Quasistatic frictional thermo‐piezoelectric contact problem

We consider here a mathematical model describing the bilateral frictional contact between a thermo‐piezoelectric body and a thermally conductive foundation. We model the behavior of the material with a linear thermo‐electro‐elastic constitutive law. The process is assumed to be quasistatic and the contact is modeled with a nonlocal version of Coulomb's dry friction law, in which the frictional heat generated in the process, is taken into account. We drive a variational formulation of the problem and establish the existence of its weak solution.     

Magneto-bound polaron in CdSe spherical quantum dots: strong coupling approach

The effect of a magnetic field on the ground-state energy of a donor impurity confined in a polar CdSe spherical quantum dot embedded in a nonpolar matrix is studied theoretically. The interaction between the all charge carriers (electron and ion) and the confined longitudinal optical phonons (LO-phonons) is taken into account by considering the strong coupling method (Landau–Pekar approach). A variational calculation is performed in the framework of the effective mass approximation using a trial wave function deduced from the second-order perturbation and assuming that the quantum dot has a finite depth potential.     

Bifunctional-elementary relation algebras

A relation algebra is bifunctional-elementary if it is atomic and for any atom a, the element a;1;a is the join of at most two atoms, and one of these atoms is bifunctional (an element x is bifunctional if ’). We show that bifunctional-elementary relation algebras are representable. Our proof combines the representation theorems for: pair-dense relation algebras given by R. Maddux; relation algebras generated by equivalence elements provided corresponding relativizations are representable by S. Givant; and strong-elementary relation algebras dealt with in our earlier work. It turns out that atomic pair-dense relation algebras are bifunctional elementary, showing that our theorem generalizes the representation theorem of atomic pair-dense relation algebras. The problem is still open whether the related classes of rather elementary, functional-elementary, and strong functional-elementary relation algebras are representable. Received July 15, 2007; accepted in final form March 17, 2008.     

Cost estimation algorithm and decision-making model for curriculum modification in educational organization

The decision about curriculum modification usually takes place at the knowledge level, mainly with consideration of individual academic staff competences and qualifications. However, traditional approaches to cost estimation of curriculum modification are focused on material resources only. In this paper we present a cost estimation method and decision model for curriculum modification in educational organizations. The proposed method works at the knowledge level and employs competence sets as knowledge representation models in educational organizations. Authors used the theory of hierarchical, multilevel systems in order to define the model of the decision-making process of curriculum modification and its dimension. Basing on this and also using a fuzzy competence model the cost estimation algorithm in the form of a group competences expansion algorithm is proposed. The algorithm focuses on the cost of staff competence expansion caused by the knowledge development process.     

Possible mechanisms of the influence of hexylresorcinol on the structure-dynamic and functional properties of lysozyme protein

The influence of hexylresorcinol on the structure, equilibrium fluctuations, and functional activity of water-soluble enzyme lysozyme was studied over a wide range of hexylresorcinol concentrations. Hexylresorcinol was found to be not only a stabilizer of lysozyme. At low hexylresorcinol concentrations (2 to 10 molecules per lysozyme globule), the activity of lysozyme sharply increased; activity began to decrease as the concentration grew. The influence of hexylresorcinol on the structural, dynamic, and functional lysozyme characteristics is well described by models of preferential hydration and preferential protein interaction with hexylresorcinol. The hexylresorcinol molecule consists of hydrophobic (alkyl radical) and hydrophilic (aromatic nucleus) moieties, which has additional regulatory action on the functional activity of lysozyme. As the concentration of hexylresorcinol increases, the effect of regions with preferential hydration begins to noticeably predominate over the effect of preferential interaction with hexylresorcinol. At hexylresorcinol concentrations higher than 100 molecules per lysozyme globule, the activity of lysozyme is fully inhibited. This is caused by the preferential hydration of the protein with the displacement of hexylresorcinol from direct contacts with it. The displacement of hexylresorcinol causes the formation of high-density hexylresorcinol micelles. Dense micelles interfere with the approach of substrates to the protein and fully inhibit its functional activity. The complete inhibition of lysozyme activity occurs at hexylresorcinol concentrations lower by an order of magnitude than glycerol inhibiting concentrations.     

