structural,elastic, thermodynamic,and electronic properties of the ideal-cubic perovskite BiGaO3

Using the first-principles full-potential linear muffin-tin orbital method within the local density approximation, we have studied the structural, elastic, thermodynamic, and electronic properties of the ideal-cubic perovskite BiGaO₃. It is found that this compound has an indirect band gap. The valence band maximum (VBM) is located at Γ-point, whereas the conduction band minimum (CBM) is located at X-point. The pressure and volume dependences of the energy band gaps have been calculated. The elastic constants at equilibrium are also determined. We derived the bulk and shear moduli, Young’s modulus, and Poisson’s ratio. The thermodynamic properties are predicted through the quasi-harmonic Debye model, in which the lattice vibrations are taken into account. The variation of the bulk modulus, heat capacities, and Debye temperature with pressure and temperature are successfully obtained.     

Computational study on the encapsulation of ethylparaben into β-cyclodextrin

Two models namely A and B were considered to investigate the inclusion process of ethylparaben into β-CD cavity by means PM3, HF/6-31G (d) and B3LYP/6-31G (d). The obtained results with PM3 method clearly indicate that the formed complexes are energetically favored with or without solvent; the B complex is found more favored than A complex. The calculated deformations energies show that the geometry of β-CD is deformed in the complexation process on the other hand the ethylparaben do not undergo deformation. Finally, From NBO analysis, the donor and acceptor interactions between ethylparaben and β-CD were analyzed and discussed.     

XPS analysis of chitosan–hydroxyapatite biomaterials: from elements to compounds

Chitosan (Cs) and hydroxyapatite (Ha) were analysed by X‐ray photoelectron spectroscopy (XPS). Phosphorylated Cs microparticles and hybrid Cs/Ha microparticles were prepared and analysed by XPS before and after immersion in a solution 1.5 times more concentrated than a simulated body fluid (SBF). The accuracy of spectrum recording, peak decomposition and peak component assignment was insured by a post‐control of charge stabilization, and by the examination of correlations between spectral data guided by stoichiometry and charge balance. The concentration of organic oxygen was determined from the concentrations of the oxidized forms of carbon, allowing a sharper insight into speciation and O 1s peak shape. This indicated that the hydroxide ion of Ha, and hydrogenophosphate if present, give a contribution near 532.4 eV, which overlaps with organic oxygen. As a result of immersion in the 1.5*SBF solution, the formation of CaCO₃ and of Ha material occurred. A quantification could be made for the constituents of biomaterial interest, contaminating salts and paraffin oil residues from the microparticle manufacturing process. The uncertainties regarding the nature of the model calcium phosphate used and the best marker for calcium carbonate were addressed by comparing the possible effect on the output, which was facilitated by using ternary composition diagrams. Whatever their formulation, the native microparticles were found to be coated by a thick layer of paraffin oil. The induction of calcium carbonate and phosphate precipitation or the retention of precipitates by the microparticles was favored by the presence of phosphate in the initial formulation either by phosphorylation or by incorporation of Ha. Copyright © 2013 John Wiley & Sons, Ltd.     

Empirical estimation of the proportional hazard premium for heavy-tailed claim amounts

The asymptotic normality of the sample proportional hazard premium for heavy-tailed claim amounts with infinite variance cannot be obtained by classical results for L-statistics. In this paper, we propose an alternative estimator for this class of premiums and we establish its asymptotic normality.     

Biotreatment on Cellulose Fluff Pulp: Quaternary Ammonium Salts Finish and Grafting with β-cyclodextrin

For its potential performances to be expanded, cellulose needs to be processed in different ways. Therefore, an object of the present work was to provide a chemical modification of cellulose through: a specific finish with two quaternary ammonium salts (namely Aliquat 336 and Aliquat 1529, respectively). Chemical grafting of β-cyclodextrin derivative (β-CD) onto fibers followed by the inclusion of benzoic acid in the grafted CD cavities as a probe chemical. Physicochemical properties and performances of the untreated and treated fibers have been determined with infrared spectra, microscopy, swelling measurements, antimicrobial finishing tests, and dye adsorption. Our results show that cellulose fibers can be efficiently modified with no significant changes in its structural and surface properties; the treated fibers show an attractive behavior in swelling, dye adsorption and antibacterial activity.     

A new efficient short-step projective interior point method for linear programming

In this paper, we are interested in the performance of Karmarkar’s projective algorithm for linear programming. We propose a new displacement step to accelerate and improve the convergence of this algorithm. This purpose is confirmed by numerical experimentations showing the efficiency and the robustness of the obtained algorithm over Schrijver’s one for small problem dimensions.     

Surface behavior during abrasive grain action in the glass lapping process

In this study the surface behavior during its contact with the abrasive grain in the glass lapping process was studied using practical simulation which is the scratch test and the real contact between glass surfaces and α-alumina abrasive grains during lapping process. Formations and dimensions of the produced scratches were investigated to explain the grain action on the surface and the glass material removal rate. It has been found that humid environment created by the use of the slurry of loose abrasives causes more significant damages than the dry one. The use of slurry produces higher glass material removal rate in this environment and proves its utility in the lapping process. The shape of abrasive grains influences the nature of their action. Indeed, the worn grains produce scratches and chippings less than the sharp grains. During lapping, the number of scratches and theirs dimensions depend on the contact time and the abrasive grain size. It was concluded that the glass material removal rate during lapping depends on the cumulative actions of individual grains which produce scratches and chippings.     

Asymptotic modeling of Signorini problem with Coulomb friction for a linearly elastostatic shallow shell

In 2002–2003, Paumier studied the Signorini problem with friction in the linear Kirchhoff–Love theory of plates using the convergence method. In 2008, Léger and Miara generalized this study to the case of linearized shallow shell but without friction. The purpose of this paper is to extend those results to the case of linearized shallow shell with a Coulomb friction law. Copyright © 2015 John Wiley & Sons, Ltd.     

Adsorption isotherms and retention behavior of 1,1'-bis(2-naphthol) on CHIRIS AD1 and CHIRIS AD2 columns

The separation of the atropoisomers of 1,1'-bis(2-naphthol) was studied on CHIRIS AD1 and CHIRIS AD2, two Pirkle-type chiral stationary phases. Satisfactory selectivity was found only on CHIRIS AD2. The ternary mobile phases comprised hexane, dichloromethane and methanol. The effects of their composition and of the temperature on the retention under analytical conditions and on the single-component and competitive isotherms were investigated. The retention of the R- and S-isomers on CHIRIS AD1 and CHIRIS AD2 is controlled by the enthalpic contribution to adsorption, but the effect of the mobile phase on the retention should be attributed mainly to the entropic contribution. The adsorption of the less retained R-isomer is controlled by the achiral interactions, which are the same as for the S-isomer. The single-component and competitive isotherms of the R- and S-isomers are adequately described by the sum of a Langmuir term for the achiral contribution to adsorption and a linear-term characterising the selective or chiral adsorption of the S-isomer in the concentration range experimentally available, i.e. within the solubility limit of 1,1'-bis(2-naphthol).