Simulación de fluidos inmiscibles con el Particle Finite Element Method (PFEM)

Proyecto de investigación realizado a partir de una estancia en el Centro Internacional de Métodos Computacionales en Ingeniería (CIMEC), Argentina, entre febrero y abril del 2007. La simulación numérica de problemas de mezclas mediante el Particle Finite Element Method (PFEM) es el marco de estudio de una futura tesis doctoral. Éste es un método desarrollado conjuntamente por el CIMEC y el Centre Internacional de Mètodos Numèrics en l'Enginyeria (CIMNE-UPC), basado en la resolución de las ecuaciones de Navier-Stokes en formulación Lagrangiana. El mallador ha sido implementado y desarrollado por Dr. Nestor Calvo, investigador del CIMEC. El desarrollo del módulo de cálculo corresponde al trabajo de tesis de la beneficiaria. La correcta interacción entre ambas partes es fundamental para obtener resultados válidos. En esta memoria se explican los principales aspectos del mallador que fueron modificados (criterios de refinamiento geométrico) y los cambios introducidos en el módulo de cálculo (librería PETSc, algoritmo predictor-corrector) durante la estancia en el CIMEC. Por último, se muestran los resultados obtenidos en un problema de dos fluidos inmiscibles con transferencia de calor.

Relaxation methods for solving linear inequality systems: Converging results

The problem of finding a feasible solution to a linear inequality system arises in numerous contexts. In [12] an algorithm, called extended relaxation method, that solves the feasibility problem, has been proposed by the authors. Convergence of the algorithm has been proven. In this paper, we onsider a class of extended relaxation methods depending on a parameter and prove their convergence. Numerical experiments have been provided, as well.

Chebyshev-type quadrature formulas for new weight classes

We give Chebyshev-type quadrature formulas for certain new weight classes. These formulas are of highest possible degree when the number of nodes is a power of 2. We also describe the nodes in a constructive way, which is important for applications. One of our motivations to consider these type of problems is the Faraday cage phenomenon for discrete charges as discussed by J. Korevaar and his colleagues.

Markov chain montecarlo method applied to rounding zeros of compositional data: first approach

As stated in Aitchison (1986), a proper study of relative variation in a compositional data set should be based on logratios, and dealing with logratios excludes dealing with zeros. Nevertheless, it is clear that zero observations might be present in real data sets, either because the corresponding part is completelyabsent –essential zeros– or because it is below detection limit –rounded zeros. Because the second kind of zeros is usually understood as “a trace too small to measure”, it seems reasonable to replace them by a suitable small value, and this has been the traditional approach. As stated, e.g. by Tauber (1999) and byMartín-Fernández, Barceló-Vidal, and Pawlowsky-Glahn (2000), the principal problem in compositional data analysis is related to rounded zeros. One should be careful to use a replacement strategy that does not seriously distort the general structure of the data. In particular, the covariance structure of the involvedparts –and thus the metric properties– should be preserved, as otherwise further analysis on subpopulations could be misleading. Following this point of view, a non-parametric imputation method isintroduced in Martín-Fernández, Barceló-Vidal, and Pawlowsky-Glahn (2000). This method is analyzed in depth by Martín-Fernández, Barceló-Vidal, and Pawlowsky-Glahn (2003) where it is shown that thetheoretical drawbacks of the additive zero replacement method proposed in Aitchison (1986) can be overcome using a new multiplicative approach on the non-zero parts of a composition. The new approachhas reasonable properties from a compositional point of view. In particular, it is “natural” in the sense thatit recovers the “true” composition if replacement values are identical to the missing values, and it is coherent with the basic operations on the simplex. This coherence implies that the covariance structure of subcompositions with no zeros is preserved. As a generalization of the multiplicative replacement, in thesame paper a substitution method for missing values on compositional data sets is introduced

Role of Particle Shape on the Stress Propagation in Granular Packings

We present an experimental and numerical study on the influence that particle aspect ratio has on the mechanical and structural properties of granular packings. For grains with maximal symmetry (squares), the stress propagation in the packing localizes forming chainlike forces analogous to the ones observed for spherical grains. This scenario can be understood in terms of stochastic models of aggregation and random multiplicative processes. As the grains elongate, the stress propagation is strongly affected. The interparticle normal force distribution tends toward a Gaussian, and, correspondingly, the force chains spread leading to a more uniform stress distribution reminiscent of the hydrostatic profiles known for standard liquids

A systematic and feasible method for computing nuclear contributions to electrical properties of polyatomic molecules

An analytic method to evaluate nuclear contributions to electrical properties of polyatomic molecules is presented. Such contributions control changes induced by an electric field on equilibrium geometry (nuclear relaxation contribution) and vibrational motion (vibrational contribution) of a molecular system. Expressions to compute the nuclear contributions have been derived from a power series expansion of the potential energy. These contributions to the electrical properties are given in terms of energy derivatives with respect to normal coordinates, electric field intensity or both. Only one calculation of such derivatives at the field-free equilibrium geometry is required. To show the useful efficiency of the analytical evaluation of electrical properties (the so-called AEEP method), results for calculations on water and pyridine at the SCF/TZ2P and the MP2/TZ2P levels of theory are reported. The results obtained are compared with previous theoretical calculations and with experimental values

Linear response functions for a vibrational configuration interaction state

Linear response functions are implemented for a vibrational configuration interaction state allowing accurate analytical calculations of pure vibrational contributions to dynamical polarizabilities. Sample calculations are presented for the pure vibrational contributions to the polarizabilities of water and formaldehyde. We discuss the convergence of the results with respect to various details of the vibrational wave function description as well as the potential and property surfaces. We also analyze the frequency dependence of the linear response function and the effect of accounting phenomenologically for the finite lifetime of the excited vibrational states. Finally, we compare the analytical response approach to a sum-over-states approach

