Αυτή η εργασία πραγματοποιείται στα πλαίσια της ανάπτυξης της έρευνας και της μελέτης στον τομέα του πλάσματος. Βασικός της στόχος, στο πρώτο μέρος, είναι η μακροσκοπική μελέτη της ηλεκτρικής εκκένωσης αίγλης συνεχούς ρεύματος χαμηλής πίεσης σε άζωτο σε διαφορετικές συνθήκες πίεσης και αντίστασης φορτίου μέσω των χαρακτηριστικών τάσης-ρεύματος (V-I) και των παλμών ρεύματος και φωτός με τη βοήθεια του φωτοπολλαπλασιαστή. Στο δεύτερο μέρος, στόχος είναι η μικροσκοπική μελέτη των εκκενώσεων και των μετα-εκκενώσεων σε παλμική τροφοδοσία κάτω από ροή αερίου σε ατμοσφαιρική πίεση υπό διαφορετικές ηλεκτρικές και χαρακτηριστικές παραμέτρους (συχνότητα, εφαρμοζόμενη ισχύς, ροή αερίου) και διαφορετικά αέρια(άζωτο-άζωτο/οξυγόνο-άζωτο/αργό). Συνεπώς, με μια ποιοτική προσέγγιση, η ταυτοποίηση των αντιδρώντων σωματίων στη φασματοσκοπική μελέτη και η αναφορά της επίδρασης των αερίων μιγμάτων στην παραγωγή τους ολοκληρώνει τη δουλειά αυτής της διπλωματικής / This study was based on the collaboration between the laboratory’ des Gas et des Plasma’ of Pau, France and the laboratory of electrotechnic materials of University of Patras, Greece. In France, the object of this diplomatic work was the study of the discharges in dielectric barrier in different conditions of pressure, power, flow of gas and percentage of gas in different mixture (pure nitrogen, nitrogen-oxygen, and nitrogen-argon) at atmospheric pressure. The microscopic study of glow and afterglow helped us to indentify the species in the plasma and the results were able to be used in applications of treatment of surfaces. In Greece, the object of the diplomatic work was the study of discharges in low pressure in different conditions of pressure and resistance of charge in pure nitrogen. The macroscopic study helped us to analyze the characteristic curve of tendency - current and the vibrations of current and photomultiplier.

Thesis advisor: Baldassare Di Bartolo / Thesis advisor: Pradip Bakshi / The search for multicolored light produced by some IR laser-excited luminescent nano-powders has revealed, for laser power exceeding a threshold value, the emission of white light (WL) with black-body characteristics. I am directing my research to the study of the physical parameters that may influence the threshold power of the laser and the efficiency of the WL emission. A typical compound that I will investigate will consist of nano-powders of SrZrO3 doped with Yb. The parameters of relevance may include Yb concentration, pressure, temperature, size of nano-crystals, exciting power and wavelength of the laser, dynamical parameters such as decay and build-up patterns. The aim of my research will be both theoretical and experimental: theoretical for I will try to uncover the mechanism of the WL production and experimental for the possible application as efficient light sources of systems similar to the ones that I will investigate (oxide nano-powders doped with lanthanide or transition metal ions). The “new” light sources in the market (fluorescence lights sources, and LED lamps) beat the Edison bulbs in efficiency, but they do not produce the black-body emission of the Edison bulbs that is most pleasing to the eye. The search for efficient black-body type of sources is still on and we want to be a part of it. / Thesis (PhD) — Boston College, 2021. / Submitted to: Boston College. Graduate School of Arts and Sciences. / Discipline: Physics.

