Modelización constitutiva y computacional del daño y la fractura de materiales compuestos

En el trabajo se definen modelos constitutivos que permiten reproducir el proceso de fallo de estructuras de materiales compuestos en distintas escalas bajo cargas estáticas. Se define un modelo constitutivo para determinar la respuesta de estructuras de materiales compuestos mediante la teoría de laminados. El modelo es validado mediante un programa de ensayos experimentales con probetas con un agujero central geométricamente similares. Se muestra la capacidad del modelo de detectar el efecto tamaño. Se define un modelo constitutivo para materiales transversalmente isótropos bajo estados tridimensionales de tensión. El modelo se valida analizando numéricamente el proceso de agrietamiento de la matriz. Finalmente se desarrolla un modelo analítico para determinar el agrietamiento de la matriz y la delaminación entre las capas.

Simple finite field method for calculation of static and dynamic vibrational hyperpolarizabilities: curvature contributions

In the static field limit, the vibrational hyperpolarizability consists of two contributions due to: (1) the shift in the equilibrium geometry (known as nuclear relaxation), and (2) the change in the shape of the potential energy surface (known as curvature). Simple finite field methods have previously been developed for evaluating these static field contributions and also for determining the effect of nuclear relaxation on dynamic vibrational hyperpolarizabilities in the infinite frequency approximation. In this paper the finite field approach is extended to include, within the infinite frequency approximation, the effect of curvature on the major dynamic nonlinear optical processes

Simple finite field nuclear relaxation method for calculating vibrational contribution to degenerate four-wave mixing

A simple extended finite field nuclear relaxation procedure for calculating vibrational contributions to degenerate four-wave mixing (also known as the intensity-dependent refractive index) is presented. As a by-product one also obtains the static vibrationally averaged linear polarizability, as well as the first and second hyperpolarizability. The methodology is validated by illustrative calculations on the water molecule. Further possible extensions are suggested

Finite field treatment of vibrational polarizabilities and hyperpolarizabilities: on the role of the Eckart conditions, their implementation, and their use in characterizing key vibrations

In the finite field (FF) treatment of vibrational polarizabilities and hyperpolarizabilities, the field-free Eckart conditions must be enforced in order to prevent molecular reorientation during geometry optimization. These conditions are implemented for the first time. Our procedure facilities identification of field-induced internal coordinates that make the major contribution to the vibrational properties. Using only two of these coordinates, quantitative accuracy for nuclear relaxation polarizabilities and hyperpolarizabilities is achieved in π-conjugated systems. From these two coordinates a single most efficient natural conjugation coordinate (NCC) can be extracted. The limitations of this one coordinate approach are discussed. It is shown that the Eckart conditions can lead to an isotope effect that is comparable to the isotope effect on zero-point vibrational averaging, but with a different mass-dependence

Modelització numèrica d’un sistema de descàrrega d’una columna de la catedral d Girona mitjançant el mètode dels elements finits (anàlisi no lineal)

Aquest projecte consisteix en aplicar el càlcul no lineal en la modelització volumètrica numèrica de l’estructura del sistema de descàrrega d’una columna del claustre de la catedral de Girona mitjançant el mètode dels elements finits. A la Universitat de Girona s’ha fet diferents estudis del claustre de la catedral de Girona però sempre simulant un comportament lineal de les característiques dels materials. El programa utilitzat és la versió docent del programa ANSYS disponible al Dept. d’EMCI i l’element emprat ha sigut el SOLID65. Aquest element permet introduir característiques de no linealitat en els models i és adequat per a anàlisi no lineal d’elements com la pedra de Girona

A comparative analysis of two methods for the calculation of electric-field-induced perturbations to molecular vibration

Two common methods of accounting for electric-field-induced perturbations to molecular vibration are analyzed and compared. The first method is based on a perturbation-theoretic treatment and the second on a finite-field treatment. The relationship between the two, which is not immediately apparent, is made by developing an algebraic formalism for the latter. Some of the higher-order terms in this development are documented here for the first time. As well as considering vibrational dipole polarizabilities and hyperpolarizabilities, we also make mention of the vibrational Stark effec