Ab-initio determination of x-ray absorption near edge structure (xanes) spectra in an ultrasoft and norm conserving pseudopotentials scheme

X-ray absorption spectroscopy (XAS) is a powerful means of investigation of structural and electronic properties in condensed -matter physics. Analysis of the near edge part of the XAS spectrum, the so – called X-ray Absorption Near Edge Structure (XANES), can typically provide the following information on the photoexcited atom: - Oxidation state and coordination environment. - Speciation of transition metal compounds. - Conduction band DOS projected on the excited atomic species (PDOS). Analysis of XANES spectra is greatly aided by simulations; in the most common scheme the multiple scattering framework is used with the muffin tin approximation for the scattering potential and the spectral simulation is based on a hypothetical, reference structure. This approach has the advantage of requiring relatively little computing power but in many cases the assumed structure is quite different from the actual system measured and the muffin tin approximation is not adequate for low symmetry structures or highly directional bonds. It is therefore very interesting and justified to develop alternative methods. In one approach, the spectral simulation is based on atomic coordinates obtained from a DFT (Density Functional Theory) optimized structure. In another approach, which is the object of this thesis, the XANES spectrum is calculated directly based on an ab – initio DFT calculation of the atomic and electronic structure. This method takes full advantage of the real many-electron final wavefunction that can be computed with DFT algorithms that include a core-hole in the absorbing atom to compute the final cross section. To calculate the many-electron final wavefunction the Projector Augmented Wave method (PAW) is used. In this scheme, the absorption cross section is written in function of several contributions as the many-electrons function of the finale state; it is calculated starting from pseudo-wavefunction and performing a reconstruction of the real-wavefunction by using a transform operator which contains some parameters, called partial waves and projector waves. The aim of my thesis is to apply and test the PAW methodology to the calculation of the XANES cross section. I have focused on iron and silicon structures and on some biological molecules target (myoglobin and cytochrome c). Finally other inorganic and biological systems could be taken into account for future applications of this methodology, which could become an important improvement with respect to the multiscattering approach.

Near Real-Time Detection Of Pipe Bursts in Water Distribution Systems

The research work presented in the thesis describes a new methodology for the automated near real-time detection of pipe bursts in Water Distribution Systems (WDSs). The methodology analyses the pressure/flow data gathered by means of SCADA systems in order to extract useful informations that go beyond the simple and usual monitoring type activities and/or regulatory reporting , enabling the water company to proactively manage the WDSs sections. The work has an interdisciplinary nature covering AI techniques and WDSs management processes such as data collection, manipulation and analysis for event detection. Indeed, the methodology makes use of (i) Artificial Neural Network (ANN) for the short-term forecasting of future pressure/flow signal values and (ii) Rule-based Model for bursts detection at sensor and district level. The results of applying the new methodology to a District Metered Area in Emilia- Romagna’s region, Italy have also been reported in the thesis. The results gathered illustrate how the methodology is capable to detect the aforementioned failure events in fast and reliable manner. The methodology guarantees the water companies to save water, energy, money and therefore enhance them to achieve higher levels of operational efficiency, a compliance with the current regulations and, last but not least, an improvement of customer service.

Precise Near-Field Focusing exploiting Bessel Beam Launchers for Wireless Power Transfer at millimeter waves

Wireless Power Transfer has become a promising technology to overcome the limits of wired solutions. Within this framework, the objective of this thesis is to study a WPT link at millimeter waves involving a particular type of antenna working in the radiative near-field, known as Bessel Beam (BB) Launcher. This antenna has been chosen for its peculiarity of generating a Bessel Beam which is by nature non-diffractive, showing good focusing and self-healing capabilities. In particular, a Bull-Eye Leaky Wave Antenna is designed and analysed, fed by a loop antenna and resonating at approximately 30 GHz. The structure excites a Hybrid-TE mode showing zeroth-order Bessel function over the z-component of the magnetic field. The same antenna is designed with two different dimensions, showing good wireless power transport properties. The link budgets obtained for different configurations are reported. With the aim of exploiting BB Launchers in wearable applications, a further analysis on the receiving part is conducted. For WPT wearable or implantable devices a reduced dimension of the receiver system must be considered. Therefore, an electrically large loop antenna in planar technology is modified, inserting phase shifters in order to increase the intensity of the magnetic field in its interrogation zone. This is fundamental when a BB Launcher is involved as transmitter. The loop antenna, in reception, shows a further miniaturization level since it is built such that its interrogation zone corresponds to the main beam dimension of transmitting BB Launcher. The link budget is evaluated with the new receiver showing comparable results with respect to previous configurations, showing an efficient WPT link for near-field focusing. Finally, a matching network and a full-wave rectifying circuit are attached to two of the different receiving systems considered. Further analysis will be carried out about the robustness of the square loop over biological tissues.