A theoretical analysis of the TiO2/Sn doped (1 1 0) surface properties

We have used the periodic quantum-mechanical method with density functional theory at the B3LYP level in order to study TiO₂/Sn doped (1 1 0) surfaces and have investigated the structural, electronic and energy band properties of these oxides. Our calculated relaxation directions for TiO₂ is the experimental one and is also in agreement with other theoretical results. We also observe for the doped systems relaxation of lattice positions of the atoms. Modification of Sn, O and Ti charges depend on the planes and positions of the substituted atoms. Doping can modify the Fermi levels, energy gaps as well as the localization and composition of both valence and conduction band main components. Doping can also modify the chemical, electronic and optical properties of these oxides surfaces increasing their suitability for use as gas sensors and optoelectronic devices.     

Lyapunov-type inequalities for nonlinear systems

In this paper, by using elementary analysis, we establish some new Lyapunov-type inequalities for nonlinear systems of differential equations, special cases of which contain the well-known equations such as Emden-Fowler-type and half-linear equations. The inequalities obtained here can be used as handy tools in the study of qualitative behaviour of solutions of the associated equations.     

Dihalodimethyltin(IV) complexes of 2‐(pyrazol‐1‐ylmethyl)pyridine

Reaction of dichloro‐ and dibromodimethyltin(IV) with 2‐(pyrazol‐1‐ylmethyl)pyridine (PMP) afforded [SnMe₂Cl₂(PMP)] and [SnMe₂Br₂(PMP)] respectively. The new complexes were characterized by elemental analysis and mass spectrometry and by IR, Raman and NMR (¹H, ¹³C) spectroscopies. Structural studies by X‐ray diffraction techniques show that the compounds consist of discrete units with the tin atom octahedrally coordinated to the carbon atoms of the two methyl groups in a trans disposition (Sn? C = 2.097(5), 2.120(5) Å and 2.110(6), 2.121(6) Å in the chloro and in the bromo compounds respectively), two cis halogen atoms (Sn? Cl = 2.4908(16), 2.5447(17) Å; Sn? Br = 2.6875(11), 2.7464(9) Å) and the two donor atoms of the ligand (Sn? N = 2.407(4), 2.471(4) Å and 2.360(5), 2.455(5) Å). In both cases, the Sn? N(pyridine) bond length is markedly longer than the Sn? N(pyrazole) distance. Copyright © 2003 John Wiley & Sons, Ltd.     

Left, right, and inner socles of associative systems

We investigate the basic properties of the different socles that can be considered in not necessarily semiprime associative systems. Among other things, we show that the socle defined as the sum of minimal (or minimal and trivial) inner ideals is always an ideal. When trivial inner ideals are included, this inner socle contains the socles defined in terms of minimal left or right ideals. This revised version was published online in June 2006 with corrections to the Cover Date.     

Hydrophilic and hydrophobic copolymer systems based on acrylic derivatives of pyrrolidone and pyrrolidine

This article deals with the synthesis of hydrophilic methacrylic monomers derived from ethyl pyrrolidone [2‐ethyl‐(2‐pyrrolidone) methacrylate (EPM)] and ethyl pyrrolidine [2‐ethyl‐(2‐pyrrolidine) methacrylate (EPyM)] and their respective homopolymers. For the determination of their reactivity in radical copolymerization reactions, both monomers were copolymerized with methyl methacrylate (MMA), the reactivity ratios being calculated by the application of linear and nonlinear mathematical methods. EPM and MMA had ratios of r_EPM = 1.11 and r_MMA = 0.76, and this indicated that EPM with MMA had a higher reactivity in radical copolymerization processes than vinyl pyrrolidone (VP; r_VP = 0.005 and r_MMA = 4.7). EPyM and MMA had reactivity ratios of r_EPyM = 1.31 and r_MMA = 0.92, and this implied, as for the EPM–MMA copolymers, a tendency to form random or Bernoullian copolymers. The glass‐transition temperatures of the prepared copolymers were determined by differential scanning calorimetry (DSC) and were found to adjust to the Fox equation. Total‐conversion copolymers were prepared, and their behavior in aqueous media was found to be dependent on the copolymer composition. The swelling kinetics of the copolymers followed water transport mechanism case II, which is the most desirable kinetic behavior for a swelling controlled‐release material. Finally, the different states of water in the hydrogels—nonfreezing water, freezing bound water, and unbound freezing water—were determined by DSC and found to be dependent on the hydrophilic and hydrophobic units of the copolymers. © 2002 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 41: 395–407, 2003     

