Theoretical study of the structure and stability of NbxOy, and NbxOy+ (x = 1-3; y = 2-5, 7, 8) clusters

Geometric, thermodynamic and electronic properties of cluster neutrals NbxOy and cations NbxOy+ (x = 1-3; y = 2-5, 7, 8) have been characterized theoretically. A DFT calculation using a hybrid combination of B3LYP with contracted Huzinaga basis sets. Numerical results of the relative stabilities, ionization potentials and band gaps of different clusters are in agreement with experiment. Analysis of dissociation channels supports the more stable building blocks as formed by NbO2, NbO2+ NbO3 and NbO3+ stoichiometries. The net atomic charges suggest that oxygen donor molecules can interact more favorably on central niobium atoms of cluster cations, while the interaction with oxygen acceptor molecules is more favorable on the terminal oxygen atoms of neutral clusters. A topological analysis of the electron localization function gradient field indicates that the clusters may be described as having a strong ionic interaction between Nb and O atoms. Published by Elsevier B.V. B.V.

Physical-chemical and thermodynamic analyses of ethanol steam reforming for hydrogen production

Steam reforming is the most usual method of hydrogen production due to its high production efficiency and technological maturity the use of ethanol for this purpose is an interesting option because it is a renewable and environmentally friendly fuel. The objective of this article is to present the physical-chemical, thermodynamic, and exergetic analysis of a steam reformer of ethanol, in order to produce 0.7 Nm(3)/h of hydrogen as feedstock of a 1 kW PEMFC the global reaction of ethanol is considered. Superheated ethanol reacts with steam at high temperatures producing hydrogen and carbon dioxide, depending strongly on the thermodynamic conditions of reforming, as well as on the technical features of the reformer system and catalysts. The thermodynamic analysis shows the feasibility of this reaction in temperatures about 206 degrees C. Below this temperature, the reaction trends to the reactants. The advance degree increases with temperature and decreases with pressure. Optimal temperatures range between 600 and 700 degrees C. However, when the temperature attains 700 degrees C, the reaction stability occurs, that is, the hydrogen production attains the limit. For temperatures above 700 degrees C, the heat use is very high, involving high costs of production due to the higher volume of fuel or electricity used. The optimal pressure is 1 atm., e.g., at atmospheric pressure. The exergetic analysis shows that the lower irreversibility is attained for lower pressures. However the temperature changes do not affect significantly the irreversibilities. This analysis shows that the best thermodynamic conditions for steam reforming of ethanol are the same conditions suggested in the physical-chemical analysis.

Revegetation on a Removed Topsoil: Effect on Aggregate Stability

The construction of a large reservoir on the Parana River (Selviria, MS, Brazil) disturbed the soil of an extensive agricultural area in which between 5 and 8m of topsoil were removed. In this area, a restoration process was carried out using revegetation with green manure without or with amendments (for 4 years), crops (2 years), and Brachiaria decumbens cultivation for 6 years. The following treatments were used: control plots, T0 (residual subsoil) and T1 (soil tillage without culture); plots with green manure and without amendments: T2 (velvet bean) and T3 (pigeon pea); plots with green manure and with amendments: T4 (limed + velvet bean), T5 (limed + pigeon pea); T6 (limed + gypsum + velvet bean) and T7 (limed + gypsum + pigeon-pea). They were arranged in randomized blocks. After 13 years of rehabilitation process, when the soil was cultivated with brachiaria, the structural stability in three depths was evaluated. Organic-matter content and others chemical properties did not show any relationship with the stability of aggregates of the experimental area as measured by mean weight diameter (MWD). Significant differences between depths were found for MWD and the other parameters measured. Nevertheless, there were no significant differences observed between treatments, independent of the adopted system of revegetation. By taking an absolute value of MWD, the stability of superficial layer was observed in the following sequence: T7 T5 T6 T1 T2 T3 T4 T0. The control plot (T0) gave the lowest value of MWD (1.76mm) in relation to the plots in restoration process. Treatment T7 was the most effective in recovering the stability of aggregates (2.63mm). However, treatments T5 and T6 displayed a similar value. After 13 years of revegetation practices, a slight recovery of the stability was observed, although this is still lower than stability in soils of similar edaphic conditions in the original topsoil of experimental area.

Influence of Pigment and Opacifier on Dimensional Stability and Detail Reproduction of Maxillofacial Silicone Elastomer

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Chromatic stability of acrylic resins of artificial eyes submitted to accelerated aging and polishing

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Color Stability Comparison of Silicone Facial Prostheses Following Disinfection

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Influence of opacifiers on dimensional stability and detail reproduction of maxillofacial silicone elastomer

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Color stability of maxillofacial silicone with nanoparticle pigment and opacifier submitted to disinfection and artificial aging

The purpose of this study was to evaluate the color stability of a maxillofacial elastomer with the addition of a nanoparticle pigment and/or an opacifier submitted to chemical disinfection and artificial aging. Specimens were divided into four groups (n = 30): group I: silicone without pigment or opacifier, group II: ceramic powder pigment, group III: Barium sulfate (BaSO(4)) opacifier, and group IV: ceramic powder and BaSO(4) opacifier. Specimens of each group (n = 10) were disinfected with effervescent tablets, neutral soap, or 4% chlorhexidine gluconate. Disinfection was done three times a week during two months. Afterward, specimens were submitted to different periods of artificial aging. Color evaluation was initially done, after 60 days (disinfection period) and after 252, 504, and 1008 h of artificial aging with aid of a reflection spectrophotometer. Data were analyzed by three-way ANOVA and Tukey test (alpha = 0.05). The isolated factor disinfection did not statistically influence the values of color stability among groups. The association between pigment and BaSO(4) opacifier (GIV) was more stable in relationship to color change (Delta E). All values of Delta E obtained, independent of the disinfectant and the period of artificial aging, were considered acceptable in agreement with the norms presented in literature. (C) 2011 Society of Photo-Optical Instrumentation Engineers (SPIE). [DOI: 10.1117/1.3625401]

