Al ionic radius influence on molecular dynamics simulations ofγ-Al2O3

Molecular dynamics (MD) simulations of-Al₂O₃, using a pairwise additive interaction potential of Pauling's type with four different radii for aluminum atoms, were analysed in order to determine the influence of the radius on the modification of coordination numbers of A1 relative to the ideal structure, at two different temperatures of 300 and 1500 K. It is found that the best choice is the radius of penta-coordinated aluminum, reproducing structural and vibrational properties of the compound in excellent agreement with experimentally observed properties.     

ALKYD PAINT WASTE CHARACTERIZATION AND DISTILLATION

In the present study the characterization and distillation of alkyd paint waste have been carried out in order to establish the technical viability of organic solvents recovery and to decide upon the best environmental management for the waste stream from a paint spray-booth application in an automotive component factory. The paint is a black primer based on an alkyd resin with toluene and xylene as solvents, black carbon as pigment, fillers, and other minor components.

The paint, paint wastes, and distillation wastes have been characterized by determination of the physicochemical properties of the solid (solvents content and flash point) and determination of ecotoxicity (EC₅₀), total organic carbon (TOC), and metals concentration of the leachates. The highly volatile matter (HVM) content, determined by the weight loss at 200°C, has been used as a parameter to relate with the hazardous wastes regulations based on the characterization parameters EC₅₀, TOC, and flash point.

Distillation experiments have been performed in a simple batch mode with mixtures of paint waste, water, and additives in order to obtain high efficiencies in the recovery of volatile organic compounds and to obtain a final solid with nonhazardous behavior and good manageability qualities. A fractional factorial design (2^3-1) of experiments was carried out in order to study the influence of the distillation variables: water/paint waste ratio (2/1-3/1 (g/g)), temperature (110°-145°C), alkaline additives (Na(OH),CaO, Ca(OH)₂), and amount of other additives (wt.% of bentonite, cement, and Ca(OH)₂) on the solvent recovery, [% VOCs]_Recovery, on the residual volatile organic compounds, [% VOCs]_{Distillation Waste}, and on the total organic content (TOC) of the waste leachates. The present work shows the quantitative results of the alkyd paint waste distillation process under optimum conditions.     

On the Gröbner basis triangularization of constraint equations in natural coordinates

Efficient dynamic simulation code is essential in many situations (including hardware-in-the-loop and model-predictive control applications), and highly beneficial in others (such as design optimization, sensitivity analysis, parameter identification, and controller tuning tasks). When the number of modeling coordinates n exceeds the degrees-of-freedom of the system f, as is often the case when closed kinematic chains are present, the governing dynamic equations consist of n second-order ordinary differential equations (ODEs) coupled with m=n?f algebraic constraint equations. This set of n+m index-3 differential-algebraic equations can be difficult to solve in an efficient yet accurate manner. Embedding (or generalized coordinate partitioning) can be used to obtain f ODEs (one for each independent acceleration), which are generally more amenable to numerical integration; however, the dependent positions are typically computed from the independent positions at each time step. Newton–Raphson iteration is often used for solving the position-level kinematics, but only provides solutions to within a specified tolerance, and can require several iterations to converge. In this work, Gröbner bases are used to obtain recursively solvable symbolic solutions for the dependent positions, which can then be evaluated to within machine precision using a fixed number of arithmetic operations. Natural coordinates are particularly attractive in this context, since the resulting constraint equations are maximally quadratic polynomials and are, therefore, easily triangularized. The proposed approach is suitable for use in an automated formulation procedure and, as demonstrated by three examples, is capable of generating highly efficient simulation code with minimal additional effort required at the formulation stage.     

Role of cognitive and functional performance in the interactions between elderly people with cognitive decline and an avatar on TV

The complexity of new information technologies (IT) may limit the access of elderly people to the information society, exacerbating what is known as “the digital divide,” as they appear to be too challenging for elderly citizens regardless of the integrity of their cognitive status. This study is an attempt to clarify how some cognitive functions (such as attention or verbal memory) may determine the interaction of cognitively impaired elderly people with technology. Twenty participants ranging from mild cognitive impairment to moderate Alzheimer’s disease were assessed by means of a neuropsychological and functional battery and were asked to follow simple commands from an avatar appearing on a TV by means of a remote control, such as asking the participant to confirm their presence or to respond Yes/No to a proposal to see a TV program. The number of correct answers and command repetitions required for the user to respond were registered. The results show that participants with a better cognitive and functional state in specific tests show a significantly better performance in the TV task. The derived conclusion is that neuropsychological assessment may be used as a useful complementary tool for assistive technology developers in the adaptation of IT to the elderly with different cognitive and functional profiles. Further studies with larger samples are required to determine to what extent cognitive functions can actually predict older users’ interaction with technology.     