Recent Developments in Synchrotron Mössbauer Reflectometry

Hyperfine Interactions - Synchrotron Mössbauer Reflectometry (SMR), the grazing incidence nuclear resonant scattering of synchrotron radiation, can be applied to perform depth-selective phase...     

Derivation of the k–ε model for locally homogeneous turbulence by homogenization techniques

We derive the incompressible and compressible k–ε model for locally homogeneous turbulence. The model is rigorously derived on formal mathematical grounds using the MPP modelling technique. This lets us calculate by either analytical or numerical means the closure constants of the model. To cite this article: T. Chacón Rebollo, D. Franco Coronil, C. R. Acad. Sci. Paris, Ser. I 337 (2003).     

Spinors, Inflation, and Non-Singular Cyclic Cosmologies

We consider toy cosmological models in which a classical, homogeneous, spinor field provides a dominant or sub-dominant contribution to the energy-momentum tensor of a flat Friedmann-Robertson-Walker universe. We find that, if such a field were to exist, appropriate choices of the spinor self-interaction would generate a rich variety of behaviors, quite different from their widely studied scalar field counterparts. We first discuss solutions that incorporate a stage of cosmic inflation and estimate the primordial spectrum of density perturbations seeded during such a stage. Inflation driven by a spinor field turns out to be unappealing as it leads to a blue spectrum of perturbations and requires considerable fine-tuning of parameters. We next find that, for simple, quartic spinor self-interactions, non-singular cyclic cosmologies exist with reasonable parameter choices. These solutions might eventually be incorporated into a successful past- and future-eternal cosmological model free of singularities. In an Appendix, we discuss the classical treatment of spinors and argue that certain quantum systems might be approximated in terms of such fields.     

Interpretation of the polyelectrolyte and antipolyelectrolyte effects of poly(N‐vinylimidazole‐co‐sodium styrenesulfonate) hydrogels

Hydrogels of N‐vinylimidazole (VI) and sodium styrenesulfonate (SSS) were synthesized in aqueous solution by radical crosslinking copolymerization with N,N′‐methylene‐bis(acrylamide) as crosslinker. Swelling in several saline solutions was measured for hydrogel samples synthesized with different comonomer concentrations (C_T = 10, 25, or 40%) and with SSS mole fractions covering a broad range (f_SSS = 0–0.7), while the crosslinker ratio was 2 wt % in all cases. The degree of swelling in aqueous solution with a specific ionic strength (μ), plotted versus the SSS composition of the feed, shows a minimum for any set of samples synthesized with a fixed C_T. The dependence of swelling on μ shows both polyelectrolyte (f_SSS beyond the minimum) and antipolyelectrolyte behaviors (in the low f_SSS limit). It was found that the nonGaussian factor of the crosslinking density and the polymer‐solvent interaction parameter increase with f_SSS for any C_T. Moreover, in the low f_SSS limit, the osmotic swelling pressure is governed not only by the ionic contribution, but also by the polymer‐solvent mixing and, the concentration of mobile counterions inside the gel is not proportional to the net fixed charge but to the addition of cationic and anionic side groups, what discards the formation of ionic pairs. The antipolyelectrolyte effect is interpreted as due to the increasing protonation of VI as μ goes up. © 2007 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 45: 1683–1693, 2007     

CAS based approach for discussing subset construction

This paper continues the discussion of teaching nondeterminism (see [6]) where we presented a didactic approach introducing the notion of nondeterministic automata. Although in this paper we use the same methodology we have to face up to new didactic challenges. Namely, teaching the subset construction requires answers to the question how can CAS be used in teaching the different phases of mathematical problem solving so that we can reach higher cognitive efficiency.