Excess Electron Localization in Solvated DNA Bases

We present a first-principles molecular dynamics study of an excess electron in condensed phase models of solvated DNA bases. Calculations on increasingly large microsolvated clusters taken from liquid phase simulations show that adiabatic electron affinities increase systematically upon solvation, as for optimized gas-phase geometries. Dynamical simulations after vertical attachment indicate that the excess electron, which is initially found delocalized, localizes around the nucleobases within a 15 fs time scale. This transition requires small rearrangements in the geometry of the bases.

A Syntax-based approach to measuring the degree of inconsistency for belief bases

Measuring the degree of inconsistency of a belief base is an important issue in many real world applications. It has been increasingly recognized that deriving syntax sensitive inconsistency measures for a belief base from its minimal inconsistent subsets is a natural way forward. Most of the current proposals along this line do not take the impact of the size of each minimal inconsistent subset into account. However, as illustrated by the well-known Lottery Paradox, as the size of a minimal inconsistent subset increases, the degree of its inconsistency decreases. Another lack in current studies in this area is about the role of free formulas of a belief base in measuring the degree of inconsistency. This has not yet been characterized well. Adding free formulas to a belief base can enlarge the set of consistent subsets of that base. However, consistent subsets of a belief base also have an impact on the syntax sensitive normalized measures of the degree of inconsistency, the reason for this is that each consistent subset can be considered as a distinctive plausible perspective reflected by that belief base,whilst eachminimal inconsistent subset projects a distinctive viewof the inconsistency. To address these two issues,we propose a normalized framework formeasuring the degree of inconsistency of a belief base which unifies the impact of both consistent subsets and minimal inconsistent subsets. We also show that this normalized framework satisfies all the properties deemed necessary by common consent to characterize an intuitively satisfactory measure of the degree of inconsistency for belief bases. Finally, we use a simple but explanatory example in equirements engineering to illustrate the application of the normalized framework.

Adsorption and photocatalysed destruction of cationic and anionic dyes on mesoporous titania films: Reactions at the air-solid interface

Cationic dyes, such as methylene blue (MB), Thionine (TH) and Basic Fuschin (BF), but not anionic dyes, such as Acid Orange 7 (AO7), Acid Blue 9 (AB9) and Acid Fuschin (AF), are readily adsorbed onto mesoporous titania films at high pH (pH 11), i.e. well above the pzc of titania (pH 6.5), due to electrostatic forces of attraction and repulsion, respectively. The same anionic dyes, but not the cationic dyes, are readily adsorbed on the same titania films at low pH (pH 3), i.e. well below titania's pzc. MB appears to adsorb on mesoporous titania films at pH 11 as the trimer (lambda(max) = 570 nm) but, upon drying, although the trimer still dominates, there is an absorption peak at 665 nm, especially notable at low [MB], which may be due to the monomer, but more likely MB J-aggregates. In contrast, the absorption spectrum of AO7 adsorbed onto the mesoporous titania film at low pH is very similar to the dye monomer. For both MB and AO7 the kinetics of adsorption are first order and yield high rate constants (3.71 and 1.481 g(-1) min(-1)), indicative of a strong adsorption process. Indeed, both MB and AO7 stained films retained much of their colour when left overnight in dye-free pH 11 and 3 solutions, respectively, indicating the strong nature of the adsorption. The kinetics of the photocatalytic bleaching of the MB-titania films at high pH are complex and not well-described by the Julson-Ollis kinetic model [A.J. Julson, D.F. Ollis, Appl. Catal. B. 65 (2006) 315]. Instead, there appears to be an initial fast but not simple demethylation step, followed by a zero-order bleaching and further demethylation steps. In contrast, the kinetics of photocatalytic bleaching of the AO7-titania film give a good fit to the Julson-Ollis kinetic model, yielding values for the various fitting parameters not too dissimilar to those reported for AO7 adsorbed on P25 titania powder. (C) 2008 Elsevier B.V. All rights reserved.

Microfaunal communities associated with epiphytic lichens in Belfast

The composition and richness of the microfauna on lime trees was surveyed in relation to the distribution and cover of lichens in Belfast. Parameters used to help interpret the results included distance from the city centre and available data on air quality. The percentage epiphyte cover on the trunks of lime trees was significantly correlated with distance from the city centre whereas that on tree bases as not. In contrast, the number of microfaunal species revealed strong positive correlations with distance for both the bases and the trunks of trees. Most of this increase in microfaunal species richness towards rural areas was due to protistans which are thus proposed as useful bioindicators of air pollution. The total species richness of fauna showed slight negative correlation with smoke but not SO2 levels.

Measuring the blame of each formula for inconsistent prioritized knowledge bases.

