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Thesis (MSc)--Stellenbosch University, 2011. / ENGLISH ABSTRACT: In the current design of the high temperature gas cooled reactor, a small fraction of coated fuel particles will be defective. Hence, 110Ag may be released from the fuel spheres into the coolant gas (helium) and plate out on the cooler surfaces of the main power system. This poses a radiation risk to operating personnel as well as general public. The objectives of this thesis were to design and construct an apparatus in which silver-109 atoms may be produced and deflected in an inhomogeneous and homogeneous magnetic field, compare experimental and theoretical results, and make a recommendation based on the findings of this thesis to the idea of removing silver-110 atoms from the helium fluid by deflecting them with an inhomogeneous magnetic field onto target plates situated on the inner perimeter of a helium pipe. The experimental results for the deflection of the collimated Ag- atoms with the round-hole collimators showed a deflection of 1.77° and 2.05° of the Ag- atoms due to an inhomogeneous magnetic field when the target plate was positioned 13 and 30 mm away from the magnet, respectively. These values were considerably greater than 0.01° and 0.02° that were calculated for the average velocity of atoms, v = 500 m/s. The case where Ag- atoms were collimated with a pair of slits and the target plate positioned 13mm away from the magnet showed the following: An inhomogeneous magnetic field changes the rectangular shape of the beam to a roughly elliptical shape. The beam of Ag- atoms was not split into two separate beams. This was caused by the beam of Ag- atoms consisting of atoms travelling at different speeds. The maximum deflection of Ag- atoms was 1.16° in the z direction and 1.12° in the x direction. These values were also significantly greater than 0.01 mm calculated at v = 500 m/s. This huge difference between the theoretical and experimental results raised a conclusion that the size of each Ag deposit depended mostly on the exposure time that was given to it. It was noticed that the beam of Ag- atoms was not split into two separate beams, in both cases. The conclusion was that the technique of removing Ag- atoms from the helium stream by means of an inhomogeneous magnetic field may not be effective. This is due to the inability of the inhomogeneous magnetic field to split the beam of Ag- atoms into two separate beams in a vacuum of ~10-5 mbar. It would be even more difficult for an inhomogeneous magnetic field to split the beam of Ag- atoms in helium, due to the Ag- atoms having a shorter mean free path in helium compared to a vacuum. / AFRIKAANSE OPSOMMING: In die huidige ontwerp van die hoë temperatuur gas afgekoelde reaktor, is 'n klein fraksie van omhulde brandstof deeltjies foutief. 110Ag kan dus vrygestel word vanaf die brandstof sfere in die verkoelingsgas (helium) wat dan op die koeler oppervlaktes van die hoofkragstelsel presipiteer. Hierdie 110Ag deeltjies hou 'n bestraling risiko vir die bedryfpersoneel sowel as vir die algemene publiek in. Die doelwitte van hierdie verhandeling is eerstens om 'n apparaat te ontwerp en konstrueer wat silwer-109 atome produseer en nie-homogene en homogene magnetiese velde deflekteer,. Tweedens om die eksperimentele en teoretiese resultate met mekaar te vergelyk. Derdens om 'n aanbeveling te maak gebasseer op die bevindinge van hierdie verhandeling rakende die verwydering van silwer-110 atome uit die helium vloeistof deur hulle met 'n nie-homogene magneetveld te deflekteer op die teikenplate binne-in 'n helium pyp. Die eksperimentele resultate vir die defleksie van die gekollimeerde Ag-atome met die ronde gat kollimators toon ‘n defleksie van 1.77° en 2.05° van die Ag-atome as gevolg van ‘n nie-homogene magneetveld wanneer die teikenplaat 13mm en 30mm, onderskeidelik, vanaf die magneet geposisioneer is. Hierdie waardes is aansienlik groter as die teoretiese defleksies van 0.01° en 0.02o wat bereken is vir ‘n gemiddelde snelheid van 500 m/s vir die atome. Die geval waar Ag-atome met 'n paar splete gekollimeer is en die teikenplaat 13 mm weg van magneet geposisioneer is, is die volgende resultate verkry: 'n nie-homogene magneetveld verander die reghoekige vorm van die bondel na 'n rowwe elliptiese vorm. Die bondel Ag-atome is nie volkome twee afsonderlike bundels verdeel nie. Dit is omdat die bondel van Ag-atome bestaan uit atome wat teen verskillende snelhede beweeg. Die maksimum defleksie van Ag-atome is 1.16° in die z-rigting en 1.12° in die x-rigting. Hierdie waardes is ook aansienlik groter as 0.01° bereken teen 500 m/s. Hierdie groot verskil tussen die teoretiese en eksperimentele resultate dui daarop dat die grootte van elke Ag neerslag grootliks afhanklik is van die blootstellingstyd wat daaraan gegee is. Daar is vasgestel dat die straal van Ag-atome in beide gevalle nie in twee afsonderlike bondels verdeel nie. Die gevolgtrekking is dat die tegniek van die verwydering van Ag-atome uit die helium stroom deur middel van 'n nie-homogene magneetveld nie effektief is nie. Dit is te wyte aan die onvermoë van die nie-homogene magneetveld om die bondel Ag-atome te verdeel in twee afsonderlike bondels in 'n vakuum van ~ 10-5 mbar. Dit sou selfs nog moeiliker vir 'n nie-homogene magnetiese veld wees om die bundel Ag-atome in helium te verdeel, weens die korter gemiddelde beskikbare pad van Ag-atome in helium wanneer dit met 'n vakuum vergelyk word.

Neste trabalho apresentamos os primeiros resultados sobre medida do tempo de vida de estados de Rydberg utilizando átomos frios confinados em uma armadilha magneto-optica de 85Rb. Medidas de tempo de vida de estados altamente excitados são importantes para o teste de teorias modernas sobre interação átomo-vácuo; desta forma medidas precisas são necessárias. A utilização de átomos frios apresenta várias vantagens quando comparadas com técnicas convencionais. Entre elas podemos citar a possibilidade de observação do sistema atômico por longos períodos (>100 &#181;s), e o controle da densidade de forma eficiente para evitar a manifestação de efeitos indesejáveis (colisões, superradiância) que limitam a precisão da medida. Apresentamos a medida do tempo de vida do estado 27D e 38S e comparamos os resultados experimentais com previsões teóricas de diferentes modelos. Algumas discrepâncias são observadas, o que reforça a necessidade da obtenção de um conjunto maior de medidas incluindo outros níveis para indicar qual modelo teórico é mais próximo da realidade. / In this work we present our first results on lifetime measurement of Rydberg states using cold atoms held in a magneto-optical trap of 85Rb. Lifetime measurements of highly excited states are important for testing modern theories on atom-vaccum interaction, therefore precise measurements are required. The use of cold atoms presents some advantage when compared with conventional techniques. Among them we cam point out the possibility of atomic observation for long periods of time (<100 &#181;s), the atomic density control in order to avoid undesired effects (such collisions and superradiance) which can limit the measurement precision. We present the lifetime measurement of 27D and 38S states and compared the experimental results with theoretical prediction using different models. Some discrepancies are observed, which indicates the need of a large set of measurement for other states in order to indicate the best model.