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior / Integrating solid-state qubits to photonic circuit can be a revolutionary ingredient for quantum information processing and transportation of information. If on one hand solidstate based qubits are a very promising candidate for the quantum computation unit, photons, on the other hand, are the most reliable and fast way to transport information. Making the junction of this two ingredients is highly desired. In this sense, semiconductor quantum dots (QDs) in photonic crystals (PhC) provide a perfect environment for such an integration, where waveguides can be used to connect qubits and detectors. In this work, the light-matter interaction of a system composed of quantum dots embedded in semiconductors nanocavities is studied in details using density matrix formalism in the Lindblad form. In a first study, the effect of incoherent therms on the splitting of emission spectrum of a single QD inside a PhC is analyzed and we found that the splitting observed in the experiments can not translated very easily by polaritonic splitting. In other words, the observed splitting is not the coherent coupling between exciton and photons. In another work a quantum dot molecule inside a PhC is used and found that depending on the symmetry (symmetric or anti-symmetric) the molecule state, the splitting in the emission spectrum can be decreased (even zero depending on the choices of parameters) or enhanced when compared to that of a single QD. In the last study the emission spectrum of a system composed of an empty cavity coupled to another cavity with a single QD embedded is investigated. Our results demonstrate that the emission spectra of a low quality factor mode of the empty cavity can be used to monitor the quantum dot-cavity subsystem and its interactions. / Integrar bits quânticos(qubits) de estado sólido em circuitos fotônicos pode ser um ingrediente revolucionário para processamento e transporte de informação quântica. Se por um lado qubits baseado s em estado sólido são candidatos muito promissores para serem a unidade básica de computação quântica, por outro, o uso de fótons é a maneira mais confiável e rápida para transportar informações. Fazer a junção destes dois ingredientes é altamente desejado. Neste sentido, pontos quânticos semicondutores (PQs) em cristais fotônicos formam um ambiente ideal para tal realização, onde guias de onda podem ser utilizados para fazer a ligação entre qubits e detectores. Com esta motivação, neste trabalho é estudada em detalhes a interação radiação-matéria de um sistema composto por PQs embutidos em nanocavidades semicondutoras. Em todos os estudos é usado o formalismo da matriz densidade na forma de Lindblad. Em um primeiro estudo, é analisado o efeito de termos incoerentes no splitting do espectro de emissão de um único PQ dentro de uma nanocavidade. Vê-se que splitting observado nos experimentos não se traduz de forma fácil para o splitting polar itônico. Em outras palavras, o splitting observado nos experimentos não é o acoplamento entre o éxciton e os fótons. Em outro estudo utiliza-se uma molécula de PQ dentro de uma nanocavidade. Observa-se que, dependendo da simetria do estado quântico da molécula de PQ(simétrico ou anti-simétrico), o splitting no espectro de emissão pode ser reduzido (chegando até mesmo a zero dependendo dos parâmetros) ou equivalente como splitting de um único PQ. Por fim, investiga-se o espectro de emissão de um sistema composto por uma cavidade vazia acoplada a outra cavidade contendo um único PQ. Os resultados demonstram que o espectro de emissão de um modo de uma cavidade vazia de baixo fator de qualidade pode ser usado para monitorar o subsistema cavidade com um único PQ e suas interações. / Doutor em Física

In this licentiate thesis the luminescence properties of two flexible conjugated dyes have been studied. The first, Pt1, is a platinum(II) acetylide chromophore used in optical power limiting materials. The second is a set of optical probes known as luminescent conjugated oligothiophenes (LCOs), which are used to detect and characterize the protein structures associated with amyloid diseases such as Alzheimer’s disease. MM3 and CHARMM force field parameters have been derived for the Pt1 chromophore and LCOs, respectively, based on potential energy surface references calculated at the density functional theory (DFT)/B3LYP level of theory. The parameters have been used to perform room temperature molecular dynamics simulations of the chromophores in solvent, where tetrahydrofuran was used for Pt1 and water for the LCOs. Conformationally averaged absorption spectra were obtained, based on response theory calculations at the time-dependent DFT(TDDFT)/CAM-B3LYP level of theory for a selection of structures from the simulations. For one of the LCOs, p-HTAA, force field parameters were also created describing the dominant first excited state, based on TDDFT/B3LYP reference potential energy surfaces. These were used for molecular dynamics simulations of the chromophore in the excited state, allowing the creation of an emission spectrum. A theoretically obtained Stokes shift of 112 nm could be computed based on the absorption and emission spectra, which is in good agreement with the experimental value of 124 nm. In addition, a quantum mechanics/molecular mechanics study of the effects of solvation on the absorption properties of the p-HTAA chromophore in water has been conducted, resulting in two models for including these effects in the averaged spectra. The first includes explicit water molecules in the form of point charges and polarizable dipole moments, and results in an absorption wavelength that is blueshifted by 2 nm from a high quality reference calculation. The second model involves the complete removal of the solvent as well as the ionic groups of the chromophore. The resulting absorption wavelength is blueshifted by an additional 4 nm as compared to the first model, but requires only one fifth of the computational resources.

