Theoretical study of MgO(001) surfaces: Pure, doped with Fe, Ca, and Al, and with and without adsorbed water

Ab initio calculations of large cluster models have been performed in order to study water adsorption at the five-fold coordinated adsorption site on pure Mg(001) and MgO(001) surfaces doped with Fe, Ca, and Al. The geometric parameters of the adsorbed water molecule have been optimized preparatory to analysis of binding energies, charge transfer, preferential sites of interaction, and bonding distances. We have used Mulliken population analysis methods in order to analyze charge distributions and the direction of charge transfer. We have also investigated energy gaps, HOMO energies, and SCF orbital energies as well as the acid-base properties of our cluster model. Numerical results are compared, where possible, with experiment and interpreted in the framework of various analytical models. (C) 2001 John Wiley & Sons, Inc.

Crystal nucleation kinetics of a metastable phase on cordierite glass surfaces

The crystal nucleation rates of a metastable phase (chi) on the surface of a near stoichiometric cordierite glass were determined for temperatures between 839 and 910 degrees C (T-g similar to 800 degrees C). The surface nucleation kinetics of that phase on our glass, as well as on a stoichiometric glass (2 MgO-2Al(2)O(3)-5SiO(2)) studied by other authors, were analysed in terms of the classical nucleation theory; for the first time. It was shown that the effective interfacial energy for surface nucleation is substantially lower than that for homogeneous volume nucleation in silicate glasses, vindicating the assumption of heterogeneous nucleation on free glass surfaces. The average wetting angle between the nucleating crystals and the active solid particles was estimated to be around 46 degrees C. The pre-exponential constant was several orders of magnitude higher than the theoretical values as found for volume homogeneous nucleation in oxide glasses.

Changes of physical properties of glass surfaces exposed to KNO3 vapors

Modifications of glass surfaces were studied after exposure of samples to an atmosphere resulting from the decomposition of molten KNO3. The diffusion coefficient of K+ ions migrating into the surfaces of float glass and synthesized glasses doped with up to 5 wt% SnO2 was calculated by the Boltzmann-Matano technique. The Vickers hardness and the refractive index increase with exposure time. Infrared spectra show that the migration of K+ is responsible for an increase in the number of non-bridging oxygens in the exposed samples. The spectra of the synthesized glasses present evidences that their surfaces undergo crystallization during the exposure. All results lead to the conclusion that the presence of tin in the glasses hinders the diffusion of K+ ions, thus affecting the Vickers hardness, the refractive index and the infrared spectra. It is shown that the exposure method can be used as an alternative process to promote the K+ migration into glass surfaces. (c) 2006 Elsevier B.V. All rights reserved.

Validity and reproducibility of a laser fluorescence system for detecting the activity of white-spot lesions on free smooth surfaces in vivo

The aim of the study was to determine the reproducibility and validity of DIAGNOdent in detecting active and arrested caries lesions on free smooth surfaces. Volunteers were selected from state schools of Piracicaba, São Paulo, Brazil. Overall, 220 lesions were clinically examined. Two specially trained ('calibrated') examiners performed both clinical and laser evaluations independently, and after a 1-week interval, the examinations were repeated, the intra-examiner agreement for the laser evaluation was substantial (kappa(ex1) = 0.79, kappa(ex2) = 0.71). There was almost perfect agreement between the two examiners for the clinical examination (kappa(ex1) = 0.95, kappa(ex2) = 0.85). The inter-examiner agreement showed substantial reproducibility (kappa = 0.77) for the laser examination and almost perfect agreement (kappa = 0.85) for the clinical evaluation. The validation criterion was the clinical examination of white spots, recorded as active or arrested. The sensitivity was 0.72 and the specificity was 0.73, which indicates that the DIAGNOdent was a good auxiliary method for detecting incipient caries lesions on free smooth surfaces. The utilization of both methods can improve the efficacy of caries diagnosis. Copyright (C) 2002 S. Karger AG, Basel.

An algebraic q-deformed form for shape-invariant systems

A quantum deformed theory applicable to all shape-invariant bound-state systems is introduced by defining q-deformed ladder operators. We show that these new ladder operators satisfy new q-deformed commutation relations. In this context we construct an alternative q-deformed model that preserves the shape-invariance property presented by the primary system. q-deformed generalizations of Morse, Scarf and Coulomb potentials are given as examples.

Partitioning of the glucoamylase activity at the cell surfaces in cultures of Saccharomyces

Glucoamylases have been used with alpha-amylases for the industrial conversion of starch into glucose. However, little is known about the properties of this glycosylated protein retained in the cell wall of Saccharomyces as well as its role in the saccharification and fermentation of amylaceous substrates, notably in high cell density processes. In most of the strains assayed, decreases in biomass formation were followed by increases in glucoamylase secretion (expressed as U/mg(biomass) in 1 ml of culture) when glucose was exchanged for starch as carbon source or the growth temperature was raised from 30 to 35 degrees C. Despite the losses in viability, significant increases in the activity of the wall fraction occurred when cultures of thermotolerant yeasts propagated at 30 degrees C or washed cells resuspended in buffer solution were heated to 60 degrees C for 60-80 min prior to amylolytic assays. Thus, intact cells of thermotolerant yeasts can be used as colloidal biocatalysts in starch degradation processes. (C) 2005 Published by Elsevier Ltd.

Hydrophilization of PVC surfaces by argon plasma immersion ion implantation

Commercial polyvinylchloride (PVC) sheets were treated by plasma immersion ion implantation, PIII. Samples were immersed in argon glow discharges and biased with 25 kV negative pulses. Exposure time to the bombardment plasma changed from 900 to 10,800 s. Through contact angle measurements, the effect of the exposure time on the PVC wettability was investigated. Independent of t, all samples presented contact angles, theta, equal to zero after the treatment. However, in some cases, surface hydrophilization was not stable, as revealed by the temporal evolution of theta. Samples bombarded for shorter periods recovered partially or totally the hydrophobic character while the one exposed for the longest time stayed highly hydrophilic. These modifications are ascribed to the Cl loss and O incorporation as shown by XPS measurements. Furthermore, the mobility of surface polar groups and the variation in the cross-linking degree can also affect the PVC wettability.

Causal propagators for algebraic gauges

Applying the principle of analytic extension for generalized functions we derive causal propagators for algebraic non-covariant gauges. The so-generated manifestly causal gluon propagator in the light-cone gauge is used to evaluate two one-loop Feynman integrals which appear in the computation of the three-gluon vertex correction. The result is in agreement with that obtained through the usual prescriptions.

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.

ANOTHER QUADRATURE RULE OF HIGHEST ALGEBRAIC DEGREE OF PRECISION

We consider certain quadrature rules of highest algebraic degree of precision that involve strong Stieltjes distributions (i.e., strong distributions on the positive real axis). The behavior of the parameters of these quadrature rules, when the distributions are strong c-inversive Stieltjes distributions, is given. A quadrature rule whose parameters have explicit expressions for their determination is presented. An application of this quadrature rule for the evaluation of a certain type of integrals is also given.