Modelization of surface diffusion of a molecular dimer

A simple model for a dimer molecular diffusion on a crystalline surface, as a function of temperature, is presented. The dimer is formed by two particles coupled by a quadratic potential. The dimer diffusion is modeled by an overdamped Langevin equation in the presence of a two-dimensional periodic potential. Numerical simulation¿s results exhibit some dynamical properties observed, for example, in Si2 diffusion on a silicon [100] surface. They can be used to predict the value of the effective friction parameter. Comparison between our model and experimental measurements is presented.

Validation of tissue modelization and classification techniques in T1-weighted MR brain images

We propose a deep study on tissue modelization andclassification Techniques on T1-weighted MR images. Threeapproaches have been taken into account to perform thisvalidation study. Two of them are based on FiniteGaussian Mixture (FGM) model. The first one consists onlyin pure gaussian distributions (FGM-EM). The second oneuses a different model for partial volume (PV) (FGM-GA).The third one is based on a Hidden Markov Random Field(HMRF) model. All methods have been tested on a DigitalBrain Phantom image considered as the ground truth. Noiseand intensity non-uniformities have been added tosimulate real image conditions. Also the effect of ananisotropic filter is considered. Results demonstratethat methods relying in both intensity and spatialinformation are in general more robust to noise andinhomogeneities. However, in some cases there is nosignificant differences between all presented methods.

Comparison and validation of tissue modelization and statistical classification methods in T1-weighted MR brain images.

This paper presents a validation study on statistical nonsupervised brain tissue classification techniques in magnetic resonance (MR) images. Several image models assuming different hypotheses regarding the intensity distribution model, the spatial model and the number of classes are assessed. The methods are tested on simulated data for which the classification ground truth is known. Different noise and intensity nonuniformities are added to simulate real imaging conditions. No enhancement of the image quality is considered either before or during the classification process. This way, the accuracy of the methods and their robustness against image artifacts are tested. Classification is also performed on real data where a quantitative validation compares the methods' results with an estimated ground truth from manual segmentations by experts. Validity of the various classification methods in the labeling of the image as well as in the tissue volume is estimated with different local and global measures. Results demonstrate that methods relying on both intensity and spatial information are more robust to noise and field inhomogeneities. We also demonstrate that partial volume is not perfectly modeled, even though methods that account for mixture classes outperform methods that only consider pure Gaussian classes. Finally, we show that simulated data results can also be extended to real data.

Modelization of low cycle fatigue damage in frames

Damage models based on the Continuum Damage Mechanics (CDM) include explicitly the coupling between damage and mechanical behavior and, therefore, are consistent with the definition of damage as a phenomenon with mechanical consequences. However, this kind of models is characterized by their complexity. Using the concept of lumped models, possible simplifications of the coupled models have been proposed in the literature to adapt them to the study of beams and frames. On the other hand, in most of these coupled models damage is associated only with the damage energy release rate which is shown to be the elastic strain energy. According to this, damage is a function of the maximum amplitude of cyclic deformation but does not depend on the number of cycles. Therefore, low cycle effects are not taking into account. From the simplified model proposed by Flórez-López, it is the purpose of this paper to present a formulation that allows to take into account the degradation produced not only by the peak values but also by the cumulative effects such as the low cycle fatigue. For it, the classical damage dissipative potential based on the concept of damage energy release rate is modified using a fatigue function in order to include cumulative effects. The fatigue function is determined through parameters such as the cumulative rotation and the total rotation and the number of cycles to failure. Those parameters can be measured or identified physically through the haracteristics of the RC. So the main advantage of the proposed model is the possibility of simulating the low cycle fatigue behavior without introducing parameters with no suitable physical meaning. The good performance of the proposed model is shown through a comparison between numerical and test results under cycling loading.

Modelization of an experimental solar test box equipped with a water-flow based window

A study on a water- ow window installed in a test box is presented. This window is composed of two glass panes separated by a chamber through water ows. The ow of water comes from an isolated tank which contains heat water. In order to fully evaluate the water- ow window performance for different room and window sizes, locations and weather conditions, a mathematical model of the whole box is needed. The proposed model, in which conduction heat transfer mechanism is the only considered, is one dimensional and unsteady based upon test box energy balance. The effect of the heat water tank, which feeds the water- ow window, is included in the model by means of a time delay in the source term. Although some previous work about moving uid chamber has been developed, air was used as heat transfer uid and no uid storage was considered. Finally a comparison between the numerical solution and the obtained experimental data is done.

The greener grass: da autorrepresentação em Alanis Morissette

Tese de Doutoramento em Ciências da Literatura - Especialidade em Teoria da Literatura

Obtenció de nous anàlegs amb activitat brassinoesteroide mitjançant modelització molecular i síntesi

