Universitat Politècnica de Catalunya
Now showing items 1-20 of 25
The properties of mixtures of Bose-Einstein condensates at T=0 have been investigated using quantum Monte Carlo (QMC) methods and Density Functional Theory (DFT) with the aim of understanding physics beyond the mean-field ...
(English) The mechanical properties of structural materials, which are naturally polycrystalline, is defined by a number of physical processes that take place at different time and space scales. On several of those processes, ...
Two-dimensional materials have a lot of applications in the electronic and photonic device design field, especially when they need to be flexible and transparent. In particular, high frequency applications, above 100MHz, ...
Metallic glasses are often referred as glassy or amorphous alloys. They lack long-range order and microstructural defects that are characteristics in crystals, such as grain and phase boundaries and dislocations. These new ...
This thesis aims at studying the microscopic physical-chemical properties of an excess proton in aqueous systems. From bulk water environments to narrow hydrophobic channels constructed with a double-layered graphene slab, ...
The main goal of this thesis is the computation of ground state properties of quantum many-body systems under Spin Orbit coupling (SOC) interactions out of the ultradilute regime. We present two approaches to fulfill this ...
Cu-based alloys are widely applied in corrosive environments. The improvement of the alloys' corrosion resistance will significantly reduce energy consumption and overexploitation of resources. To increase the resistance ...
The main object of this Thesis is the study of the dynamical coupling between cellular processes, and how this coupling gives rise to a well-defined behavior in the presence of non-linearities and noise. Cell functioning ...
In this thesis we employ dielectric spectroscopy (in different implementations) to study the dielectric properties of different materials ranging from completely disordered supercooled liquids to low-disorder solids with ...
The aim of this thesis is to study, by means of molecular dynamics simulations, the behaviour of two molecular models at different temperatures, approaching the glass transition. One of them mimics methanol molecules, ...
Disordered systems are ubiquitous in nature and their study is complicated and often leads to controversial results. In any case, the important role of such systems in science and technological applications should not be ...
Metallic glasses are amorphous solids produced by rapid cooling, with disordered atomic structure and lacking long-range order. This structural disorder makes them to show mechanical properties different from those observed ...
Planetary nebulae play a very important role in the chemical evolution of galaxies since they are responsible for returning nuclear-processed material to the interstellar medium. Observations of planetary nebulae are used ...
The present Thesis is devoted to the study of the physical-chemical properties of selected small-molecules (such as amino-acids like tryptophan or hormones like melatonin) and proteins (such as KRAS-4B) absorbed in model ...
The underlying topic of this thesis is the study of the application of the Force Matching (FM) algorithm to parameterize ion-water Force Fields using ab-initio simulations as reference. In order to do so three different ...
Disordered systems are abundant in everyday life and so their study is of importance from a scientific and a technological point of view. The most common non-crystalline solid phases are structural glasses (e.g. window ...
Many materials of scientific interest show a disordered phase, with their molecules presenting positional disorder, orientational disorder or both. Processes of interest to life also occur in these kind of phases as it is ...
The study of stellar winds (SW) in the context of X-ray bursts (XRB) performed in this thesis has two main motivating issues. The first is whether or not the heavy elements produced from nucleosynthesis in XRBs can escape ...
The main objective of the thesis is to study static and/or dynamic properties of a set of quantum fluids by means of quantum Monte Carlo techniques, mainly using the path integral formalism to obtain results both at zero ...
The Thesis is devoted to simulations of quantum phase transitions by means of Quantum Monte Carlo techniques. Quantum phase transition is a transition between phases at zero or low enough temperature, where quantum effects ...
