Nuclear weapons are an ever-present danger which threatens our very existence, which is whymany call for total nuclear disarmament. To do this, we need to know how many nuclear bombsthere are in the world. However, to be sure that the true number is given, we must useapproximations and simulations to determine the nuclear capacity of a given country.Additionally, to know that these numbers are accurate, sensitivity studies are carried out.In this case, such a study was executed to measure the sensitivity of design and operationalparameters of three reactors: Ågesta, NRX, and CANDU, with respect to their plutoniumproduction and quality. The parameters of interest are power density, fuel temperature, fueldensity, fuel rod thickness, moderator temperature, moderator density, coolant temperature,coolant density, pitch, initial enrichment, and cycle length.The study relied on the simulation tool Serpent, which is a Monte-Carlo code for nuclearreactions. The parameters of interest were altered one at a time, usually by ±10% of theirnominal value, to see how the amount of plutonium changes, as well as its quality.The result showed that the power density and initial enrichment had the greatest impact onplutonium production, however, the biggest factor in terms of plutonium grade was the cyclelength. After just 30 days, the plutonium will decrease from weapon’s grade to reactor gradequality, which marks the clearest difference between how a reactor would be run for civilian orweapon purposes. Other parameters like fuel temperature and coolant temperature and densitydid not affect the plutonium in any significant fashion.

To further the understanding and knowledge about fusion plasmas and their behaviour during different conditions, it is important to be able to collect information about the plasma and the processes occurring within it. Visible spectroscopy, or the study of the visible wavelength light emitted by the plasma, is a useful tool in this search for knowledge. This thesis is based on experiments where visible wavelength light has been measured and analysed in order to determine quantities about the emitting source. Doppler shift measurements of spectral lines have been utilised to determine the toroidal rotation velocities of plasma impurity ions and to study the correlation with mode rotation and the effect of active feedback control of the resistive wall modes. Information on the impurities present in the plasma has been determined and the calibrated intensities of spectral lines has yielded impurity concentrations, particle fluxes and electron temperature and densities. Ion temperatures have been determined from Doppler broadening measurements. The measured vibrational and rotational band structure of deuterium molecular spectra has been analysed in order to calculate rotational and vibrational temperatures, relative populations and molecular particle fluxes. The effect of the molecular flux on simple calculations of atomic flux has also been studied. Specific molecular states and transitions of deuterium have also been probed with synchrotron radiation to study the level and transition energies. The measurement and analysis of visible wavelength light has been demonstrated to be a sensitive diagnostic tool in the quest for increased knowledge about fusion plasmas and molecular structure. / QC 20101215

No description available.

The main goal of the GBAR (Graviational Behaviour of Antihydrogen at Rest) experiment is to investigatethe gravitational effect on antimatter by measuring the classical free fall of an antihydrogen atom. The requiredpositrons are created by pair production inside a tungsten target and are moderated using a tungsten mesh. In thisthesis, two schemes are examined to determine the feasibility of replacing the tungsten moderator with a solid neonmoderator which would increase the moderation efficiency from η+,W ≈ 10−3 to η+,Ne ≈ 10−2. For the first scheme,the moderator is placed directly behind the target. We determined the power deposition inside the moderator tobe approximately 60 W which is at least one order of magnitude larger than the available cooling power to keep theneon at the required temperature. For the second scheme, a combination of magnetic fields is applied to separatethe electrons from the positrons before hitting the moderator. The field configuration was optimized leading to 11%to 16% of positrons hitting the moderator that have mostly small kinetic energies. Finally, an energy consideringscoring function was developed which values slow positrons higher and the relevant magnetic fields were optimizedwith respect to reaching the maximal score.

