MNDO theoretical study of ethanol decomposition process on SnO2 surfaces

An MNDO study has been carried out to analyze the decomposition process of the ethanol molecule on a SnO2 surface. A (SnO2)(7) (110) model has been selected to represent the surface. The decomposition process has been monitored by selection of a hydrogen-alpha-carbon distance of the ethanol molecule as reaction coordinate, This minimum energy pro file shows a maximum of 186 kJ mol(-1), and in the transition state there is a transfer of hydrogen-alpha-carbon to the SnO2 surface. There is also the interaction between the alcohol hydroxyls and the two oxygens of the oxide.

The influence of zero-value subtraction on the performance of two laser fluorescence devices for detecting occlusal caries in

Background. The aim of this study was to evaluate the influence of zero-value subtraction on the performance of two laser fluorescence (LF) devices developed to 'detect occlusal caries.Methods. The authors selected 119 permanent molars. Two examiners assessed three areas (cuspal, middle and cervical) of both mesial and distal portions of the buccal surface and one occlusal site using an LF device and an LF pen. For each tooth, the authors subtracted the value measured in the cuspal, middle and cervical areas in the buccal surface from the value measured in the respective occlusal site.Results. The authors observed differences among the readings for both devices in the cuspal, middle and cervical areas in the buccal surface as well as differences for both devices with and without the zero-value subtraction in the occlusal surface. When the authors did not perform the zero-value subtraction, they found statistically significant differences for sensitivity and accuracy far the LF device. When this was done with the LF pen, specificity increased and sensitivity decreased significantly.Conclusions. For the LF device, the zero-value subtraction decreased the sensitivity. For this reason, the authors concluded that clinicians can obtain measures with the LF device effectively without using zero-value subtraction. For the LF pen, however, the absence of the zero-value subtraction changed both the Sensitivity and specificity, and so the authors concluded that clinicians should not eliminate this step from the procedure.Clinical Implications. When using the LF device, clinicians might not need to perform the zero-value subtraction; however, for the LF pen, clinicians should do so.

Electronic and structural properties of the (10(1)over-bar0) and (11(2)over-bar0) ZnO surfaces

The structural and electronic properties of ZnO (10 (1) over bar0) and (11 (2) over bar0) surfaces were investigated by means of density functional theory applied to periodic calculations at B3LYP level. The stability and relaxation effects for both surfaces were analyzed. The electronic and energy band properties were discussed on the basis of band structure as well as density of states. There is a significant relaxation in the (10 (1) over bar0) as compared to the (11 (2) over bar0) terminated surfaces. The calculated direct gap is 3.09, 2.85, and 3.09 eV for bulk, (10 (1) over bar0), and (11 (2) over bar0) surfaces, respectively. The band structures for both surfaces are very similar.

Density functional theory study on the structural and electronic properties of low index rutile surfaces for TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 composite systems

The present study is concerned with the structural and electronic properties of the TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 composite systems. Periodic quantum mechanical method with density functional theory at the B3LYP level has been carried out. Relaxed surface energies, structural characteristics and electronic properties of the (I 10), (0 10), (10 1) and (00) low-index rutile surfaces for TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 models are studied. For, comparison purposes, the bare rutile TiO2 and SnO2 structures are also analyzed and compared with previous theoretical and experimental data. The calculated surface energy for both rutile TiO2 and SnO2 surfaces follows the sequence (110) < (010) < (101) < (001) and the energy increases as (010) < (101) < (110) < (001) and (010) approximate to (110) < (101) < (001) for SnO2/TiO2/SnO2 and TiO2/SnO2/TiO2 composite systems, respectively. SnO2/TiO2/SnO2 presents larger values of surface energy than the individual SnO2 and TiO2 metal oxides and the TiO2/SnO2/TiO2 system renders surface energy values of the same order that the TiO2 and lower than the SnO2. An analysis of the electronic structure of the TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 systems shows that the main characteristics of the upper part of the valence bands for all the studied surfaces are dominated by the external layers, i.e., by the TiO2 and the SnO2, respectively, and the topology of the lower part of the conduction bands looks like the core layers. There is an energy stabilization of both valence band top and conduction band bottom for (110) and (010) surfaces of the SnO2/TiO2/SnO2 composite system in relation to their core TiO2, whereas an opposite trend is found for the same surfaces of the TiO2/SnO2/TiO2 composite system in relation to the bare SnO2. The present theoretical results may explain the growth of TiO2@SnO2 bimorph composite nanotape.