Die Protonentherapie, welche zur Behandlung von Tumoren mittlerweile weltweit eingesetzt wird, könnte von einem System zur Reichweitekontrolle des Protonenstrahls bedeutend profitieren. Einen Rückschluss auf die Position der Protonen in Echtzeit ermöglicht die prompte Gammastrahlung. Diese Sekundärstrahlung entsteht durch nukleare Wechselwirkungen der Protonen mit den Atomkernen im Gewebe. Derzeit existieren verschiedene Methoden die aus einer Messung der zeitlichen oder räumlichen Verteilung dieser hochenergetischen Photonen versuchen eine Reichweiteinformation zu gewinnen. Die Methoden zur Nutzung prompter Gammastrahlung beruhen auf den verlässlichen Voraussagen von Teilchentransportrechnungen. Im Vergleich zu Messungen zeigen diese jedoch Diskrepanzen in den Photonenproduktionsquerschnitten aufgrund mangelnder experimenteller Stützstellen. Um einen Beitrag zu der Datenlage zu leisten, soll das Emissionsspektrum prompter Gammastrahlung am Kohlenstoff bestimmt werden. Dazu werden mithilfe von Entfaltungsalgorithmen aus den aufbereiteten Messdaten und der simulierten Detektorantwort vorhandene Energielinien und deren Intensität extrahiert. Über eine Normierung auf die Anzahl einfallender Protonen erfolgt die Bestimmung von Ausbeuten prompter Gammastrahlung bei der Bestrahlung homogener Kohlenstofftargets mit Protonen.:1 Einleitung und Motivation 2 Grundlagen der Entfaltung von Gammaspektren 2.1 Inverses Problem 2.1.1 Gold-Dekonvolution 2.1.2 Spektrum-Stripping 3 Experimentelle Bestimmung des prompten Gammaspektrums 3.1 Vorbetrachtungen und Aufbau des Experimentes 3.2 Verarbeitung der Messdaten 3.3 Optimierung des Messaufbaus und Maßnahmen der Untergrundreduktion 3.3.1 Abschirmung der Detektoren und Untergrundkorrektur 3.3.2 Flugzeitdiskriminierung 4 Entfaltung der gewonnenen Gammaspektren 4.1 Bestimmung der Detektorantwort mit GEANT 4 4.1.1 Bestimmung der detektorspezifischen Energieauflösung und des Ansprechvermögens über Quellmessungen 4.2 Entfaltung 4.2.1 Ergebnisse der Gold-Dekonvolution 4.2.2 Ergebnisse des Spektrum-Stripping 4.3 Protonenfluenznormierung 5 Zusammenfassung und Ausblick Anhang A Depositionsspektren der Detektoren 2 (125°) und 3 (55°) 69 Literaturverzeichnis Abbildungsverzeichnis Tabellenverzeichnis Abkürzungsverzeichnis Danksagung Selbstständigkeitserklärung / Proton therapy, which has become a clinically established technology for cancer treatment worldwide, would greatly benefit from an appropriate range verification system. A signature, which can be used to trace the range of the primary protons in real time during the treatment, is the so-called prompt gamma radiation. It is produced in nuclear reactions of the protons with the nuclei in tissue. Currently, there are different approaches which try to decode a range information from the spatial or time distribution of these high energetic photons. Methods utilizing prompt gamma-rays rely on the prediction of particle transport simulations. In comparison to measurements these simulations show severe deviations in prompt gamma-ray yield due to insufficient availability of experimental data. To make a contribution to the data situation, the prompt gamma-ray emission spectra for carbon should be investigated. Therefore deconvolution algorithms are applied to measured spectra with knowledge of the detector response function. Unfolded energy lines and their intensities are examined. With help of proton fluence some yields for the irradiation of homogeneous graphite targets are determined.:1 Einleitung und Motivation 2 Grundlagen der Entfaltung von Gammaspektren 2.1 Inverses Problem 2.1.1 Gold-Dekonvolution 2.1.2 Spektrum-Stripping 3 Experimentelle Bestimmung des prompten Gammaspektrums 3.1 Vorbetrachtungen und Aufbau des Experimentes 3.2 Verarbeitung der Messdaten 3.3 Optimierung des Messaufbaus und Maßnahmen der Untergrundreduktion 3.3.1 Abschirmung der Detektoren und Untergrundkorrektur 3.3.2 Flugzeitdiskriminierung 4 Entfaltung der gewonnenen Gammaspektren 4.1 Bestimmung der Detektorantwort mit GEANT 4 4.1.1 Bestimmung der detektorspezifischen Energieauflösung und des Ansprechvermögens über Quellmessungen 4.2 Entfaltung 4.2.1 Ergebnisse der Gold-Dekonvolution 4.2.2 Ergebnisse des Spektrum-Stripping 4.3 Protonenfluenznormierung 5 Zusammenfassung und Ausblick Anhang A Depositionsspektren der Detektoren 2 (125°) und 3 (55°) 69 Literaturverzeichnis Abbildungsverzeichnis Tabellenverzeichnis Abkürzungsverzeichnis Danksagung Selbstständigkeitserklärung

