The Dirichlet distribution with respect to the Aitchison measure on the simplex - a first approach

The algebraic-geometric structure of the simplex, known as Aitchison geometry, is used to look at the Dirichlet family of distributions from a new perspective. A classical Dirichlet density function is expressed with respect to the Lebesgue measure on real space. We propose here to change this measure by the Aitchison measure on the simplex, and study some properties and characteristic measures of the resulting density

Monitoring procedures in environmental geochemistry and compositional data analysis theory

First discussion on compositional data analysis is attributable to Karl Pearson, in 1897. However, notwithstanding the recent developments on algebraic structure of the simplex, more than twenty years after Aitchison’s idea of log-transformations of closed data, scientific literature is again full of statistical treatments of this type of data by using traditional methodologies. This is particularly true in environmental geochemistry where besides the problem of the closure, the spatial structure (dependence) of the data have to be considered. In this work we propose the use of log-contrast values, obtained by a simplicial principal component analysis, as LQGLFDWRUV of given environmental conditions. The investigation of the log-constrast frequency distributions allows pointing out the statistical laws able to generate the values and to govern their variability. The changes, if compared, for example, with the mean values of the random variables assumed as models, or other reference parameters, allow defining monitors to be used to assess the extent of possible environmental contamination. Case study on running and ground waters from Chiavenna Valley (Northern Italy) by using Na+, K+, Ca2+, Mg2+, HCO3-, SO4 2- and Cl- concentrations will be illustrated

Negative Fukui functions: new insights based on electronegativity equalization

The occurrence of negative values for Fukui functions was studied through the electronegativity equalization method. Using algebraic relations between Fukui functions and different other conceptual DFT quantities on the one hand and the hardness matrix on the other hand, expressions were obtained for Fukui functions for several archetypical small molecules. Based on EEM calculations for large molecular sets, no negative Fukui functions were found

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

Reducció de vibracions residuals en moviments transitoris. Definició de lleis de moviment per mitjà de corbes B-spline

Molts sistemes mecànics existents tenen un comportament vibratori funcionalment perceptible, que es posa de manifest enfront d'excitacions transitòries. Normalment, les vibracions generades segueixen presents després del transitori (vibracions residuals), i poden provocar efectes negatius en la funció de disseny del mecanisme. El mètode que es proposa en aquesta tesi té com a objectiu principal la síntesi de lleis de moviment per reduir les vibracions residuals. Addicionalment, els senyals generats permeten complir dues condicions definides per l'usuari (anomenats requeriments funcionals). El mètode es fonamenta en la relació existent entre el contingut freqüencial d'un senyal transitori, i la vibració residual generada, segons sigui l'esmorteïment del sistema. Basat en aquesta relació, i aprofitant les propietats de la transformada de Fourier, es proposa la generació de lleis de moviment per convolució temporal de polsos. Aquestes resulten formades per trams concatenats de polinomis algebraics, cosa que facilita la seva implementació en entorns numèrics per mitjà de corbes B-spline.