Flexural strength of acrylic resin repairs processed by different methods: water bath, microwave energy and chemical polymerization

Denture fractures are common in daily practice, causing inconvenience to the patient and to the dentists. Denture repairs should have adequate strength, dimensional stability and color match, and should be easily and quickly performed as well as relatively inexpensive. Objective: The aim of this study was to evaluate the flexural strength of acrylic resin repairs processed by different methods: warm water-bath, microwave energy, and chemical polymerization. Material and methods: Sixty rectangular specimens (31x10x2.5 mm) were made with warm water-bath acrylic resin (Lucitone 550) and grouped (15 specimens per group) according to the resin type used to make repair procedure: 1) specimens of warm water-bath resin (Lucitone 550) without repair (control group); 2) specimens of warm water-bath resin repaired with warm water-bath; 3) specimens of warm water-bath resin repaired with microwave resin (Acron MC); 4) specimens of warm water-bath resin repaired with autopolymerized acrylic resin (Simplex). Flexural strength was measured with the three-point bending in a universal testing machine (MTS 810 Material Test System) with load cell of 100 kgf under constant speed of 5 mm/min. Data were analyzed statistically by Kruskal-Wallis test (p<0.05). Results: The control group showed the best result (156.04 +/- 1.82 MPa). Significant differences were found among repaired specimens and the results were decreasing as follows: group 3 (43.02 +/- 2.25 MPa), group 2 (36.21 +/- 1.20 MPa) and group 4 (6.74 +/- 0.85 MPa). Conclusion: All repaired specimens demonstrated lower flexural strength than the control group. Repairs with autopolymerized acrylic resin showed the lowest flexural strength.

Rhamnolipid emulsifying activity and emulsion stability: pH rules

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Superfluid Fermi-Fermi mixture: Phase diagram, stability, and soliton formation

We study the phase diagram for a dilute Bardeen-Cooper-Schrieffer superfluid Fermi-Fermi mixture (of distinct mass) at zero temperature using energy densities for the superfluid fermions in one (1D), two (2D), and three (3D) dimensions. We also derive the dynamical time-dependent nonlinear Euler-Lagrange equation satisfied by the mixture in one dimension using this energy density. We obtain the linear stability conditions for the mixture in terms of fermion densities of the components and the interspecies Fermi-Fermi interaction. In equilibrium there are two possibilities. The first is that of a uniform mixture of the two components, the second is that of two pure phases of two components without any overlap between them. In addition, a mixed and a pure phase, impossible in 1D and 2D, can be created in 3D. We also obtain the conditions under which the uniform mixture is stable from an energetic consideration. The same conditions are obtained from a modulational instability analysis of the dynamical equations in 1D. Finally, the 1D dynamical equations for the system are solved numerically and by variational approximation (VA) to study the bright solitons of the system for attractive interspecies Fermi-Fermi interaction in 1D. The VA is found to yield good agreement to the numerical result for the density profile and chemical potential of the bright solitons. The bright solitons are demonstrated to be dynamically stable. The experimental realization of these Fermi-Fermi bright solitons seems possible with present setups.

Existence and stability of new nanoreactors: Highly swollen hexagonal liquid crystals

We report the preparation of direct hexagonal liquid crystals, constituted of oil-swollen cylinders arranged on a triangular lattice in water. The volume ratio of oil over water, rho, can be as large as 3.8. From the lattice parameter measured by small-angle X-ray scattering, we show that all the oil is indeed incorporated into the cylinders, thus allowing the diameter of the cylinders to be controlled over one decade range, provided that the ionic strength of the aqueous medium and rho are varied concomitantly. These hexagonal swollen liquid crystals (SLCs) have been first reported with sodium dodecyl sulfate as anionic surfactant, cyclohexane as solvent, 1-pentanol as co-surfactant, and sodium chloride as salt (Ramos, L.; Fabre, P. Langmuir 1997, 13, 13). The stability of these liquid crystals is investigated when the pH of the aqueous medium or the chemical nature of the components (salt and surfactant) is changed. We demonstrate that the range of stability is quite extended, rendering swollen hexagonal phases potentially useful for the fabrication of nanomaterials. As illustrations, we finally show that gelation of inorganic particles in the continuous aqueous medium of a SLC and polymerization within the oil-swollen cylinders of a SLC can be conducted without disrupting the hexagonal order of the system.

Theoretical studies on the stability of N-methylformamide in both liquid and gas phases

Ab initio (restricted Hartree-Fock and DFT) and molecular mechanics calculations at MM2 level were performed for N-methylformamide (NMF) molecule and for three dimers in order to investigate the relative stability of the cis and trans conformers. The ab initio calculations show that no intramolecular interaction is relevant for the stability of the conformers explored. The trans conformer is the most stable. The MM calculations revealed that a double H-bonded cyclic cis-cis dimer is the most stable among the studied dimers, followed by a 'linear' H-bonded trans-trans dimer. This 'linear' dimer, however, is prevalent in the liquid phase. (c) 2006 Elsevier B.V. All rights reserved.

Development of metal oxide nanoparticles by soft chemical method

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)