In this thesis we investigate two potential applications of machine learning in the context of X-ray imaging and spectroscopy of biological samples, particularly such using X-ray free electron lasers (XFEL). We first investigate the possibility of using an emission spectrum, recorded from a sample after being probed by an incident X-ray, as a diagnostic tool. We produced a training dataset of simulated emission spectra, where the incident X-ray energy and fluence was varied as well as the sample density. The simulations were implemented using Cretin which is a radiation transfer code which model the behaviour of plasma. We then trained a dense neural network to predict the three above named features given an emission spectrum. The dependency between input and output is inherently non-linear, making neural networks a suitable method for these predictions. Our results show a mean prediction error of below 6% of the entire range of all three features. If a similar tool was to be implemented in real life XFEL experiments, it could provide useful information in the data analysis pipeline.   As a second focus of this thesis we aim to produce an application to be used by researchers in XFEL experiments. Given a set of input parameters, including the incident X-ray energy and fluence along with atomic content and density of the sample, our application generates an emission spectrum for the user. The application is based on a neural network trained on Cretin simulations. When evaluated by comparing the final model to simulations, our model was found to have a mean absolute percentage prediction error of 1.77%. In addition to this we include similar models that generate the time development of the electron temperature and mean ionization of the sample, since these properties are highly associated with the emission processes of plasma. We did this by training dense neural networks on a dataset consisting of simulations of the corresponding property. Finally we integrated our models in a graphical user interface web application, accessible via the QR code. With this approach, the desired data can be plotted in real-time in a user-friendly manner, without having to run complicated and time-consuming simulations. Our model is focused on biological samples and could be used as a reference tool in structural biology.

A study of the local structure of the Eu3+ ion with high symmetry in crystals was carried out using the crystal field theory by the method of nearest neighbours (MENN). The crystals studied were: M2O3, SnO2, BaliF3 and XMgF3 doped with very low concentrations of Eu3+ ion. From equations of the crystal field parameters, the maximum splitting of 7F1 multiplet and the electrostatic equilibrium of luminescent site was possible to predict the interatomic distance Eu-O ions in the luminescent site. For the M2O3 crystal, the overlap between the 4f orbitals and 2p in the range 0.07. Ïj.0.1 and the charge factor between 0.55.gj.0.9 gave better predictions for the indication of the local structure of luminescent site. The electrical neutrality of the luminescent site was satisfied. The Batista-Longo Improved Model (BLIM) was used to show that the Eu3+ ion charge may be greater than its own valence. The predictions give an indication of a point symmetry S6 or D3d. For the SnO2 oxide two sets of charge factors were used. Both were related by the equation of the electrostatic equilibrium of luminescent site. A P = 1.0029 proportionality constant related non equivalent interatomic distances. The overlap between the 4f orbitals and 2p in the range 0.05. Ïj.0.1 and the charge factor 0.5.gj.0.75 gave better predictions for the indication of the local structure of luminescent site. The predictions indicate that the Eu3+ ion replaces the Sn4+ ion in a point symmetry C2h or D2h. For the BaliF3 and XMgF3 crystals is suggested that the Eu3+ ion occupies a