A theoretical analysis on electronic structure of the (110) surface of TiO2-SnO2 mixed oxide

Mixed oxide compounds, such as TiO2-SnO2 system are widely used as gas sensors and should also provide varistor properties modifying the TiO2 surface. Therefore, a theoretical investigation has been carried out characterizing the effect of SnO2 on TiO2 addition on the electronic structure by means of ab initio SCF-LCAO calculations using all electrons. In order to take into account the finite size of the cluster, we have used the point charge model for the (TiO2)(15) cluster to study the effect on electronic structure of doping the TiO2 (110) Surface. The contracted basis set for titanium (4322/42/3), oxygen (33/3) and tin (43333/4333/43) atoms were used. The charge distributions, dipole moments, and density of states of doping TiO2 and vacancy formation are reported and analysed. (C) 2003 Elsevier B.V. All rights reserved.

Bound states of the barium atom by the hyperspherical approach

We present a nonadiabatic hyperspherical calculation of the highly excited and low lying doubly excited states of the barium atom using effective potentials for the two optically active electrons' interactions. Within the hyperspherical adiabatic approach the investigation of the spectra is performed with potential curves and nonadiabatic couplings of a unique radial variable, which allows clear identification of the states. The convergence of energy is obtained within well established bound limits, and the precision is comparable to accurate configuration interaction calculations. A very good agreement with experimental results is obtained with only few nonadiabatic couplings. (C) 2004 American Institute of Physics.

Theoretical analysis on TiO(2)(110)/V surface

Theoretical analysis based on the Hartree-Fock method were performed in order to study the stoichiometric TiO(2) (110) surface and the vanadium substituted system. The Pople with polarization 3-21G* basis set level was used. The TiO(2) (110) surface was modeled using a (TiO(2))(15) cluster model. In order to take into account the finite size of the cluster, we have studied two different models: the point charge and the hydrogen saturated methodologies. The charge values used in the point charge calculations were optimized. The density of states, orbital self-consistend field (SCF) energies, and Mulliken charge values were analyzed. The method and model's dependence on the analyzed results are discussed. The theoretical results are compared with available experimental data. (C) 2001 John Wiley & Sons, Inc.

Chemical structure, surface properties and biological activities of the biosurfactant produced by Pseudomonas aeruginosa LBI from soapstock

Pseudomonas aeruginosa LBI isolated from petroleum-contaminated soil produced rhamnolipids (RLLBI) when cultivated on soapstock as the sole carbon source. HPLC-MS analysis of the purified culture supernatant identified 6 RL homologues (%): R-2 C-10 C-10 28.9; R-2 C-10 C-12:1 23.0; R-1 C-10 C-10 23.4; R-2 C-10 C-12 11.3; R-2 C-10 C-12 7.9; R-2 C-10 C-12 C-12 5.5. To assess the potential antimicrobial activity of the new rhamnolipid product, RLLBI, its physicochemical properties were studied. RLLBI had a surface tension of 24 mN m(-1) and an interfacial tension 1.31 mN m(-1); the cmc was 120 mg l(-1). RLLBI produced stable emulsions with hydrocarbons and vegetable oils. This product showed good antimicrobial behaviour against bacteria: MIC for Bacillus subtilis, Staphylococcus aureus and Proteus vulgaris was 8 mg l(-1), for Streptococcus faecalis 4 mg l(-1), and for Pseudomonas aeruginosa 32 mg l(-1). RLLBI was active against phytopathogenic fungal species, MIC values of 32 mg l(-1) being found against Penicillium, Alternaria, Gliocadium virens and Chaetonium globosum. Due to its physicochemical properties and antimicrobial behaviour, RLLBI could be used in bioremediation treatment and in the food, cosmetic and pharmaceutical industries.

Electronic and structural properties of the (001) SrZrO3 surface

The structural and electronic properties of SrZrO3 selected surfaces were investigated by means of density functional theory applied to periodic calculations at B3LYP level. The relaxation effects for two symmetric and asymmetric terminations are analyzed. The electronic and energy band properties are discussed on the basis of band structure as well density of states. There is a more significant rumpling in the SrO as compared to the ZrO2 terminated surfaces. The calculated indirect gap is 4.856, 4.562, 4.637 eV for bulk, ZrO2 and asymmetric terminations, respectively. The gap becomes direct; 4.536 eV; for SrO termination. The contour in the (110) diagonal plane indicates a partial covalent character between Zr and 0 atoms for the SrO terminated surface. (c) 2007 Elsevier B.V. All rights reserved.

