Mixed-Ligand Complex Formation Equilibria of Copper(II) with 6-Methylpicolinic Acid and Some Amino Acids

In this work, the ternary complex formation among copper(II), 6-methylpicolinic acid (H6Mepic) as primary ligand, and the amino acids aspartic acid (H₂Asp), glutamic acid (H₂Glu) and histidine (HHis) as secondary ligands, were studied in aqueous solution at 25 °C using 1.0 mol·dm^?3 KNO₃ as the ionic medium. Analysis of the potentiometric data using the least squares computational program LETAGROP indicates formation of the species [Cu(6Mepic)]⁺, Cu(6Mepic)(OH), [Cu(6Mepic)(OH)₂]^?, Cu(6Mepic)₂ and [Cu(6Mepic)₃]^? in the binary Cu(II)–H6Mepic system. In the ternary Cu(II)–H6Mepic–H₂Asp system the complexes [Cu(6Mepic)(H₂Asp)]⁺, Cu(6Mepic)(HAsp), [Cu(6Mepic)(Asp)]^? and [Cu(6Mepic)(Asp)(OH)]^2? were observed. In the case of the Cu(II)–H6Mepic–H₂Glu system the complexes Cu(6Mepic)(HGlu), [Cu(6Mepic)(Glu)]^?, [Cu(6Mepic)(Glu)(OH)]^2? and [Cu(6Mepic)(glu)(OH)₂]^3? were detected. Finally, in the Cu(II)–H6Mepic–HHis system the complexes [Cu(6Mepic)(HHis)]⁺, Cu(6Mepic)(His) and [Cu(6Mepic)(His)(OH)]^? were observed. The species distribution diagrams as a function of pH are briefly discussed.     

Numerical description of axisymmetric blue whirls over liquid-fuel pools

This numerical investigation is focused on determining the structures of blue whirls, recently found to occur in laboratory investigations of fire whirls when the circulation becomes sufficiently large to produce a vortex breakdown that drastically shortens the fire whirl and correspondingly reduces residence times, so that the yellow flames turn blue. The computations address axisymmetric configurations for round pools of liquid fuels flush with and at the center of a larger solid horizontal disc, at the outer edge of which vanes of adjustable angles cause the entrained air to enter with a controllable azimuthal component of velocity. The nondimensionlized conservation equations employed include realistic Lewis numbers with temperature-dependent transport coefficients and a one-step chemical-kinetic approximation that correctly reproduces laminar burning velocities. Buoyancy and radiant energy transport from the flames to the liquid surface are both taken into account, the latter being found to be essential for the blue whirl. Along with the vaporization-equilibrium and energy-conservation boundary conditions at the fuel surface, inflow boundary conditions are provided by a recently developed solution for the boundary-layer flow over the solid disc, while zero-gradient outflow conditions are applied above the whirl. Controlling nondimensional parameters, besides Reynolds, Damköhler, and Froude numbers, are a ratio of radiant to convective energy flux and a ratio of azimuthal to inward radial flow velocity in the boundary layer at the edge of the disc. The computed conditions for the onset of the blue whirl, as well as the computed structure of the whirl itself, bear close resemblance to what was found experimentally.     

Effective learning hyper-heuristics for the course timetabling problem

Course timetabling is an important and recurring administrative activity in most educational institutions. This article combines a general modeling methodology with effective learning hyper-heuristics to solve this problem. The proposed hyper-heuristics are based on an iterated local search procedure that autonomously combines a set of move operators. Two types of learning for operator selection are contrasted: a static (offline) approach, with a clear distinction between training and execution phases; and a dynamic approach that learns on the fly. The resulting algorithms are tested over the set of real-world instances collected by the first and second International Timetabling competitions. The dynamic scheme statistically outperforms the static counterpart, and produces competitive results when compared to the state-of-the-art, even producing a new best-known solution. Importantly, our study illustrates that algorithms with increased autonomy and generality can outperform human designed problem-specific algorithms.     

Closed cartesian representation of the Zernike polynomials

A general closed representation is presented of Zernike polynomials in cartesian coordinates. This form substantially increases the precision of numerical calculations when x-y coordinates are used to sample an interferogram, by avoiding any numerical conversions from cartesian to polar coordinates.     

Tribochemical reaction dynamics of phosphoric ester lubricant additive by using a hybrid tight-binding quantum chemical molecular dynamics method

To study the atomistic behavior of the phosphoric ester molecule on the nascent Fe surface under boundary lubrication conditions, we adopted a hybrid tight-binding quantum chemical molecular dynamics method. First, we investigated chemical interactions between phosphoric ester and the nascent Fe surface. Phosphoric ester was shown to interact with the nascent Fe surface, forming both covalent and ionic bonds. Formation and dissociation dynamics of covalent bonds during tribochemical reaction was clearly observed during the simulation. The effect of friction condition on the tribochemical reaction dynamics was then studied, and it was indicated that friction would influence the formation and the dissociation of covalent bonds. By using a hybrid tight-binding quantum chemical molecular dynamics method, we obtained insights on initial tribochemical reaction processes for the formation of tribofilm from the phosphoric ester molecule on the nascent Fe surface.     

Nonreflecting boundary conditions for discrete waves

We introduce a new class of nonreflecting boundary conditions for lattice models, which minimizes reflections at artificial boundaries. Exact integrodifferential boundary conditions for finite chains and half-spaces are obtained by means of Green’s functions for initial value problems. Truncating the resulting integrals in time, we obtain absorbing boundary conditions. Numerical tests illustrate the ability of these conditions to suppress reflections.     

Sharp estimates of the energy for the solutions of some dissipative second order evolution equations

We establish precise estimates of the energy decay for certain second order dissipative problems concentrating our attention on the effect of the nonlinearity on the constants depending on the initial data in such estimates. In general, when damping terms are superlinear such constants turn out to be superlinear functions of the initial energy. We consider nonlinear terms growing either polynomially or exponentially and apply our results to some concrete partial and ordinary differential equations. In certain particular cases, the optimality of the obtained estimates is also proved.

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Résumé On établit des estimations très précises de la décroissance de l'énergie pour des solutions des problèmes dissipatifs de second ordre, en veillant a élucider la façon dont le terme non linéaire agit sur les constantes dépendant des données initiales qui apparaissent dans ces estimations. En général, pour des terms de frottement a croissance surlinéaire, ces constantes sont aussi des fonctions surlinéaires de l'énergie initiale. Nous considérons des nonlinearités à croissance polynômiale ou exponentielle, en appliquant les resultats obtenus a plusieurs exemples d'équations différentielles ordinaires et équations aux dérivées partielles. Dans certains cas particuliers, on montre également l'optimalité des estimations établies.