Fisher information and kinetic energy functionals: A dequantization approach

We strengthen the connection between information theory and quantum-mechanical systems using a recently developed dequantization procedure whereby quantum fluctuations latent in the quantum momentum are suppressed. The dequantization procedure results in a decomposition of the quantum kinetic energy as the sum of a classical term and a purely quantum term. The purely quantum term, which results from the quantum fluctuations, is essentially identical to the Fisher information. The classical term is complementary to the Fisher information and, in this sense, it plays a role analogous to that of the Shannon entropy. We demonstrate the kinetic energy decomposition for both stationary and nonstationary states and employ it to shed light on the nature of kinetic energy functionals.     

A multiresolution space‐time adaptive scheme for the bidomain model in electrocardiology

The bidomain model of electrical activity of myocardial tissue consists of a possibly degenerate parabolic PDE coupled with an elliptic PDE for the transmembrane and extracellular potentials, respectively. This system of two scalar PDEs is supplemented by a time‐dependent ODE modeling the evolution of the gating variable. In the simpler subcase of the monodomain model, the elliptic PDE reduces to an algebraic equation. Since typical solutions of the bidomain and monodomain models exhibit wavefronts with steep gradients, we propose a finite volume scheme enriched by a fully adaptive multiresolution method, whose basic purpose is to concentrate computational effort on zones of strong variation of the solution. Time adaptivity is achieved by two alternative devices, namely locally varying time stepping and a Runge‐Kutta‐Fehlberg‐type adaptive time integration. A series of numerical examples demonstrates that these methods are efficient and sufficiently accurate to simulate the electrical activity in myocardial tissue with affordable effort. In addition, the optimal choice of the threshold for discarding nonsignificant information in the multiresolution representation of the solution is addressed, and the numerical efficiency and accuracy of the method is measured in terms of CPU time speed‐up, memory compression, and errors in different norms. © 2009 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq, 2010     

Connectedness and compactness on standard sets

We present a nonstandard characterization of connected compact sets (© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Hybrid multi-objective Bayesian estimation of distribution algorithm: a comparative analysis for the multi-objective knapsack problem

Nowadays, a number of metaheuristics have been developed for efficiently solving multi-objective optimization problems. Estimation of distribution algorithms are a special class of metaheuristic that intensively apply probabilistic modeling and, as well as local search methods, are widely used to make the search more efficient. In this paper, we apply a Hybrid Multi-objective Bayesian Estimation of Distribution Algorithm (HMOBEDA) in multi and many objective scenarios by modeling the joint probability of decision variables, objectives, and the configuration parameters of an embedded local search (LS). We analyze the benefits of the online configuration of LS parameters by comparing the proposed approach with LS off-line versions using instances of the multi-objective knapsack problem with two to five and eight objectives. HMOBEDA is also compared with five advanced evolutionary methods using the same instances. Results show that HMOBEDA outperforms the other approaches including those with off-line configuration. HMOBEDA not only provides the best value for hypervolume indicator and IGD metric in most of the cases, but it also computes a very diverse solutions set close to the estimated Pareto front.     

DFT study of the full catalytic cycle for the propene hydroformylation catalyzed by a heterobimetallic HPt(SnCl3)(PH3)2 model catalyst

DFT calculations were carried out to study the full catalytic cycle for the hydroformylation of propene, catalyzed by the heterobimetallic model catalyst trans‐Pt(H)(PH₃)₂(SnCl₃). Before the study of the full catalytic cycle, the performance of six pure GGA, one GGA with inclusion of dispersion corrections, four hybrid‐GGA, and three meta‐GGA exchange correlation functional to describe a model reaction promoted by Pt‐Sn catalyst were assessed. It is shown that the BP86 and GPW91 functionals, using extended basis set, provides reliable energetic results when compared with the CCSD(T) calculations. All intermediates and transition states along the elementary steps of the entire catalytic cycle were located and the energies involved in the catalytic cycle calculated using BP86 functional. The solvent effects along the entire catalytic cycle were evaluated using the polarizable continuum model. In contrast with the rhodium catalysts, the regioselectivity of the hydroformylation is set at the carbonylation step. The hydrogenolysis is the rate determining step of the entire cycle, with the activation energy of ～21 kcal mol^?1 in agreement with the experimental value of ～25 kcal mol^?1. The trans effect of the SnCl ligand seems to be pronounced only in the first step of the catalytic cycle, facilitating the insertion of the olefin into the Pt? H bond trans to it. The analysis of the stationary points obtained along each elementary step of the catalytic cycle is carried out separately and discussed. The BP86/cc‐pVTZ/SBKJC results shows that the pathway leading to the linear aldehyde is preferred, being in agreement with the experimental findings. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010     