Effect of temperature on glass-ceramic films prepared by impregnation of commercial float glass surfaces with oxide powders under pressure

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Apatite coatings onto titanium surfaces submitted to laser ablation with different energy densities

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Nanomechanical properties of glass-ceramic films obtained by pressure impregnation of oxide powders on commercial float glass surfaces

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Fully relativistic calculations on the potential energy surfaces of the lowest 23 states of molecular chlorine

The electronic structure and spectroscopic properties (R(e), omega(e), omega(e)x(e), beta(e), and T(e)) of the ground state and the 22 lowest excited states of chlorine molecule were studied within a four-component relativistic framework using the MOLFDIR program package. The potential energy curves of all possible 23 covalent states were calculated using relativistic complete open shell configuration interaction approach. In addition, four component multireference configuration interaction with single and double excitation calculations were performed in order to infer the effects due to dynamical correlation in vertical excitations. The calculated properties are in good agreement with the available experimental data.

Transfer of Salmonella Enteritidis to four types of surfaces after cleaning procedures and cross-contamination to tomatoes

The objectives of the present study were to evaluate the spread of Salmonella Enteritidis to different cutting boards (wood, triclosan-treated plastic, glass, and stainless steel) from contaminated poultry skin (5 log CFU/g) and then to tomatoes and to analyze the effect of different protocols used to clean these surfaces to control contamination. The following procedures were simulated: (1) no cleaning after handling contaminated poultry skin; (2) rinsing in running water; (3) cleaning with dish soap and mechanical scrubbing; and (4) cleaning with dish soap and mechanical scrubbing, followed by disinfection with hypochlorite. The pathogen was recovered from all surfaces following procedure 1, with counts ranging from 1.90 to 2.80 log, as well as from the tomatoes handled on it. Reduced numbers of S. Enteritidis were recovered using the other procedures, both from the surfaces and from the tomatoes. Counts were undetectable after procedure 4. From all surfaces evaluated, wood was the most difficult to clean, and stainless steel was the easiest. The use of hypochlorite as a disinfecting agent helped to reduce cross-contamination. (C) 2011 Elsevier Ltd. All rights reserved.

Three-dimensional reconstruction of fracture surfaces: Area matching algorithms for automatic parallax measurements

This paper describes two solutions for systematic measurement of surface elevation that can be used for both profile and surface reconstructions for quantitative fractography case studies. The first one is developed under Khoros graphical interface environment. It consists of an adaption of the almost classical area matching algorithm, that is based on cross-correlation operations, to the well-known method of parallax measurements from stereo pairs. A normalization function was created to avoid false cross-correlation peaks, driving to the true window best matching solution at each region analyzed on both stereo projections. Some limitations to the use of scanning electron microscopy and the types of surface patterns are also discussed. The second algorithm is based on a spatial correlation function. This solution is implemented under the NIH Image macro programming, combining a good representation for low contrast regions and many improvements on overall user interface and performance. Its advantages and limitations are also presented.

Densification and residual stresses induced in glass surfaces by Vickers indentations

Images and profiles of Vickers impressions produced on as-received float-glass were obtained using atomic force microscopy (AFM). The images show that the impression edges undergo elastic recovery parallel to surface. The profiles made it possible to measure vertical elastic recovery, ev(r). For a 40 g nominal load, maximum penetration depth of indenter was (2.20 ± 0.03) μm, and recovery at the impression center was ev(0) = (0.98 ± 0.03) μm. Vertical elastic recovery was non-uniform along profiles. Permanent impressions produced resulted from glass mass displacement downward, producing an increase in glass density in impression vicinity, which is discussed in terms of changes in O-Si-O and Si-O-Si bond angles and Si-O bond length. Near impression edges, pileup was observed for which a simplified model is proposed taking into account the compaction and stresses near the impressions. © 2000 Elsevier Science B.V. All rights reserved.