This work revealed spin states that are involved in the light generation of organic light-emitting diodes (OLEDs) that are based on thermally activated delayed fluorescence (TADF). First, several donor:acceptor-based TADF systems forming exciplex states were investigated. Afterwards, a TADF emitter that shows intramolecular charge transfer states but also forms exciplex states with a proper donor molecule was studied. The primary experimental technique was electron paramagnetic resonance (EPR), in particular the advanced methods electroluminescence detected magnetic resonance (ELDMR), photoluminescence detected magnetic resonance (PLDMR) and electrically detected magnetic resonance (EDMR). Additional information was gathered from time-resolved and continuous wave photoluminescence measurements. / In dieser Arbeit wurden Spinzustände identifiziert, die an der Lichterzeugung von organischen Leuchtdioden beteiligt sind, welche auf thermisch aktivierter verzögerter Fluoreszenz (engl. TADF) basieren. Zuerst wurden mehrere Donor:Akzeptor basierte TADF Systeme untersucht. Danach wurde ein TADF Emitter studiert, welcher intramolekulare Ladungstransfer Zustände (engl. CT states) zeigt, aber auch Exziplex Zustände mit einem geeigneten Donor Molekül bildet. In erster Linie wurde die experimentelle Methode der Elektronenspinresonanz (ESR) genutzt, insbesondere die erweiterten Techniken Elektrolumineszenz detektierte Magnetresonanz (ELDMR), Photolumineszenz detektierte Magnetresonanz (PLDMR) und elektrisch detektierte Magnetresonanz (EDMR). Zusätzliche Informationen wurden aus zeitaufgelösten und dauerstrich Photolumineszenz Messungen gewonnen.

This work investigates the correlations between spin states and the light emission properties of organic light-emitting diodes (OLEDs), which are based on the principle of thermally activated delayed fluorescence. The spin-spin interactions responsible for this mechanism are investigated in this work using methods based on spin-sensitive electron paramagnetic resonance (EPR). In particular, this method has been applied to electrically driven OLEDs. The magnetic resonance has been detected by electroluminescence, giving this method its name: electroluminescence detected magnetic resonance (ELDMR). Initial investigations on a novel deep blue TADF emitter were performed. Furthermore, the ELDMR method was used in this work to directly detect the spin states in the OLED. These measurements were further underlined by time-resolved experiments such as transient electro- and photoluminescence. / Diese Arbeit untersucht die Zusammenhänge zwischen Spinzuständen und den Lichtemissions Eigenschaften von Organischen Leuchtdioden (OLEDs), welche auf dem Prinzip der thermisch aktivierten verzögerten Fluoreszenz basieren. Die für diesen Mechanismus verantwortlichen Spin-Spin-Wechselwirkungen werden im Rahmen der Arbeit mit Methoden untersucht, die auf der spinsensitiven Elektron Paramagnetische Resonanz (EPR) basieren. Insbesondere wurde diese Methode auf elektrisch betriebene OLEDs angewendet und die magnetische Resonanz durch Elektrolumineszenz nachgewiesen, was dieser Methode ihren Namen verleiht: Elektrolumineszenz detektierte magnetische Resonanz (ELDMR). Erste Untersuchungen an einem neuartigen tiefblauen TADF-Emitters wurden durchgeführt. Ebenfalls konnte in dieser Arbeit mit Hilfe der ELDMR-Methode direkt die Spinzustände in der OLED detektiert werden. Unterstützt wurden diese Messungen von Zeit-aufgelösten Experimenten wie transiente Elektro- und Photolumineszenz.

Schon heute bilden Einzelphotonenquellen einen wichtigen Baustein in der Photonik und Quanteninformation. Der Fokus der Forschung liegt entsprechend auf dem Finden und Charakterisieren dafür geeigneter Materialsysteme. Konkret beschäftigt sich die vorliegende Arbeit vorwiegend mit dem Übergangsmetall-Dichalkogenid (TMDC1 ) Wolframdiselenid und seinen Eigenschaften. Diese Wahl ist durch den direkte Zugang zu Einzelphotonenquellen begründet, die sich in dessen Monolagen ausbilden können. Diese Lichtquellen können über eine Modulation der Verspannung der Monolage gezielt aktiviert werden. Durch die, verglichen mit ihrem Volumen, riesige Kontaktfläche lassen sich Monolagen zudem mit Hilfe des Substrats, auf das sie transferiert wurden, wesentlich beeinflussen. Im Rahmen dieser Arbeit wurden Monolagen von WSe2 in unterschiedlichen Bauteilen wie zirkulare Bragg-Gittern oder vorstrukturierten, metallischen Oberflächen implementiert und die Photolumineszenz des TMDCs untersucht. Diese Arbeit belegt die Möglichkeit, Einzelphotonenquellen basierend aufWSe2 -Monolagen auf verschiedenste Weise modulieren zu können. Dank ihrer zwei- dimensionalen Geometrie lassen sie sich einfach in bestehende Strukturen integrieren oder auch in der Zukunft mit weiteren 2D-Materialien kombinieren. / Single photon sources are an important building block in today’s photonics and quantum information. This is the reason why a big focus lies on the exploration of new, suitable material systems. Specifically, the work in hand mainly discusses the transition metal dichalcogenide (TMDC) tungsten diselenide and its properties. The reason for this is the easy access to single photon sources, which can be found in WSe2 monolayers. These can deterministically be activated by utilizing strain. As the interface between a transferred monolayer and its underlying substrate is huge compared to its volume, the substrate itself always has a big impact on the TMDC. In scope of this work, WSe2 monolayers were transferred on several devices like circular Bragg gratings or structured metal surfaces in order to investigate the optical response of the TMDC. This work therefore proves the concept of modulating single photon sources based on WSe2 monolayers in many different ways. Thanks to their two-dimensional nature, monolayers of TMDCs can easily be integrated in existing devices and combined with other 2D materials in the future.