Design recommendations for camera-based head-controlled interfaces that replace the mouse for motion-impaired users

This work focuses on camera-based systems that are designed for mouse replacement. Usually, these interfaces are based on computer vision techniques that capture the user’s face or head movements and are specifically designed for users with disabilities. The work identifies and reviews the key factors of these interfaces based on the lessons learnt by the authors’ experience and by a comprehensive analysis of the literature to describe the specific points to consider in their design. These factors are as follows: user features to track, initial user detection (calibration), position mapping, feedback, error recovery, event execution, profiles and ergonomics of the system. The work compiles the solutions offered by different systems to help new designers avoid problems already discussed by the others.     

Synthesis, characterization and crystal structure of a novel thiocyanate–ruthenium(II) complex

The cis-[Ru(dppb)(Me-bipy)(NCS)₂], dppb = 1,4-bis (diphenylphosphino)butane, Me-bipy = 4,4′-dimethyl-2,2′-bipyridine, and NCS = thiocyanate, was synthesized and characterized by spectroscopic and electrochemical techniques and its structure was determined by crystal X-ray analysis. The crystal structure reveals that the coordination geometry around the Ru(II) center is distorted octahedron where two molecules of thiocyanate are bonded to the ruthenium through nitrogen atom in cis orientation. The half-wave formal potential value E_1/2 = 0.8 V (versus Ag/AgCl) observed is considerable higher than that for the cis-[RuCl₂(dppb)(Me-bipy)] complex, E_1/2 = 0.6 V (versus Ag/AgCl), well illustrating the strong π-acceptor effect the NCS ligand toward the backbonding interaction with the Ru(II) metal center. The MLCT absorption bands of the thiocyanate complex present a higher molar absorptivity (about 12%) compared with the cis-[RuCl₂(dppb)(Me-bipy)] complex, in the same experimental conditions. These properties make the complex potentially promising for the photosensitization process.     

Study of operating variables in the transformation of aqueous ethanol into hydrocarbons on an HZSM‐5 zeolite

With the aim of determining the possibilities of directly upgrading the liquid obtained from carbohydrate fermentation, the effect of operating conditions (temperature, space time, water content in the feed) has been studied in the catalytic transformation of aqueous ethanol into hydrocarbons on an HZSM‐5 zeolite in an isothermal fixed bed reactor. Special attention has been paid to the effect of water content on the yield, product distribution and catalyst deactivation. Although deactivation by coke decreases as the water content is increased, this content must be limited at 450 °C and higher temperatures in order to avoid irreversible deactivation of the catalyst by dealumination. © 2002 Society of Chemical Industry     

Mechanistic peculiarities of the N2O reduction by CH4 over Fe-silicalite

Transient isotopic studies in the temporal analysis of products (TAP) reactor evidenced the importance of the lifetime of oxygen species generated upon N₂O decomposition on extraframework iron sites of Fe-silicalite for methane oxidation at 723 K. Fe-silicalite effectively activates CH₄ when N₂O and CH₄ are pulsed together in the reactor. However, these oxygen species gradually become inactive for methane oxidation as the time delay between the N₂O and CH₄ pulses is increased from 0 to 2 s.     

Prospects of N2O emission regulations in the European fertilizer industry

European authorities consider that N₂O emissions from nitric acid plants can be reduced to a large extent at a relatively low cost. Two regulation approaches can have major implications for the fertilizer industry in Europe. The EU integrated pollution prevention and control (IPPC) directive will be effective from October 2007 for existing plants. In this, emission permits will be based on best available techniques (BAT). Additionally, the EU commission will shortly consider whether the emission trading directive should be applicable to cover other greenhouse gases besides CO₂. This paper discusses advantages and drawbacks of these approaches, with emphasis on how emission trading with N₂O can be turned into a win–win situation both for European governments and for the fertilizer industry.     

Efficiently finding the optimum number of clusters in a dataset with a new hybrid differential evolution algorithm: DELA

Clustering algorithms, a fundamental base for data mining procedures and learning techniques, suffer from the lack of efficient methods for determining the optimal number of clusters to be found in an arbitrary dataset. The few methods existing in the literature always use some sort of evolutionary algorithm having a cluster validation index as its objective function. In this article, a new evolutionary algorithm, based on a hybrid model of global and local heuristic search, is proposed for the same task, and some experimentation is done with different datasets and indexes. Due to its design, independent of any clustering procedure, it is applicable to virtually any clustering method like the widely used \(k\)-means algorithm. Moreover, the use of non-parametric statistical tests over the experimental results, clearly show the proposed algorithm to be more efficient than other evolutionary algorithms currently used for the same task.