Active planar waveguides based on sol-gel Er3+-doped SiO2-ZrO2 for photonic applications: Morphological, structural and optical properties

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

Preoperative combined with intraoperative skin-surface warming avoids hypothermia caused by general anesthesia and surgery

Study Objectives: To evaluate the effects of intraoperative skin-surface warming with and without 1 hour of preoperative warming, in preventing intraoperative hypothermia, and postoperative hypothermia, and shivering, and in offering good conditions to early tracheal extubation. Design: Prospective, randomized, blind study. Setting: Teaching hospital. Patients: 30 ASA physical status I and II female patients scheduled for elective abdominal surgery. Interventions: Patients received standard general anesthesia. In 10 patients, no special precautions were taken to avoid hypothermia. Ten patients were submitted to preoperative and intraoperative active warming. Ten patients were only warmed intraoperatively. Measurements and Main Results: Temperatures were recorded at 15-minute intervals. The patients who were warmed preoperatively and intraoperatively had core temperatures significantly more elevated than the other patients during the first two hours of anesthesia. All patients warmed intraoperatively were normothermic only at the end of the surgery. The majority of the patients warmed preoperatively and intraoperatively or intraoperatively only were extubated early, and none had shivering. In contrast, five unwarmed patients shivered. Conclusions: One hour of preoperative warning combined with intraoperative skin-surface warming, not simply intraoperative warming alone, avoided hypothermia caused by general anesthesia during the first two hours of surgery. Both methods prevented postoperative hypothermia and shivering and offered good conditions for early tracheal extubation. © 2003 by Elsevier B.V.

Effectiveness of EDTA and EDTA-T brushing on the removal of root surface smear layer.

The purpose of this study was to compare the removal of root surface smear layer following active application of EDTA gel and EDTA-T (texapon) gel in different concentrations (5%, 10%, 15%, 20% and 24%), using scanning electron microscopy. A total of 220 dentin blocks obtained from the root surfaces of extracted teeth were divided into 3 groups: Group I - (control) application of saline solution (n = 20); Group II - EDTA gel (pH 7.0) was applied in the following concentrations: 5%, 10%, 15%, 20% and 24% (n = 100); Group III - EDTA-T gel (pH 7.0) applied in the same concentrations described above (n = 100). The photomicrographs were evaluated by one calibrated examiner using a smear layer removal index and following statistical analysis (Kruskal-Wallis test). The results demonstrated that the specimens treated with EDTA and EDTA-T gel presented a better smear layer removal than the control group (p < 0.01); no statistically significant differences were observed between the EDTA and EDTA-T groups and between the concentrations tested (Mann-Whitney, p > 0.05). Within the limits of this study, it can be concluded that all treatment modalities effectively removed the smear layer from the root surface. The addition of texapon into the EDTA gel formulation did not increase its effectiveness.

Identification of structural parameters for active vibration control

The study of algorithms for active vibration control in flexible structures became an area of enormous interest for some researchers due to the innumerable requirements for better performance in mechanical systems, as for instance, aircrafts and aerospace structures. Intelligent systems, constituted for a base structure with sensors and actuators connected, are capable to guarantee the demanded conditions, through the application of diverse types of controllers. For the project of active controllers it is necessary, in general, to know a mathematical model that enable the representation in the space of states, preferential in modal coordinates to permit the truncation of the system and reduction in the order of the controllers. For practical applications of engineering, some mathematical models based in discrete-time systems cannot represent the physical problem, therefore, techniques of identification of system parameters must be used. The techniques of identification of parameters determine the unknown values through the manipulation of the input (disturbance) and output (response) signals of the system. Recently, some methods have been proposed to solve identification problems although, none of them can be considered as being universally appropriate to all the situations. This paper is addressed to an application of linear quadratic regulator controller in a structure where the damping, stiffness and mass matrices were identified through Chebyshev's polynomial functions.

Methodology for automatic selection of passes in surface grinding

The main purpose of this work is the development of computational tools in order to assist the on-line automatic detection of burn in the surface grinding process. Most of the parameters currently employed in the burning recognition (DPO, FKS, DPKS, DIFP, among others) do not incorporate routines for automatic selection of the grinding passes, therefore, requiring the user's interference for the choice of the active region. Several methods were employed in the passes extraction; however, those with the best results are presented in this article. Tests carried out in a surface-grinding machine have shown the success of the algorithms developed for pass extraction. Copyright © 2007 by ABCM.

Use of soybean oil fry waste for economical biosurfactant production by isolated Pseudomonas aeruginosa using response surface methodology

The present study sought biotensoactive production from soybean oil fry waste using Pseudomonas aeruginosa ATCC 10145 and Pseudomonas aeruginosa isolated from the soil of a petroleum station having undergone gasoline and diesel oil spills. The results of the experiments were analyzed using a complete factorial experimental design, investigating the concentration of soybean oil waste, ammonia sulfate and residual brewery yeast. Assays were performed in 250-mL Erlenmeyer beakers containing 50 mL of production medium, maintained on a rotary shaker at 200 rpm and a temperature of 30±1 °C for a 48-hour fermentation period. Biosurfactant production was monitored through the determination of rhamnose, surface tension and emulsification activity. The Pseudomonas aeruginosa ATCC 10145 strain and isolated Pseudomonas aeruginosa were able to reduce the surface tension of the initial mexlium from 61 mN/m to 32.5 mN/m and 30.0 mN/m as well as produce rhamnose at concentrations of 1.96 and 2.89 g/L with emulsification indices of 96% and 100%, respectively.