I report on the derivation, development and computer implementation of methods for computing the energies and forces between small rigid polarizable molecules, that are defined by the center-of-mass moments of their electronic and nuclear charge distributions and their linear response moments. The formalism is based on compact and efficient storage and manipulation of symmetric Cartesian tensors of arbitrary rank, and a general formula for the Cartesian gradients of one-dimensional interaction (kernel) potentials. The theory is applied to many-body interactions among water molecules. Permanent moments of the water molecule are computed up to the 9th order with quantum-chemistry software and their basis-set dependence is investigated. Response moments up to the 5th order are similarly investigated. Kernel potentials for electronic, nuclear and polarized interactions are suggested and compared to interaction energies from symmetry-adapted perturbation-theory. I discuss vibrational degrees of freedom and report on a novel method for fitting high rank moment tensors to a flexible geometry. The method is based on decomposition of the tensor into a sum of outer products of vectors, which are defined in the lab-frame by the molecular geometry. I show that the formalism, which is based on an asymptotic expansion, can give good results at all ranges.

The recent development of perovskite-based solar cells have shown a remarkably fast increase in power conversion efficiency making them a promising low-cost alternative to conventional cells. The most successful class of materials however, the lead-halide perovskites, are held back due to toxicity and stability issues significantly limiting their use. Because of this, the investigation of new, lead-free, light-absorber materials as a replacement is an important step towards improved solar cells. The focus of this licentiate thesis is the study of bismuth-based materials and their photovoltaic properties through electronic structure calculations. Specifically, the cubic-phase AgBi2I7 under gradual substitution of either bromine or antimony is investigated using density functional theory under periodic boundary conditions. This enables calculations of the system's energy levels and band structure. Furthermore, the energy variance of the employed model of the system is sampled with respect to its level of ion disorder to obtain a better understanding of the distribution of ions within the crystal. The materials are found to have good optical properties but comparatively low efficiencies. The introduced substitutions allow fine-tuning of the system's band gap and is shown to increase the overall performance of the solar cells. In addition, spin-orbit coupling effects are demonstrated to be important when treating these bismuth-based systems. The crystal structure is found to have a significant preference for separating its silver ions and cation vacancies.

Measurements of atomic and ionic data has been an active research area since the beginning of spectroscopic studies. The experimental data deduced from thesestudies are of great interest for our understanding of fundamental as well as applied physics. The metastability of certain energy levels has been used toexplain phenomena in widely different fields ranging from the principles of the laser to observations of forbidden spectral lines originating fromastrophysical objects. Eventhough measurements of radiative lifetimes have been carried out for many decades new interesting results are still found in theexplanation of phenomena observed in these studies. The technological development in the field of atomic physics has provided researchers with several toolswhich have opened up completely new possibilities in recent years. Atoms and ions can now be stored for long times which allows studies of extremely weakprocesses. In this thesis results from studies of weak radiative decays of metastable levels are presented. The measurements were carried out utilizing a laserprobing technique together with ions stored in the ion storage ring CRYRING at the Manne Siegbahn laboratory in Stockholm, Sweden. The longest radiativelifetime measured so far in a storage ring, 89 s in singly ionized barium, is presented along with a completely new method for determining extremelylong radiative lifetimes. The thesis also includes new interesting results from lifetime measurements in argon which revealed the unexpected importance of an E3 decay channel. This is to the best of our knowledge the first ever observation of an E3 transition rate of this magnitude in a singlycharged ion. All lifetime measurements are presented with complementary calculations by our collaborators at Université de Mons-Hainaut and Université de Liège, Belgium. The studies of BaII are also part of a collaboration with the Institute of solid state physics of the Bulgarian Academy of Sciences.