Study of the rotational state of Titan using radio tracking data of the Dragonfly mission

Our solar system contains an impressive amount of celestial bodies. For example Saturn posses a huge variety of natural satellites, the diversity in size and physical proprieties of which might amaze imagination. The observational data gathered in 30 years range of deep space missions revealed, that some of these bodies can hide subsurface oceans under their crust. The water, as we know, serves as a fundamental base for a possible appearance of life. This statement is quite exited for the scientific society and serves as a reason for studying so called ”ocean worlds”. In order to detect the celestial bodies with the hidden subsurface ocean, one of the key aspects is the study of their rotational state, which is strongly coupled with the body internal structure. It can be done through the various techniques mentioned in Chapter 1. The main goal of the thesis is the study of rotational state of Titan, whose interior structure expectedly contains liquid ocean layer under its icy crust. Titan is the largest moon of Saturn and it is the second largest moon in the solar system in general. This natural satellite is of particular scientific interest, because it is one of a kind which has substantial atmosphere. The present work was done using radio tracking data of the Dragonfly mission which is one of the next NASA’s missions destined for Titan selected as a part of the New Frontiers Program in 2019. The detailed characteristic of the Dragonfly regarding the landing site and mission lifetime was reported in Chapter 2. The radio-tracking communication link from Titan side was performed using Dragonfly X band transponder according to the schedule tracking opportunity. From Earth side according to the mission, Deep Space Station 25 which is a part of NASA’s Deep Space Network was considered. Only Doppler data was used for studying Titan rotational state, even though there are other reliable techniques described in Chapter 3, that in general could be implemented.

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.

X-Ray Free-Electron Lasers

Recenti sviluppi nella progettazione di impianti di luce di sincrotrone di quarta generazione riguardano la produzione di fasci di luce nella banda dei raggi X con elevate caratteristiche in termini di brillanza, coerenza e impulsi estremamente brevi ( femtosecondo ) . I principali schemi per la produzione della radiazione XFEL riguardano l’impiego di ondulatori con differenti modalità di seeding. L’utilizzo dei fasci di radiazione XFEL nelle linee di luce per applicazioni di imaging, spettroscopia e diffrazione, ha determinato un costante sforzo sia nello sviluppo di dispositivi ottici in grado di selezionare e focalizzare il fascio su dimensioni nanometriche, che nella sperimentazione di tecniche “lensless” in grado di superare i limiti imposti dall’utilizzo di tali dispositivi . I risultati ottenuti nella produzione dei fasci hanno consentito nuove possibilità di indagine nella struttura dei materiali su distanze atomiche nella definizione, senza precedenti di dettagli su scale temporali del femtosecondo, permettendo lo studio, non solo di strutture atomiche in condizioni di equilibrio stabile quanto di stati della materia velocemente dinamici e di non equilibrio. CXDI e Spettroscopia Strutturale Ultraveloce risolte in tempo sono alcune delle tecniche in cui l’utilizzo della radiazione XFEL apre nuove possibilità di indagine agli stati transienti della materia permettendo la ricostruzione della dinamica di processi chimico –fisici su intervalli temporali finora inaccessibili .