Estimation of electronic coupling in π -stacked donor-bridge-acceptor systems: correction of the two-state model

Comparison of donor-acceptor electronic couplings calculated within two-state and three-state models suggests that the two-state treatment can provide unreliable estimates of Vda because of neglecting the multistate effects. We show that in most cases accurate values of the electronic coupling in a π stack, where donor and acceptor are separated by a bridging unit, can be obtained as Ṽ da = (E2 - E1) μ12 Rda + (2 E3 - E1 - E2) 2 μ13 μ23 Rda2, where E1, E2, and E3 are adiabatic energies of the ground, charge-transfer, and bridge states, respectively, μij is the transition dipole moments between the states i and j, and Rda is the distance between the planes of donor and acceptor. In this expression based on the generalized Mulliken-Hush approach, the first term corresponds to the coupling derived within a two-state model, whereas the second term is the superexchange correction accounting for the bridge effect. The formula is extended to bridges consisting of several subunits. The influence of the donor-acceptor energy mismatch on the excess charge distribution, adiabatic dipole and transition moments, and electronic couplings is examined. A diagnostic is developed to determine whether the two-state approach can be applied. Based on numerical results, we showed that the superexchange correction considerably improves estimates of the donor-acceptor coupling derived within a two-state approach. In most cases when the two-state scheme fails, the formula gives reliable results which are in good agreement (within 5%) with the data of the three-state generalized Mulliken-Hush model

Nuevo disipador para edificación sismorresistente. 1ª parte: caracterización y modelos de predicción

A new energy dissipator, based on yielding of steel under shear response, has been developed and recently tested. It is H shaped and web stiffened. Yielding moin part is mechanized from one piece of rectangular shoped steel bar. Its conception let obtain thin and well-stiffened web cross sections without welded parts. Main experimentally obtained charecteristics are a yielding point near 0.5 mm of displacement, yielding loads between 14 kN and 20 kN and a dissipated energy, before damage appears in the web, from 10 kJ to 21 kJ. All tested specimens have developed large deformations without web buckling. Whe web degradation appers, flanges and stiffeners keep dissipating an important amount of energy. Proposed numerical models and simple mathematical expressions offer well correlated results when compared to the experimental ones

Nuevo disipador para edificación sismorresistente. 2ª parte: comportamiento de estructures duales de un grado de libertad con disipadores

The behaviour of a new elastoplastic shear link dissipator has been analysed in the first part of this paper. The second part describes experimental and numerical studies for a SDOF non-standard dual system protected with shear dissipators. High and intermediate stiff deal systems with this Device have presented smaller values of the shear base force and the interstory drift when compared to linear and elastic systems response. It has been appreciated that most of introduced energy is dissipated when a low ratio between the main frame stiffness and dissipation system stiffness is hold. It has been also observed that a higher ratio between the dissipator yielding force and the total mass drives to a more reduced structural response. Finally is has been appreciated than the absorbed energy might be predicted using the velocity pseudo-spectra and an effective fundamental period, that has been defined by using the minimum secant stiffness of dual system

Modelització de les propietats òptiques de partícules metàl•liques en matriu dielèctrica

En el marc del projecte "Modelització de les propietats òptiques de partícules metàl•liques en matriu dielèctrica" s'han desenvolupat un conjunt d'eines numèriques que permeten avançar en l'ús de l'espectroscòpia òptica per a l'obtenció d'informació morfològica de materials compostos consistents en partícules metàl•liques en matriu dielèctrica. S'han implementat esquemes numèrics per a calcular les propietats òptiques de materials compostos on les partícules poden presentar una distribució de mides i formes i diferent graus d'ordenament espacial. Les simulacions s'han realitzat a dos nivells: i) amb l’aproximació quasi-estàtica, que permet descriure el comportament d'aquests materials en termes de constants òptiques efectives i ii) amb càlculs electrodinàmics exactes, que han servit per avaluar la validesa de l’aproximació anterior i que han permès d'estudiar la interacció de partícules amb feixos de llum focalitzats o amb polarització no homogènia. A través de l’anàlisi d'aquestes simulacions, s'han desenvolupat models senzills que permeten parametritzar la influència de diferents quantitats físiques en el comportament òptic del material. Aquests models s'han implementat en un programari de càlcul que permeten trobar el valor òptim dels paràmetres físics d'interès mitjançant l'ajust d'espectres òptics. Els models s'han avaluat amb l'anàlisi de dades experimentals subministrades per altres laboratoris.

Numerical algorithm for spectroscopic ellipsometry of thick transparent films

We present a numerical method for spectroscopic ellipsometry of thick transparent films. When an analytical expression for the dispersion of the refractive index (which contains several unknown coefficients) is assumed, the procedure is based on fitting the coefficients at a fixed thickness. Then the thickness is varied within a range (according to its approximate value). The final result given by our method is as follows: The sample thickness is considered to be the one that gives the best fitting. The refractive index is defined by the coefficients obtained for this thickness.

Equidistribution of Fekete Points on the Sphere

Fekete points are the points that maximize a Vandermonde-type determinant that appears in the polynomial Lagrange interpolation formula. They are well suited points for interpolation formulas and numerical integration. We prove the asymptotic equidistribution of Fekete points in the sphere. The way we proceed is by showing their connection to other arrays of points, the so-called Marcinkiewicz-Zygmund arrays and interpolating arrays, that have been studied recently.