Els brassinoesteroides són productes naturals que actuen com a potents reguladors del creixement vegetal. Presenten aplicacions prometedores en l’agricultura degut a que, aplicats exògenament, augmenten la qualitat i la quantitat de les collites. Ara bé, el seu ús s’ha vist restringit degut a la seva costosa obtenció. Aquest fet ha motivat la recerca de nous compostos actius més assequibles. En aquest projecte es planteja el disseny i obtenció de nous anàlegs seguint diferents estratègies que impliquen tant l’ús de mètodes de modelització molecular com de síntesi orgànica. La primera d’aquestes estratègies consisteix en buscar compostos actius en bases de dades de compostos comercials a través de processos de Virtual Screening desenvolupats amb mètodes computacionals basats en Camps d’Interacció Molecular. Així, es van establir i interpretar models de Relacions Quantitatives Estructura-Activitat (QSAR) emprant descriptors independents de l’alineament (GRIND) i, amb col•laboració amb la Universitat de Perugia, aquest criteri de cerca es va ampliar amb l’aplicació de descriptors FLAP de nova generació. Una altra estratègia es va basar en intentar substituir l’esquelet esteroide dels brassinoesteroides per una estructura equivalent, fixant com a cadena lateral el grup (R)-hexahidromandelil. S’han aplicat dos criteris: mètodes computacionals basats en models QSAR establerts amb descriptors GRIND i també en la metodologia SHOP (scaffold hopping), i, per altra banda, anàlegs proposats racionalment a partir d’un estudi efectuat sobre disruptors endocrins no esteroïdals. Sobre les estructures trobades s’hi va unir la cadena lateral comercial esmentada per via sintètica, en la qual s’ha hagut de fer un èmfasi especial en grups protectors. En total, 49 estructures es proposen per a ser obtingudes sintèticament. També s’ha treballat en l’obtenció un agonista derivat de l’hipotètic antagonista KM-01. Totes les molècules candidates, ja siguin comercials o obtingudes sintèticament, estant sent avaluades en el test d’inclinació de la làmina d’arròs (RLIT).

Cysteine-rich Domain 1 of CD40 Mediates Receptor Self-assembly.

The activation of CD40 on B cells, macrophages, and dendritic cells by its ligand CD154 (CD40L) is essential for the development of humoral and cellular immune responses. CD40L and other TNF superfamily ligands are noncovalent homotrimers, but the form under which CD40 exists in the absence of ligand remains to be elucidated. Here, we show that both cell surface-expressed and soluble CD40 self-assemble, most probably as noncovalent dimers. The cysteine-rich domain 1 (CRD1) of CD40 participated to dimerization and was also required for efficient receptor expression. Modelization of a CD40 dimer allowed the identification of lysine 29 in CRD1, whose mutation decreased CD40 self-interaction without affecting expression or response to ligand. When expressed alone, recombinant CD40-CRD1 bound CD40 with a KD of 0.6 μm. This molecule triggered expression of maturation markers on human dendritic cells and potentiated CD40L activity. These results suggest that CD40 self-assembly modulates signaling, possibly by maintaining the receptor in a quiescent state.

Método alternativo a la modelización gráfica en el cálculo del espacio necesario para crear zonas lineales de aparcamiento en vías urbanas

Aquest mètode permet calcular numèricament l¿espai necessari per crear zones lineals d¿aparcament d¿ n places sense haver de recórrer a la modelització gràfica. Està dissenyat especialment per trobar amb facilitat les característiques òptimes de zones d¿aparcament en vies amb limitacions d¿espai. Aquest estudi és una anàlisi trigonomètrica d¿una àrea d¿aparcament tenint en compte el comportament d¿un vehicle estàndard en la maniobra d¿estacionament.

Mètode alternatiu a la modelització gràfica en el càlcul de l'espai necessari per crear zones lineals d'aparcament en vies urbanes

Aquest mètode permet calcular numèricament l'espai necessari per crear zones lineals d'aparcament d' n places sense haver de recórrer a la modelització gràfica. Està dissenyat especialment per trobar amb facilitat les característiques òptimes de zones d'aparcament en vies amb limitacions d'espai. Aquest estudi és una anàlisi trigonomètrica d'una àrea d'aparcament tenint en compte el comportament d'un vehicle estàndard en la maniobra d'estacionament.

Cost stickiness revisited: Empirical aplication for farms

This article reviews previous research regarding cost stickiness and performs an empirical analysis applied to a sample of farms. It recognizes that modelization of cost stickiness is a particular case of representation of cost variations as a function of output variations. It also discusses methodological issues and analyses cost stickiness for all registered farm costs and opportunity costs of family work. Costs exhibit a considerable level of rigidity. Even for variable costs, a decrease in activity involves a lower decrease in costs than the amounts involved when activity increases. While registered indirect costs slightly decrease when activity decreases, opportunity costs always increase. The study provides empirical evidence that cost stickiness is significantly reduced with better management decision practices.

Cost stickiness revisited: Empirical aplication for farms

This article reviews previous research regarding cost stickiness and performs an empirical analysis applied to a sample of farms. It recognizes that modelization of cost stickiness is a particular case of representation of cost variations as a function of output variations. It also discusses methodological issues and analyses cost stickiness for all registered farm costs and opportunity costs of family work. Costs exhibit a considerable level of rigidity. Even for variable costs, a decrease in activity involves a lower decrease in costs than the amounts involved when activity increases. While registered indirect costs slightly decrease when activity decreases, opportunity costs always increase. The study provides empirical evidence that cost stickiness is significantly reduced with better management decision practices.

Reaction-diffusion fronts under stochastic advection

We study front propagation in stirred media using a simplified modelization of the turbulent flow. Computer simulations reveal the existence of the two limiting propagation modes observed in recent experiments with liquid phase isothermal reactions. These two modes respectively correspond to a wrinkled although sharp propagating interface and to a broadened one. Specific laws relative to the enhancement of the front velocity in each regime are confirmed by our simulations.

Reaction-diffusion fronts under stochastic advection

We study front propagation in stirred media using a simplified modelization of the turbulent flow. Computer simulations reveal the existence of the two limiting propagation modes observed in recent experiments with liquid phase isothermal reactions. These two modes respectively correspond to a wrinkled although sharp propagating interface and to a broadened one. Specific laws relative to the enhancement of the front velocity in each regime are confirmed by our simulations.