Photorefractive solitons embedded in gratings in centrosymmetric crystals

We investigate (1+1D) spatial optical solitons embedded in a fixed-volume grating in centrosymmetric photorefractive crystals. We numerically identify a two-parameter soliton family and deduce both its existence surface and soliton profiles. For shallow gratings, the soliton Fourier spectrum exhibits three lobes located at the reciprocal lattice points -K, 0, and K. Soliton trapping is a consequence of both the self-induced nonlinear waveguide and the grating reflectivity, which prevents the breakaway of the lateral components. To provide a preliminary evaluation of soliton stability, we also investigate the propagation of slightly perturbed soliton profiles.     

Comparative study of different discrete element models and evaluation of equivalent micromechanical parameters

Comparative studies of different discrete element models of a rock-type material are presented. The discrete element formulation employs spherical particles with the cohesive interaction model combining linear elastic behaviour with brittle failure. Numerical studies consisted in simulation of the uniaxial compression test. Two cylindrical specimens with particle size distributions yielding different degree of heterogeneity have been used. Macroscopic response produced by different discrete element models has been compared. The main difference between the compared models consists in the evaluation of micromechanical constitutive parameters. Two approaches are compared. In the first approach, the contact stiffness and strength parameters depend on the local particle size, while in the second approach, global uniform contact parameters are assumed for all the contacting pairs in function of average geometric measures characterizing the particle assembly. The size dependent contact parameters are calculated as functions of geometric parameters characterizing each contacting particle pair. As geometric scaling parameters, the arithmetic and harmonic means, as well as the minimum of the radii of two contacting particles are considered. Two different models with size dependent contact parameters are formulated. The performance of these models is compared with that of the discrete element model with global uniform contact parameters. Equivalence between the models with size dependent and uniform contact parameters has been checked. In search of this equivalence, different methods of evaluation of global uniform parameters have been studied. The contact stiffness has been evaluated in terms of the average radius of the particle assembly or in terms of the averages of the arithmetic and harmonic means of the contact pair radii, the geometric parameters used in the evaluation of the contact stiffness in the size-dependent models. The uniform contact strengths have been determined as functions of the averages of radii squares, squares of arithmetic radii means or squares of minimum radii of the contacting pairs.For the more homogenous specimen, the models with local size dependent parameters and models with global uniform parameters give similar response. The models with uniform parameters evaluated according to the averages of the geometric parameters used in the evaluation of local parameters ensure better agreement with the respective models with size-dependent parameters than the models with uniform parameters evaluated according to the particle radii. Simulations using the more heterogenous specimen reveal differences between the considered models. There are significant differences in stress–strain curves as well as in the failure pattern. The models with local size-dependent parameters are more sensitive to the change of heterogeneity than the model with global uniform parameters.     

The boundary is mixed

We show that in Oeckl’s boundary formalism the boundary vectors that do not have a tensor form represent, in a precise sense, statistical states. Therefore the formalism incorporates quantum statistical mechanics naturally. We formulate general-covariant quantum statistical mechanics in this language. We illustrate the formalism by showing how it accounts for the Unruh effect. We observe that the distinction between pure and mixed states weakens in the general covariant context, suggesting that local gravitational processes are naturally statistical without a sharp quantal versus probabilistic distinction.     

Thermomechanical coupling effect of graphite electrodes upon the electric arc furnace dynamics

Prediction of the dynamic behavior of electrodes of the electric arc furnace (EAF) fed by AC current is rather difficult because of several phenomena superposed, particularly during the first step of the melting process, i.e. the so-called perforation, and in case of the melting of scrap. Unexpected ruptures of electrodes are often observed as a consequence of vibration. Dynamic excitation is applied by the vertical position control of the mast supporting the electrodes and by the Lorentz’s forces generated by the magnetic flux provided by each electric phase. Moreover, the irregular distribution of stiffness along the electrode, being due to the sensitivity of the material properties upon temperature, affects quite a lot the dynamic response of this structure. To identify the origin of the observed ruptures and to suitably predict the dynamic behavior of the whole system a modeling activity was performed. A numerical model of the EAF structures was built, by resorting to an integrated approach based on the finite element method and on the multi body dynamics, then it was preliminarily validated on an existing plant. It was demonstrated that stiffening effect upon the graphite electrode induced by the temperature distribution makes dangerous the action of the vertical position control, when it is applied too fast and excites the flexural modes of the electrode. Numerical model allowed refining the design of the electrode and improving the safety factor as well as finding some design requirement to suitably limit the operation of the position control system.     

β-Fe2O3 nanomaterials from an iron(II) diketonate-diamine complex: a study from molecular precursor to growth process

Iron oxide is a key multi-functional material in many different fields of modern technology. The β-Fe(2)O(3) cubic phase, one of the least studied Fe-O systems, was obtained by Chemical Vapor Deposition (CVD) using for the first time a Fe(II) β-diketonate diamine complex, Fe(hfa)(2)·TMEDA, as the molecular source (hfa = 1,1,1,5,5,5-hexafluoro-2,4-pentanedionate; TMEDA = N,N,N',N'-tetramethylethylenediamine). The strong visible light absorption of β-Fe(2)O(3) deposits highlights their possible functional application in photocatalytic hydrogen production under solar light. A comprehensive investigation on the Fe(ii) complex, performed by a joint experimental-theoretical approach, explains the molecular origin of its excellent thermal behaviour and reveals why this species is a successful precursor for the CVD of iron oxide nanostructures.     