lowest symmetry D4d with coordination number eight. The experimental splitting was reproduced with gj = 0.402 and Ïj = 0.05. The signal of the B2 0 was reproduced. This study was done based on the emission spectrum of Eu3+ ion and structure calculations based on molecular dynamics. The predictions of the Eu-PV interatomic distance and local symmetry of the luminescent site is in good agreement with experimental data. / Um estudo da estrutura local do sitio luminescente do ion Eu3+ com alta simetria em cristais foi realizado utilizando a teoria de campo cristalino atraves do metodo dos vizinhos equivalentes (MENN). Os cristais estudados foram: M2O3, SnO2, BaLiF3 e XMgF3 dopados com baixissimas concentracoes do ion Eu3+. A partir das equacoes dos parametros de campo cristalino, do desdobramento maximo do multipleto 7F1 e do equilibrio eletrostatico do sitio luminescente foi possivel fazer previsoes da distancia interatomica entre os ions Eu-O no sitio luminescente do ion Eu3+. Para o cristal M2O3, o recobrimento entre os orbitais 4f e 2p no intervalo entre 0.07. Ïj.0.1 e o fator de carga entre 0.55.gj.0.9 apresentaram as melhores previsoes para a indicacao da estrutura local do sitio luminescente. A neutralidade eletrostatica do sitio luminescente foi satisfeita com o MENN. O Batista-Longo Improved Model (BLIM) foi utilizado como comparativo para mostrar que a carga do ion Eu3+ pode ser maior que sua propria valencia. As previsoes dao indicacao de uma simetria pontual S6 ou D3d. Para o oxido SnO2 dois conjuntos de fatores de cargas foram utilizados. Ambos foram relacionados pela equacao do equilibrio eletrostatico do sitio luminescente. Uma constante de proporcionalidade P=1.0029 relacionou as distancias interatomicas nao equivalentes. O recobrimento entre os orbitais 4f e 2p no intervalo entre 0.05. Ïj.0.1 e o fator de carga entre 0.5.gj.0.75 apresentaram as melhores previsoes para a indicacao da estrutura local do sitio luminescente. As previsoes indicam que o ion Eu3+ substitui o ion Sn4+ em uma simetria pontual C2h ou D2h. Para os cristais BaLiF3 e XMgF3 e sugerido que o ion Eu3+ ocupe uma simetria mais baixa D4d com numero de coordenacao 8. O desdobramento experimental foi reproduzido com gj = 0.402 e Ïj = 0.05. O sinal do B2 0 foi reproduzido. Este estudo foi feito baseado no espectro de emissao do ion Eu3+ e de calculos de estrutura local baseado em dinamica molecular. As previsoes da distancia interatomica Eu-PV e simetria local do sitio luminescente estao em trostatico do sitio uminescente foi possivel fazer previsoes da distancia interatomica entre os ions Eu-O no sitio luminescente do ion Eu3+. Para o cristal M2O3, o recobrimento entre os orbitais 4f e 2p no intervalo entre 0.07. Ïj.0.1 e o fator de carga entre 0.55.gj.0.9 apresentaram as melhores previsoes para a indicacao da estrutura local do sitio luminescente. A neutralidade eletrostatica do sitio luminescente foi satisfeita com o MENN. O Batista-Longo Improved Model (BLIM) foi utilizado como comparativo para mostrar que a carga do ion Eu3+ pode ser maior que sua propria valencia. As previsoes dao indicacao de uma simetria pontual S6 ou D3d. Para o oxido SnO2 dois conjuntos de fatores de cargas foram utilizados. Ambos foram relacionados pela equacao do equilibrio eletrostatico do sitio luminescente. Uma constante de proporcionalidade P=1.0029 relacionou as distancias interatomicas nao equivalentes. O recobrimento entre os orbitais 4f e 2p no intervalo entre 0.05. Ïj.0.1 e o fator de carga entre 0.5.gj.0.75 apresentaram as melhores previsoes para a indicacao da estrutura local do sitio luminescente. As previsoes indicam que o ion Eu3+ substitui o ion Sn4+ em uma simetria pontual C2h ou D2h. Para os cristais BaLiF3 e XMgF3 e sugerido que o ion Eu3+ ocupe uma simetria mais baixa D4d com numero de coordenacao 8. O desdobramento experimental foi reproduzido com gj = 0.402 e Ïj = 0.05. O sinal do B2 0 foi reproduzido. Este estudo foi feito baseado no espectro de emissao do ion Eu3+ e de calculos de estrutura local baseado em dinamica molecular. As previsoes da distancia interatomica Eu-PV e simetria local do sitio luminescente estao em bom acordo com dados experimentais.