A transparência eletromagneticamente induzida (EIT) atraiu bastante atenção no campo da física atômica por suas possíveis aplicações em informação quântica. No entanto, processos transientes em condição de EIT não foram tão largamente estudados. Nesse trabalho, investigamos átomos frios de rubídio sob condição de EIT, num estado transiente. Utilizando espectroscopia de correlação de ruído, que é uma técnica mais sensível que uma espectroscopia de intensidade média, investigamos a resposta atômica assimétrica para uma varredura crescente ou decrescente na frequência do feixe de prova do sistema de Lambda-EIT. A observação dessa assimetria, que não podia ser explicada pelas previsões teóricas baseadas nas equações de Bloch para o átomo de 3-níveis, modelo até então utilizado, nos lançou numa busca pelas possíveis causas desse efeito enigmático. Logo, várias hipóteses foram formuladas, acarretando uma larga exploração experimental, incluindo o ângulo entre os feixes de EIT, dessintonia, potência e direção de incidência do rebombeio. Além disso, espectros no domínio do tempo foram estudados, para entender a evolução temporal do sistema para o estado estacionário. Paralelamente ao experimento, desenvolvemos novos modelos teóricos. Nossa mais recente abordagem teórica modela o sistema como um átomo de 5-níveis, nos quais 3 níveis são referentes ao sistema Lambda e os outros dois são os níveis acoplados pelo rebombeio. Ainda mais, consideramos também as forças óticas no sistema. Esse modelo obteve bom acordo com os dados experimentais, para espectroscopia de intensidade média. / The electromagnetic induced transparency (EIT) has attracted a lot of attention since its applications in quantum information were discovered. However, transient dynamics in this context were not as well explored. Here, we present a study of a cold rubidium ensemble under electromagnetic induced transparency (EIT), during a transient interaction. Using noise correlation spectroscopy, which is a more sensitive technique than a mean intensity spectroscopy, we investigated an asymmetric atomic response to an increasing or decreasing frequency scanning of the probe beams in the Lambda-EIT system. The observation of this asymmetry, which could not be explained by the theoretical predictions based on the Bloch equations for 3-level atom, the previously used model, launched us in a search for possible causes of this enigmatic effect. Straightforward, several hypotheses were formulated, resulting in a wide experimental exploration, including parameters as the angle between the EIT beams, detuning, power and direction of incidence of the repump beam. In addition, spectra in the time domain were studied in order to understand the evolution of the system to the steady-state. Parallel to the experiment, we developed new theoretical models. Our latest theoretical approach models the system as an atom of 5-levels in which 3 levels are related to the Lambda system and the other two levels are coupled by the repump. Moreover, we also consider the optical forces in the system. This model has obtained good agreement with the experimental data, for mean intensity spectroscopy.

Neste trabalho, estudamos colisões entre átomos de Rydberg ultrafrios em uma amostra atômica de alta densidade aprisionada em uma armadilha óptica de dipolo (AOD) tipo QUEST (Quasi Electrostatic Trap). Nossos objetivos incluíam testar a manifestação de fenômenos de muitos corpos bem como estudar efeitos de anisotropia nos processos colisionais envolvendo dois corpos. Para isso, escolhemos o processo colisional descrito por 5/2+5/2(+2)3/2+(2)7/2 no intervalo de 37 &le; &le;47. O processo foi estudado na ausência e presença de campo elétrico estático, originando as ressonâncias Förster. Os resultados mostram que mesmo em alta densidade atômica o processo de dois corpos domina a interação, apesar da clara manifestação do bloqueio dipolar. Após modificações na montagem experimental, estudamos um dos picos da ressonância Förster 375/2+375/2393/2+357/2 em função da direção e amplitude em relação ao eixo longitudinal da AOD. Discutimos os resultados e os desafios futuros do experimento. / In this paper, we study collisions between ultracold Rydberg atoms in a high density atomic sample trapped in an optical dipole trap (ODT), type QUEST (Quasi Electrostatic Trap). Our goals included testing the manifestation of many-body phenomena and to study anisotropy effects in collisional processes involving two Rydberg atoms. In order to do this, we have chosen the collision process described by 5/2+5/2(+2)3/2+(2)7/2 in the range of 37 &le; &le;47. The process was studied in the presence and absence of a dc static electric field, also known as Förster resonances. The results show that even at high atomic density, two-body interaction dominates de process, despite the clear manifestation of Rydberg blockade. After several improvements in our experimental setup, we have studied also a Förster resonance peak 375/2+375/2393/2+357/2 as a function of the magnitude of the dc static electric field as well as the angle between this field and the longitudinal axis of the ODT. We discuss the results and future challenges of the experiment.

Neste trabalho, descrevemos a construção de uma armadilha óptica de dipolo, tipo Quest, para átomos de Rydberg utilizando um laser de CO2 de alta potência. A amostra aprisionada apresenta aproximadamente 3 &times; 106 átomos de 85Rb numa densidade 4 &times; 1011 átomos/cm3, em temperaturas da ordem 30 &micro;K. O tempo de vida da armadilha é da ordem de 200 ms. Neste sistema, observamos a fotoionização dos estados de Rydberg devido ao laser de CO2 em 10, 6 &micro;m, contudo fomos incapazes de quantificá-lo. Além disso, medimos o tempo de vida do estado 37D do Rb na armadilha de dipolo, o resultado foi compatível ao encontrado na literatura. Em suma, o sistema esta operante para experimentos mais complexos. / In this work, we describe the implementation of a QUEST dipole trap for Rydberg atoms using a CO2 high power laser. The trapped atomic sample has approximately 3 &times; 106 85Rb atoms, at a density of 4 &times; 1011 atoms/cm3 and a temperature of about 30 &micro;K. The trap lifetime is about 200 ms. We observed photoionization of the Rydberg states due to the CO2 laser at 10, 6 &micro;K, however we were unable to quantify it. Furthermore, we measured the 37D state lifetime of the Rb in the dipole trap, the experimental result was in agreement with the literature. In summary, the system is fully operating for more complex experiments.