Temperature and solvent structure dependence of VO2+ complexes of pyridine-N-oxide derivatives and their interaction with human serum transferrin

The behaviour of the systems formed by VO(2+), 2-hydroxypyridine-N-oxide (Hhpo) and 2-mercaptopyridine-N-oxide (Hmpo) was studied both in solution and in the solid state through the combined application of spectroscopic (EPR and UV-Vis spectroscopy) and DFT methods. The geometry of solid bis-chelated complexes [VOL(2)], with L = hpo and mpo, is square pyramidal, but it can change to cis-[VOL(2)S], where S is a solvent molecule, when these are dissolved in a coordinating solvent. The equilibrium between the square pyramidal and cis-octahedral forms is strongly affected by solvent and temperature. At room temperature, the predominant species is [VOL(2)], which gives a pink colour to the solutions; at lower temperatures, the equilibrium is shifted--partially or completely--toward the formation of cis-[VOL(2)S], which is green. In an acidic environment and in the presence of an excess of ligand, [VOL(2)] can transform into the tris-chelated complex [VL(3)](+), in which vanadium loses the oxido ligand and adopts a hexa-coordinated geometry intermediate between octahedral and trigonal prismatic. 1-Methylimidazole (1-MeIm), which represents a model for His-N coordination, forms mixed complexes with stoichiometry cis-[VOL(2)(1-MeIm)], occupying an equatorial position. In the ternary systems VO(2+)-Hhpo-hTf and VO(2+)-Hmpo-hTf at room temperature and pH 7.4, besides (VO)hTf and (VO)(2)hTf, the mixed species cis-VO(hpo)(2)(hTf) and VO(mpo)(hTf) are observed, with the equatorial binding of an accessible histidine residue. Finally, the contribution of the N-oxide group to (51)V A(z) and A(iso) hyperfine coupling constants, which can be important in the characterisation of similar species, is discussed.     

Metabolomics applied to urine samples in childhood asthma; differentiation between asthma phenotypes and identification of relevant metabolites

Asthma is a heterogeneous disorder and one of the most common chronic childhood diseases. An improved characterization of asthma phenotypes would be invaluable for the understanding of the pathogenic mechanisms and the correct treatment of this disease. The aim of this pilot study was to explore the potential of metabolomics applied to urine samples in characterizing asthma, and to identify the most representative metabolites. Urine samples of 41 atopic asthmatic children (further subdivided in sub-groups according to the symptoms) and 12 age-matched controls were analyzed. Untargeted metabolic profiles were collected by LC-MS, and studied by multivariate analysis. The group of the asthmatics was differentiated by a model that proved to be uncorrelated with the chronic assumption of controller drugs on the part of the patients. The distinct sub-groups were also appropriately modeled. Further investigations revealed a reduced excretion of urocanic acid, methyl-imidazoleacetic acid and a metabolite resembling the structure of an Ile-Pro fragment in the asthmatics. The meaning of these findings was discussed and mainly correlated with the modulation of immunity in asthma. Metabolic profiles from urines have revealed the potential to characterize asthma and enabled the identification of metabolites that may have a role in the underlying inflammation.     

Programming scale-free optics in disordered ferroelectrics

Using the history dependence of a dipolar glass hosted in a compositionally disordered lithium-enriched potassium tantalate niobate (KTN:Li) crystal, we demonstrate scale-free optical propagation at tunable temperatures. The operating equilibration temperature is determined by previous crystal spiralling in the temperature/cooling-rate phase space.     

Electrospray Ionization-Induced Protein Unfolding

Electrospray ionization mass spectrometry (ESI-MS) measurements were performed under a variety of solution conditions on a highly acidic sub-fragment (B3C) of the C-terminal carbohydrate-binding repeat region of Clostridium difficile toxin B, and two mutants (B4A and B4B) containing fewer acidic residues. ESI-MS measurements performed in negative ion mode on aqueous ammonium acetate solutions of B3C at low ionic strength (I?<?80?mM) revealed evidence, based on the measured charge state distribution, of protein unfolding. In contrast, no evidence of unfolding was detected from ESI-MS measurements made in positive ion mode at low I or in either mode at higher I. The results of proton nuclear magnetic resonance and circular dichroism spectroscopy measurements and gel filtration chromatography performed on solutions of B3C under low and high I conditions suggest that the protein exists predominantly in a folded state in neutral aqueous solutions with I?>?10?mM. The results of ESI-MS measurements performed on B3C in a series of solutions with high I at pH 5 to 9 rule out the possibility that the structural changes are related to ESI-induced changes in pH. It is proposed that unfolding of B3C, observed in negative mode for solutions with low I, occurs during the ESI process and arises due to Coulombic repulsion between the negatively charged residues and liquid/droplet surface charge. ESI-MS measurements performed in negative ion mode on B4A and B4B also reveal a shift to higher charge states at low I but the magnitude of the changes are smaller than observed for B3C.