A secretome-based methodology may provide a better characterization of the virulence of Listeria monocytogenes: preliminary results

Four strains of Listeria monocytogenes with different levels of virulence were studied. Two strains were consistently evaluated as virulent (strain 3077) and of low virulence (strain 3993), whereas the other two strains (3006 and 3049) originated conflicting results in what the evaluation tests were concerned: both were shown to exhibit low virulence when evaluated by in vitro assays, but virulent when the analyses were performed under in vivo conditions.To clarify the virulence potential of the selected strains, a proteomic approach was used after incubating L. monocytogenes cultures under conditions favoring the expression of virulence factors (minimal medium, at 37 °C). Bacterial proteins present in the liquid culture media were precipitated from late exponential phase cultures, fractionated by SDS-PAGE and identified by MALDI-TOF-MS.Three virulence factors differentially expressed were detected: protein p60, listeriolysin O (LLO) and internalin C (InlC). Clustering analysis of the four L. monocytogenes strains based on their secretome profiles allowed their categorization in two groups: the virulent group, composed by strains 3077 and 3049, and the low virulence group, containing strains 3993 and 3006. The results presented in this work suggest that the virulent potential of a particular L. monocytogenes strain may be predicted from the levels of both listeriolysin O (LLO) and internalin C (InlC) present in its secretome when the bacterium is grown under conditions favoring the expression of virulence factors. Following validation of this proposal through the analysis of a large array of strains, this methodology exhibits a great potential to be developed into an accurate and rapid method to characterize L. monocytogenes strain virulence.     

Production of color centers in PMMA by ultrashort laser pulses

We report here the creation of color centers in commercial, transparent PMMA samples by ultrashort pulses from a Ti:Sapphire laser emitting at 800 nm, with spatial control. Although the 800 nm photon energy is not sufficient to ionize the polymer, the centers are created following a multiphotonic absorption that causes the ionization. We propose that the free electrons quivering motion on the pulse electric field displaces atoms from its equilibrium positions, creating free radicals and double bonds that coalesce into color centers. The absorption and emission spectra of the centers were measured, but a dose-like curve could not be built due to the presence of damages created along with the centers that scatter the excitation and emission lights due to the commercial sample's poor optical quality.     

Morphological and optical properties of silicon thin films by PLD

Silicon thin films have been prepared on sapphire substrates by pulsed laser deposition (PLD) technique. The films were deposited in vacuum from a silicon target at a base pressure of 10⁻⁶ mbar in the temperature range from 400 to 800 °C. A Q-switched Nd:YAG laser (1064 nm, 5 ns duration, 10 Hz) at a constant energy density of 2 J × cm⁻² has been used. The influence of the substrate temperature on the structural, morphological and optical properties of the Si thin films was investigated.Spectral ellipsometry and atomic force microscopy (AFM) were used to study the thickness and the surface roughness of the deposited films. Surface roughness values measured by AFM and ellipsometry show the same tendency of increasing roughness with increased deposition temperature.     

Closure,Defeasibility and Conclusive Reasons

It is argued, on the basis of new counterexamples, that neither knowledge nor epistemic justification (or “epistemic rationality”) can reasonably be thought to be closed under logical implication. The argument includes an attempt to reconcile the fundamental intuitions of the opposing parties in the debate.