Force fields have been an integral part of computational chemistry for decades, providing invaluable insight and facilitating the better understanding of biomolecular system behaviour. Despite the many benefits of a force field, there continue to be deficiencies as a result of the classical architecture they are based upon. Some deficiencies, such as a point charge electrostatic description instead of a multipole moment description, have been addressed over time, permitted by the ever-increasing computational power available. However, whilst incorporating such significant improvements has improved force field accuracy, many still fail to describe several chemical effects including polarisation, non-covalent interactions and secondary/tertiary structural effects. Furthermore, force fields often fail to provide consistency when compared with other force fields. In other words, no force field is reliably performing more accurately than others, when applied to a variety of related problems. The work presented herein develops a next-generation force field entitled FFLUX, which features a novel architecture very different to any other force field. FFLUX is designed to capture the relationship between geometry and energy through a machine learning method known as kriging. Instead of a series of parameterised potentials, FFLUX uses a collection of atomic energy kriging models to make energy predictions. The energies describing atoms within FFLUX are obtained from the Interacting Quantum Atoms (IQA) energy partitioning approach, which in turn derives the energies from the electron density and nuclear charges of topological atoms described by Quantum Chemical Topology (QCT). IQA energies are shown to provide a unique insight into the relationship between geometry and energy, allowing the identification of explicit atoms and energies contributing towards torsional barriers within various systems. The IQA energies can be modelled to within 2.6% accuracy, as shown for a series of small systems including weakly bound complexes. The energies also allow an interpretation of how an atom feels its surrounding environment through intra-atomic, covalent and electrostatic energetic descriptions, which typically are seen to converge within a ~7 - 8 A horizon radius around an atom or small system. These energy convergence results are particularly relevant to tackling the transferability theme within force field development. Where energies are seen to converge, a proximity limit on the geometrical description needed for a transferable energy model is defined. Finally, the FFLUX force field is validated through successfully optimising distorted geometries of a series of small molecules, to near-ab initio accuracy.

Neste trabalho apresentamos os primeiros resultados sobre medida do tempo de vida de estados de Rydberg utilizando átomos frios confinados em uma armadilha magneto-optica de 85Rb. Medidas de tempo de vida de estados altamente excitados são importantes para o teste de teorias modernas sobre interação átomo-vácuo; desta forma medidas precisas são necessárias. A utilização de átomos frios apresenta várias vantagens quando comparadas com técnicas convencionais. Entre elas podemos citar a possibilidade de observação do sistema atômico por longos períodos (>100 &#181;s), e o controle da densidade de forma eficiente para evitar a manifestação de efeitos indesejáveis (colisões, superradiância) que limitam a precisão da medida. Apresentamos a medida do tempo de vida do estado 27D e 38S e comparamos os resultados experimentais com previsões teóricas de diferentes modelos. Algumas discrepâncias são observadas, o que reforça a necessidade da obtenção de um conjunto maior de medidas incluindo outros níveis para indicar qual modelo teórico é mais próximo da realidade. / In this work we present our first results on lifetime measurement of Rydberg states using cold atoms held in a magneto-optical trap of 85Rb. Lifetime measurements of highly excited states are important for testing modern theories on atom-vaccum interaction, therefore precise measurements are required. The use of cold atoms presents some advantage when compared with conventional techniques. Among them we cam point out the possibility of atomic observation for long periods of time (<100 &#181;s), the atomic density control in order to avoid undesired effects (such collisions and superradiance) which can limit the measurement precision. We present the lifetime measurement of 27D and 38S states and compared the experimental results with theoretical prediction using different models. Some discrepancies are observed, which indicates the need of a large set of measurement for other states in order to indicate the best model.