A general criterion to determine the number of change-points

A general criterion is proposed to determine the number K of the change-points in a parametric nonlinear multi-response model. Schwarz criterion is a particular case. The change-points depend on regressor values and not on instant of measure. We prove that the proposed estimator for K is consistent. Simulation results, using Monte Carlo technique, for nonlinear models which have numerous applications, support the relevance of the theory.     

Prediction of self-diffusion coefficient and shear viscosity of water and its binary mixtures with methanol and ethanol by molecular simulation

Density, self-diffusion coefficient, and shear viscosity of pure liquid water are predicted for temperatures between 280 and 373 K by molecular dynamics simulation and the Green-Kubo method. Four different rigid nonpolarizable water models are assessed: SPC, SPC/E, TIP4P, and TIP4P/2005. The pressure dependence of the self-diffusion coefficient and the shear viscosity for pure liquid water is also calculated and the anomalous behavior of these properties is qualitatively well predicted. Furthermore, transport properties as well as excess volume and excess enthalpy of aqueous binary mixtures containing methanol or ethanol, based on the SPC/E and TIP4P/2005 water models, are calculated. Under the tested conditions, the TIP4P/2005 model gives the best quantitative and qualitative agreement with experiments for the regarded transport properties. The deviations from experimental data are of 5% to 15% for pure liquid water and 5% to 20% for the water + alcohol mixtures. Moreover, the center of mass power spectrum of water as well as the investigated mixtures are analyzed and the hydrogen-bonding structure is discussed for different states.     

On the correlation between thermal analysis results and corrosion behaviour of some metallic religious artefacts

The aim of this study was to investigate the effects of immersion time on the electrochemical corrosion behaviour of three brass alloys (CuZn) coming from religious artefacts in simulated acid rain at 25 °C, utilising the electrochemical impedance spectroscopy (EIS). The main parameters of the corrosion process were established. On the other hand, the alloys were also analysed by means DSC and TG/DTA before and after immersion in the corrosive environment. Finally, the obtained results were compared in order to correlate them with each other and with the corrosion process.     

TiO2-based photocatalysts impregnated with metallo-porphyrins employed for degradation of 4-nitrophenol in aqueous solutions: role of metal and macrocycle

Photodegradation of organic compounds in water solutions by means of economically advantageous and environment-friendly processes is a topic of growing interest. In recent years a great attention has been devoted to TiO₂-based photocatalysts for the oxidative degradation of various organic pollutants. In this context, we have prepared new photo-catalytic polycrystalline TiO₂ systems impregnated with sensitizers, i.e., copper, iron or manganese porphyrins, and investigated their photoactivity for 4-nitrophenol oxidation compared with that of bare TiO₂. A significant improvement of the photoreactivity was observed in the case of TiO₂ impregnated with copper porphyrin, while only a slight beneficial effect was observed in the case of iron porphyrin. In contrast, the presence of manganese porphyrin appeared to be detrimental.     

Adhesion and bonding of Pt/Ni and Pt/Co overlayers: Density functional calculations

The electronic and energetic properties of bimetallic surfaces Pt/Ni(111) and Pt/Co(111) are examined using the FP-LAPW (Full-PotentialLinearized Augmented Plane Wave) method by means of spin-polarized and non-polarized calculations. We present both the results of the shifts in the d-band centers when one metal (Pt) is pseudomorfically deposited on another with smaller lattice constant (Ni, Co) and those corresponding to the surface and adhesion energies. The surface is modeled by a seven layer slab separated in z direction by a vacuum region of six substrate layers. The results obtained for pure Ni, Co and Pt surfaces are presented in order to compare with experimental and theoretical data reported in the literature     

Some insight into characterizations of minimally nonideal matrices

Lehman (Polyhedral combinatorics 1 of DIMACS series in discrete math. and theoretical computer science, pp 101–105, 1990) described some conditions regular minimally nonideal (mni) matrices must satisfy. Although, there are few results on sufficient conditions for mni matrices. In most of these results, the covering polyhedron must have a unique fractional extreme point. This condition corresponds to ask the matrix to be the blocker of a near-ideal matrix, defined by the authors in a previous work (2006). In this paper we prove that, having the blocker of a near-ideal matrix, only a few very easy conditions have to be checked in order to decide if the matrix is regular mni. In doing so, we define the class of quasi mni matrices, containing regular mni matrices, and we find a generalization on the number of integer extreme points adjacent to the fractional extreme point in the covering polyhedron. We also give a relationship between the covering and stability number of regular mni matrices which allows to prove when a regular mni matrix can be a proper minor of a quasi mni. Partially supported by CONICET Grant PIP 2807/2000 (Argentina) and by CNPq/PROSUL Grant 490333/2004-4 (Brasil).     

Quasiconformal extension of biholomorphic mappings in several complex variables

Letf(z, t) be a subordination chain fort ∈ [0, α], α>0, on the Euclidean unit ballB inC ⁿ. Assume thatf(z) =f(z, 0) is quasiconformal. In this paper, we give a sufficient condition forf to be extendible to a quasiconformal homeomorphism on a neighbourhood of . We also show that, under this condition,f can be extended to a quasiconformal homeomorphism of onto itself and give some applications. Partially supported by Grant-in-Aid for Scientific Research (C) no. 14540195 from Japan Society for the Promotion of Science, 2004.     

Oxidized metabolites from cyclopenta‐fused polycyclic aromatic hydrocarbons (CP‐PAHs). A DFT model study of their carbocations formed by epoxide ring opening

A density functional theory (DFT) study aimed at understanding structure–reactivity relationships in the oxidized metabolites of cyclopenta‐fused polycyclic aromatic hydrocarbons (CP‐PAHs) is reported. Epoxidation at various positions was examined in order to identify the most stable epoxide in each class of CP‐PAHs. Relative energies of the carbocations resulting from O‐protonation and epoxide ring opening were analyzed and compared, taking into account the available biological activity data on these compounds. Geometrical, electronic, and conformational issues were considered. Charge delocalization modes in the resulting carbocations were deduced via the natural population analysis (NPA)‐derived changes in charges. Computational results pointed to the importance of the unsaturated cyclopenta ring on the reactivity of these compounds. The reported bioactivity of this highly mutagenic/carcinogenic family of PAHs was observed to parallel their relative carbocation stabilities. A different behavior was observed in crowded non‐planar structures possessing a distorted aromatic system. A covalent adduct formed between a CP‐PAH epoxide and a purine base was computed inside a DNA fragment employing the ONIOM method. Copyright © 2010 John Wiley & Sons, Ltd.