Crystallographic portrayal of different conformational states of a Lys49 phospholipase A2 homologue: Insights into structural determinants for myotoxicity and dimeric configuration

Catalytically inactive phospholipase A2 (PLA2) homologues play key roles in the pathogenesis induced by snake envenomation, causing extensive tissue damage via a mechanism still unknown. Although, the amino acid residues directly involved in catalysis are conserved, the substitution of Asp49 by Arg/Lys/Gln or Ser prevents the binding of the essential calcium ion and hence these proteins are incapable of hydrolyzing phospholipids. In this work, the crystal structure of a Lys49-PLA2 homologue from Bothrops brazili (MTX-II) was solved in two conformational states: (a) native, with Lys49 singly coordinated by the backbone oxygen atom of Val31 and (b) complexed with tetraethylene glycol (TTEG). Interestingly, the TTEG molecule was observed in two different coordination cages depending on the orientation of the nominal calcium-binding loop and of the residue Lys49. These structural observations indicate a direct role for the residue Lys49 in the functioning of a catalytically inactive PLA2 homologue suggesting a contribution of the active site-like region in the expression of pharmacological effects such as myotoxicity and edema formation. Despite the several crystal structures of Lys49-PLA2 homologues already determined, their biological assembly remains controversial with two possible conformations. The extended dimer with the hydrophobic channel exposed to the solvent and the compact dimer in which the active site-like region is occluded by the dimeric interface. In the MTX-II crystal packing analysis was found only the extended dimer as a possible stable quaternary arrangement. © 2012 Elsevier B.V.

Effect of green machining on distortion and surface finishing in advanced ceramic

An alternative for grinding of sintered ceramic is the machining on the green state of the ceramic, which presents easy cutting without the introduction of harmful defects to its mechanical resistance. However, after sintering there are invariably distortions caused by the heterogeneous distribution of density gradients, which are located in the most outlying portions of the compacted workpiece. In order to minimize these density gradients, this study examined the influence of different allowance values and their corresponding influence in distortion after sintering alumina specimens with 99.8 % purity by turning operation using cemented carbide tool. Besides distortion, other output variables were analyzed, such as tool wear, cutting force and surface roughness of green and sintered ceramics. Results showed a distortion reduction up to 81.4%. Green machining is beneficial for reducing surface roughness in both green and sintered states. Cutting tool wear has a direct influence on surface roughness and cutting force.

Effects of surface treatment, hydration and application method on the bond strength of a silorane adhesive and resin system to dentine

Objectives: To evaluate the effects of surface treatment, surface hydration (SH) and application method (AM) on the tensile bond strength of the Silorane Adhesive System (SAS) to dentine. Methods: Ninety bovine teeth were used. For the control group (n = 10), each dentine surface was treated according to the manufacturer's instructions of the SAS. The remaining teeth were randomly distributed into two groups (n = 40), according to the type of dentine surface treatment (ST) - 37% phosphoric acid or Er:YAG Laser prior to the application of the SAS. Each group was further divided into 2 subgroups (n = 20), according to the SH status: dry (D) or wet (W). Each subgroup was further divided into 2 subgroups (n = 10), according to the application method [AM: Active (AC) mode or Passive (PA) mode]. A coat of resin composite (Filtek P90) was applied on the surface. Artificial ageing was performed with a thermo-mechanical cycling machine. The specimens were sectioned into 1 mm × 1 mm × 10 mm sticks and stressed to failure using a universal testing machine. The remaining teeth in each group were used for Scanning Electron Microscopy to examine the fractured area. Data were subjected to a three-way ANOVA, Tukey's test and Dunnet's test (α = 0.05). Results: The ANOVA showed significant differences for SH and AM, but not for ST. For SH, the results of Tukey's test were (in MPa): D-14.9(±3.8)a, W-17.1(±4.3)b; and for AM: PA-14. 9(±4.2)a, AC-17.1(±3.9) b. Conclusions: Acid etching, when combined with a moist dentine surface and the use of primer agitation, improves the bond strength of the SAS to dentine. Clinical Significance: According to the results of the present in vitro study, modification of the application protocols for the silorane-based adhesive system may improve its clinical performance. © 2012 Published by Elsevier Ltd.

Dimensionality effects in the local density of states of ferromagnetic hosts probed via STM: Spin-polarized quantum beats and spin filtering

We theoretically investigate the local density of states (LDOS) probed by an STM tip of ferromagnetic metals hosting a single adatom and a subsurface impurity. We model the system via the two-impurity Anderson Hamiltonian. By using the equation of motion with the relevant Green's functions, we derive analytical expressions for the LDOS of two host types: a surface and a quantum wire. The LDOS reveals Friedel-like oscillations and Fano interference as a function of the STM tip position. These oscillations strongly depend on the host dimension. Interestingly, we find that the spin-dependent Fermi wave numbers of the hosts give rise to spin-polarized quantum beats in the LDOS. Although the LDOS for the metallic surface shows a damped beating pattern, it exhibits the opposite behavior in the quantum wire. Due to this absence of damping, the wire operates as a spatially resolved spin filter with a high efficiency. © 2013 American Physical Society.