Biomedical subjects

Francesc Giralt

Publications and source records attributed to Francesc Giralt.

6 recordsLinked to original sources

PubMed2006

Bifurcation analysis of multiple steady flow patterns for Rayleigh-Bénard convection in a cubical cavity at Pr = 130.

The bifurcation diagram of steady convective flow patterns inside a cubical cavity with adiabatic lateral walls heated from below and filled with silicone oil (Pr = 130) was determined for values of the Rayleigh number (Ra) up to 1.5 x 10(5). A continuation procedure based on the Galerkin spectral method was used to determine the steady convective solutions as a function of Ra. Bifurcations leading to either new steady or time-dependent solutions were identified and new steady solution branches were also continued. A total of fifteen steady solutions were tracked and the stability analysis predicted that six flow patterns were stable and that two, three, or even four of these patterns coexisted over certain ranges of Ra in the studied domain. Predicted flow patterns and transitions are in agreement with flow visualizations previously reported in the literature. The variation of the Nusselt number (Nu) as a function of Pr was investigated for three of the stable flow patterns identified: a x or y roll, a diagonal oriented roll and a pattern formed by four connected half rolls. It was found that whereas the Nusselt changes within the region 0.71 < or = Pr < or = 10 it tends to an asymptotic value with increasing Pr.

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PubMed2002

Dynamical properties of model communication networks.

We study the dynamical properties of a collection of models for communication processes, characterized by a single parameter xi representing the relation between information load of the nodes and its ability to deliver this information. The critical transition to congestion reported so far occurs only for xi=1. This case is well analyzed for different network topologies. We focus on the properties of the order parameter, the susceptibility, and the time correlations when approaching the critical point. For xi<1, no transition to congestion is observed but it remains a crossover from a low-density to a high-density state. For xi>1, the transition to congestion is discontinuous and congestion nuclei arise.

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PubMed2001

Protein Adsorption onto Zirconia Modified with Terminally Grafted Polyvinylpyrrolidone.

The potential effectiveness of poly(vinyl pyrrolidone) (PVP) as a zirconia surface modifier for protein adsorption reduction was investigated using lysozyme (LYS). The relatively small size of LYS (45 x 30 x 30 Å) allowed for testing the adequacy of the graft polymerization method for producing a dense surface chain coverage to exclude LYS from direct interaction with the zirconia surface. The study demonstrated that a PVP brush layer is capable of reducing lysozyme adsorption. Overall, the maximum adsorption capacity decreased (by up to about 76%) due to surface modification with increasing polymer/silane surface coverage ratio (mol/mol). Adsorption reduction, due to protein exclusion from the surface by the tethered polymer layer, increased significantly when the distance between surface chains was less than the large axis of LYS (i.e., 45 Å). The present results are encouraging and suggest further consideration of polymer-modified ceramic surfaces for reducing fouling of ceramic membranes during protein ultrafiltration and producing ceramic biocompatible surfaces for biomedical applications. Copyright 2001 Academic Press.

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PubMedDate not supplied

Fuzzy ARTMAP and back-propagation neural networks based quantitative structure-property relationships (QSPRs) for octanol-water partition coefficient of organic compounds.

Quantitative structure-property relationships (QSPRs) for estimating the logarithm octanol/water partition coefficients, logK(ow), at 25 degrees C were developed based on fuzzy ARTMAP and back-propagation neural networks using a heterogeneous set of 442 organic compounds. The set of molecular descriptors were derived from molecular connectivity indices and quantum chemical descriptors calculated from PM3 semiempirical MO-theory. Quantum chemical input descriptors include average polarizability, dipole moments, exchange energy, total electrostatic interaction energy, total two-center energy, and ionization potential. The fuzzy ARTMAP/QSPR performed, for a logK(ow) range of -1.6 to 7.9, with average absolute errors of 0.03 and 0.14 logK(ow) for the overall data and test sets, respectively. The optimal 12-11-1 back-propagation/QSPR model, for the same range of logK(ow), exhibited larger average absolute errors of 0.23 and 0.27 logK(ow) for the test and validation data sets, respectively, over the same range of logK(ow) values. The present results with the fuzzy ARTMAP-based QSPR are encouraging and suggest that high performance logK(ow) QSPR that encompasses a wider range of chemical groups could be developed, following the present approach, by training with a larger heterogeneous data set.

Fuzzy Logic↗

PubMedDate not supplied

An integrated SOM-fuzzy ARTMAP neural system for the evaluation of toxicity.

Self-organized maps (SOM) have been applied to analyze the similarities of chemical compounds and to select from a given pool of descriptors the smallest and more relevant subset needed to build robust QSAR models based on fuzzy ARTMAP. First, the category maps for each molecular descriptor and for the target activity variable were created with SOM and then classified on the basis of topology and nonlinear distribution. The best subset of descriptors was obtained by choosing from each cluster the index with the highest correlation with the target variable and then in order of decreasing correlation. This process was terminated when a dissimilarity measure increased, indicating that the inclusion of more molecular indices would not add supplementary information. The optimal subset of descriptors was used as input to a fuzzy ARTMAP architecture modified to effect predictive capabilities. The performance of the integrated SOM-fuzzy ARTMAP approach was evaluated with the prediction of the acute toxicity LC50 of a homogeneous set of 69 benzene derivatives in the fathead minnow and the oral rat toxicity LD50 of a heterogeneous set of 155 organic compounds. The proposed methodology minimized the problem of misclassification of similar compounds and significantly enhanced the predictive capabilities of a properly trained fuzzy ARTMAP network.

Fuzzy Logic↗

PubMedDate not supplied

A fuzzy ARTMAP-based quantitative structure-property relationship (QSPR) for the Henry's law constant of organic compounds.

Quantitative structure-property relationships (QSPRs) for estimating a dimensionless Henry's Law constant of organic compounds at 25 degrees C were developed based on a fuzzy ARTMAP and back-propagation neural networks using a heterogeneous set of 495 organic compounds. A set of molecular descriptors developed from PM3 semiempirical MO-theory and topological descriptors (second-order molecular connectivity index) were used as input parameters to the neural networks. Quantum chemical input descriptors included average molecular polarizability, dipole moments (total point charge, total hybridization, and total sum), ionization potential, and heat of formation. The fuzzy ARTMAP/QSPR correlated Henry's Law constant for -6.72 </= logH </= 2.87 with average absolute errors of 0.03 and 0.13 logH units for the overall data and the test set, respectively. The optimal 7-17-1 back-propagation/QSPR model was less accurate and exhibited larger average absolute errors of 0.28 and 0.27 logH units for the validation (recall) and test sets, respectively. The fuzzy ARTMAP-based QSPR was superior to the back-propagation and multiple linear regression/QSPR models for Henry's Law constant of organic compounds.

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