Synthesis,spectroscopic, DFT,biological studies and molecular docking of oxovanadium (IV), copper (II) and iron (III) complexes of a new hydrazone derived from heterocyclic hydrazide

A new Schiff base hydrazone (Z)‐2‐(2‐aminothiazol‐4‐yl)‐N′‐(2‐hydroxy‐3‐methoxybenzylidene) acetohydrazide (H₂L) and its chelates [VO (HL)₂]·5H₂O, [Cu (HL)Cl(H₂O)]·2H₂O and [Fe(L)Cl(H₂O)₂]·3H₂O have been isolated and characterized using different physico‐chemical methods, for example infrared (IR), electron paramagnetic resonance (EPR), thermogravimetric analysis and DTG in the solid state, and ¹H‐NMR, ¹³C‐NMR and UV in solution. Magnetic and UV–visible measurements proposed that the coordination environments are square pyramidal, tetrahedral and octahedral geometries for oxovanadium (IV), Cu (II) and Fe (III), respectively. The ligand acts as mono‐negative NO towards oxovanadium (IV) and Cu (II) ions, and bi‐negative ONO for Fe (III) ion. The geometries of the ligand and its complexes were performed using Gaussian 9 program with density functional theory. The EPR spectral data of oxovanadium (IV) and Cu (II) chelates confirmed the mentioned geometries. The molecular modeling was done, and illustrated bond lengths, bond angles, molecular electrostatic potential, Mulliken atomic charges and chemical reactivity for the inspected compounds. Theoretical IR and ¹H‐NMR of the free ligand were calculated. Furthermore, thermodynamic and kinetic parameters for thermal decomposition steps were studied. Docking study of H₂L was applied against the proteins of both bacterial strains Staphylococcus aureus and Escherichia coli, as well as the protein of xanthine oxidase as antioxidant agent by Schrödinger suite program utilizing XP glide protocol. Furthermore, antimicrobial, antioxidant and DNA‐binding activities of the compounds have been carried out.     

Recent advances in capillary electrophoretic migration techniques for pharmaceutical analysis (2013–2015)

This review updates and follows‐up a previous review by highlighting recent advancements regarding capillary electromigration methodologies and applications in pharmaceutical analysis. General approaches such as quality by design as well as sample injection methods and detection sensitivity are discussed. The separation and analysis of drug‐related substances, chiral CE, and chiral CE‐MS in addition to the determination of physicochemical constants are addressed. The advantages of applying affinity capillary electrophoresis in studying receptor–ligand interactions are highlighted. Finally, current aspects related to the analysis of biopharmaceuticals are reviewed. The present review covers the literature between January 2013 and December 2015.     

Spectral and Thermal Studies of Mn(II), Co(II), Ni(II), Cu(II), Zn(II) and Cd(II) Complexes with 3-methylglutaric Acid

Mn(II), Co(II), Ni(II), Cu(II), Zn(II) and Cd(II) 3-methylglutarates were prepared as solids with general formula MC₆ H₈ O₄ ×n H₂ O, where n =0–8. Their solubilities in water at 293 K were determined (7.0×10⁻² −4.2×10⁻³ mol dm⁻³ ). The IR spectra were recorded and thermal decomposition in air was investigated. The IR spectra suggest that the carboxylate groups are mono- or bidentate. During heating the hydrated complexes lose some water molecules in one (Mn, Co, Ni, Cu) or two steps (Cd) and then mono- (Cu) or dihydrates (Mn, Co, Ni) decompose to oxides directly (Mn, Cu, Co) or with intermediate formation of free metals (Co, Ni). Anhydrous Zn(II) complex decomposes directly to the oxide ZnO. This revised version was published online in July 2006 with corrections to the Cover Date.