Subjective Evaluation of Discomfort in Sitting Positions

We study the modelling of the subjective sensation of discomfort for subjects seated during a long time, in terms of local discomforts. The methodology uses fuzzy measures and integrals in a multicriteria decision making process, which enables the modelling of complex interaction between variables. Results of the experiment are detailed, giving models with respect to different kinds of discomfort, and to different macro-zones of the body.     

Two-photon absorption dependence on the temperature for azoaromatic compounds: effect of molecular conformation

This work reports on the effect of temperature on the two-photon absorption cross section of azoaromatic chromophores. A linear decrease in the two-photon absorption cross section with the temperature was observed for several azochromophores. This process was characterized by introducing a two-photon absorption thermal coefficient (ddelta/dT), whose typical values are approximately 2GM/degrees C for all the azochromophores studied here. Such an effect was attributed to thermal induced molecular conformation changes, described by the sum-over-states model and semiempirical calculations, which affect the molecular dipole moments. The characterization of the phenomenon reported here for other nonlinear materials can help in the design of specific applications using two-photon absorption.     

Volatile Compounds of Lemon and Grapefruit IntegroPectin

An HS-SPME GC-MS analysis of the volatile compounds adsorbed at the outer surface of lemon and grapefruit pectins obtained via the hydrodynamic cavitation of industrial waste streams of lemon and grapefruit peels in water suggests important new findings en route to understanding the powerful and broad biological activity of these new pectic materials. In agreement with the ultralow degree of esterification of these pectins, the high amount of highly bioactive α-terpineol and terpinen-4-ol points to limonene (and linalool) decomposition catalyzed by residual citric acid in the citrus waste peel residue of the juice industrial production.     

Liquid mixtures of xenon with fluorinated species: xenon + sulfur hexafluoride

The vapor-liquid equilibrium of binary mixtures of xenon + SF6 has been measured at nine temperatures from 235.34 to 295.79 K and pressures up to 6.5 MPa. The mixture critical line is found to be continuous between the critical points of the pure components, and hence, the system can be classified as type I phase behavior in the scheme of van Konynenburg and Scott. The excess Gibbs free energies have been calculated, and the experimental results have been interpreted using the statistical associating fluid theory for potentials of variable range (SAFT-VR). Additionally, the SAFT-VR equation has been used to model other systems involving SF6 and alkanes, illustrating the predictability of the approach and further demonstrating the transferability of parameters between binary mixtures involving alkanes and xenon.     

A New Hybrid Evolutionary Multiobjective Algorithm Guided by Descent Directions

Hybridization of local search based algorithms with evolutionary algorithms is still an under-explored research area in multiobjective optimization. In this paper, we propose a new multiobjective algorithm based on a local search method. The main idea is to generate new non-dominated solutions by adding a linear combination of descent directions of the objective functions to a parent solution. Additionally, a strategy based on subpopulations is implemented to avoid the direct computation of descent directions for the entire population. The evaluation of the proposed algorithm is performed on a set of benchmark test problems allowing a comparison with the most representative state-of-the-art multiobjective algorithms. The results show that the proposed approach is highly competitive in terms of the quality of non-dominated solutions and robustness.     

Dimension reduction in multiobjective optimization

In multiobjective optimization there is often the problem of the existence of a large number of objectives. For more than two objectives there is a difficulty with the representation and visualization of the solutions in the objective space. Therefore, it is not clear for the decision maker the trade-off between the different alternative solutions. Thus, this creates enormous difficulties when choosing a solution from the Pareto-optimal set and constitutes a central question in the process of decision making. Based on statistical methods as Principle Component Analysis and Cluster Analysis, the problem of reduction of the number of objectives is addressed. Several test examples with different number of objectives have been studied in order to evaluate the process of decision making through these methods. Preliminary results indicate that this statistical approach can be a valuable tool on decision making in multiobjective optimization. (© 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)     

High-field transport in semiconductor superlattices for interacting Wannier–Stark levels

We developed a microscopic theory of electron transport in superlattices within the Wannier–Stark approach by including the interaction associated with Zener tunneling between the energy levels pertaining to adjacent quantum wells. By using a Monte Carlo technique we have simulated the hopping motion associated with absorption and emission of polar optical phonons and determined the main transport parameters for the case of a GaAs/GaAlAs structure at room temperature. Interaction between the levels is found to be responsible for a systematic increase of the level energy with respect to the bottom of the quantum well at electric fields above about 20 kV/cm. When compared with the non-interacting case, at the highest fields the average carrier energy evidences a consistent increase, which leads to a significant softening of the negative slope of both the drift velocity and diffusivity versus electric field behavior.     

Analysis of a multistate control problem related to food technology

This paper is concerned with an optimal control problem related to the determination of an optimal profile for the steam temperature into the autoclave along the processing of canned foods. The problem studies a system coupling the evolution Navier-Stokes equations with the heat transfer equation by natural convection (the so-called Boussinesq equations), and with the microorganisms removal equation. The essential difficulties in the study of this multistate control problem arise from the lack of uniqueness for the solution of the state system. Here we obtain—after a careful analysis of the problem mathematical formulation—the uniqueness of part of the state, and the existence of optimal solutions.     

Substituent effects in the Baeyer–Villiger reaction of acetophenones: a theoretical study

This paper reports the first complete theoretical study of substituent effects on the mechanism of the Baeyer– Villiger (BV) reaction in non‐polar solvents taking into account the lowest‐energy mechanism that has been proposed for this rearrangement which is non‐ionic and fully concerted. The BV reaction of p‐substituted acetophenones, p‐XC₆H₄COCH₃ (X = NO₂, CN, H, CH₃, OCH₃), with performic (PFA) and trifluoroperacetic (TFPAA) acids, catalyzed by formic (FA) and trifluoroacetic (TFAA) acids, respectively, using the MPWB1K functional and the 6‐311G(d,p) and 6‐311++G(d,p) basis sets, are studied. Solvent effects are taken into account by means of the PCM continuum model using dichloromethane as solvent. Electron‐donating substituents on the aryl group have a relatively small activation effect on the first step, but a pronounced activation effect on the second to the point of being able to change the rate‐determining step (RDS) of the reaction, as observed in the case of p‐methoxyacetophenone with TFPAA acids. After analyzing the changes in Gibbs free energy of activation, geometrical parameters, and charge distributions of the transition states (TSs), explanations are provided for the two distinct effects that substituents on the ketone have on the kinetics of the addition and migration steps of the BV oxidation. The effect of the acid/peracid pair used is also discussed. Copyright © 2008 John Wiley & Sons, Ltd.