Muriel Rovira-Esteva

You can download here my PhD Thesis "Short range order in disordered phases using neutron diffraction" supervised by Josep Lluís Tamarit and Luis Carlos Pardo, and carried out at the Group of Characterization of Materials.

In this work, a few alternative methods are presented that allow to make the most of the neutron diffraction measurements as well as the molecular configurations obtained from molecular dynamics simulations or data modelling. They mainly consist in a Bayesian approach to fit the molecular structures measured with neutron diffraction, and a multidimensional analysis of the molecular structure probability distribution functions obtained from simulations or data modelling techniques, instead of the standard averaging over many variables. These methodologies are then applied to the structural investigation of several disordered systems in order to answer a series of open questions: the origin of the liquid-liquid transition in trans-1,2-dichloroethene (C₂Cl₂H₂), the extreme fragility of 1,1,2,2-tetrachloro-1,2-difluoroethane's orientational glass (F-112, C₂Cl₄F₂), the local density paradox in carbon tetrachloride (CCl₄), and the roles of steric and electrostatic interactions in the short range order of the liquids of quasitetrahedral molecules, particularly trichlorobromomethane (CBrCl3) and dibromodichloromethane (CBr₂Cl₂). Additionally, a concise summary of the theoretical framework for neutron diffraction of disordered systems, as well as the practicalities of the experimental setup and the necessary data treatment, are also included to provide interested researchers with a self-contained overview on the topic.

You may have also look at my publication record in the UPC database here.