It is increasingly recognized that identifying the degree of blame or responsibility of each formula for inconsistency of a knowledge base (i.e. a set of formulas) is useful for making rational decisions to resolve inconsistency in that knowledge base. Most current techniques for measuring the blame of each formula with regard to an inconsistent knowledge base focus on classical knowledge bases only. Proposals for measuring the blames of formulas with regard to an inconsistent prioritized knowledge base have not yet been given much consideration. However, the notion of priority is important in inconsistency-tolerant reasoning. This article investigates this issue and presents a family of measurements for the degree of blame of each formula in an inconsistent prioritized knowledge base by using the minimal inconsistent subsets of that knowledge base. First of all, we present a set of intuitive postulates as general criteria to characterize rational measurements for the blames of formulas of an inconsistent prioritized knowledge base. Then we present a family of measurements for the blame of each formula in an inconsistent prioritized knowledge base under the guidance of the principle of proportionality, one of the intuitive postulates. We also demonstrate that each of these measurements possesses the properties that it ought to have. Finally, we use a simple but explanatory example in requirements engineering to illustrate the application of these measurements. Compared to the related works, the postulates presented in this article consider the special characteristics of minimal inconsistent subsets as well as the priority levels of formulas. This makes them more appropriate to characterizing the inconsistency measures defined from minimal inconsistent subsets for prioritized knowledge bases as well as classical knowledge bases. Correspondingly, the measures guided by these postulates can intuitively capture the inconsistency for prioritized knowledge bases.

Synthesis of protective Mo-Si-B coatings in molten salts and their oxidation behavior in an air-water mixture

The formation of various phases during boronizing of silicided molybdenum substrates (MoSi2/Mo) was investigated. Boronizing treatments were conducted in molten salts under an inert gas atmosphere in the 700-1000 degrees C temperature range for 3-7 h. Depending on the process type (non-current or electrochemical) and molten salt temperature, the formation of different boride phases (MoB, Mo2B5, MoB2, MoB4) was observed. At the same time, substantial oxidation of the bulk molybdenum disilicide phase (MoSi2) to the Mo5Si3 phase was observed in non-current boronizing. The oxidation resistance of the coatings was investigated by the weight change in an air-water (2.3 vol.%) mixture at a temperature of 500 degrees C for a period up to 700 h. Results indicated that a two-phase microstructure consisting of the MoSi2, matrix phase with 12-15 wt.% of the MoB4 phase greatly improved the oxidation resistance of the molybdenum substrates. The weight gain rate observed was 6.5 center dot 10(-4) mg/cm(2) h. (c) 2006 Elsevier B.V. All rights reserved.

Synthesis of molybdenum borides and molybdenum silicides in molten salts and their oxidation behavior in an air-water mixture

The formation of various coatings in molybdenum-boron and molybdenum-silicon systems was investigated. Boronizing and siliciding treatments were conducted in molten salts under inert gas atmosphere in the 850-1050 degrees C temperature range for 7 h. The presence of boride (e.g. Mo2B, MoB, Mo2B5) and silicide (MoSi2, Mo5Si3) phases, formed on the surface of Mo plates, was confirmed by X-ray diffraction analysis. The distribution of elements was determined by means of wavelength dispersive spectroscopy (WDS) spectra of the surface and line-scan analyses from surface to interior. Depending on the process type (diffusional or electrochemical) and temperature, the thickness of the protective layers formed on the substrate ranged from 6 to 40 gm. The oxidation resistance of obtained phases was investigated in an air-water mixture in the temperature range of 500-700 degrees C for a period up to 400 h. An improved oxidation behavior of coated plates in comparison with that of pure molybdenum was observed. (c) 2004 Elsevier B.V. All rights reserved.

Platinum and Palladium in Semiconductor Photocatalytic Systems FACTORS AFFECTING THE PURIFICATION OF WATER AND AIR

A wide range of organic pollutants can be destroyed by semiconductor photocatalysis using titania. The purification of water and air contaminated with organic pollutants has been investigated by semiconductor photocatalysis for many years and in attempts to improve the purification rate platinum and palladium have been deposited, usually as fine particles, on the titania surface. Such deposits are expected to improve the rate of reduction of oxygen and so reduce the probability of electron-hole recombination and increase the overall rate of the reaction. The effectiveness of the deposits is reviewed here and appears very variable with reported rate enhancement factors ranging from 8 to 0.1. Semiconductor photocatalysis can be used to purify air (at temperatures > 100 degrees C) and Pt deposits can markedly improve the overall rate of mineralisation. However, volatile organic compounds containing an heteroatom can deactivate the photocatalyst completely and irreversibly. Factors contributing to the success of the processes are considered. The use of chloro-Pt(IV)-titania and other chloro-platinum group metals-titania complexes as possible visible light sensitisers for water and air purification is briefly reviewed.