Kärnkraftsolyckan i Tjernobyl ledde till en spridning av radioaktiva ämnen över Europa och Sverige. År 2018 är det 32 år sedan kärnkraftsolyckan ägde rum och den enda radioaktiva isotopen som finns kvar i det svenska ekosystemet som följd av olyckan i en betydande mängd är Cs-137, på grund av dess 30-åriga halveringstid. Genom att bestämma aktiviteten hos svamp kan halten Cs-137 i mark uppskattas. Hösten 2018 kommer det tvärvetenskapliga massexperimentet Strålande jord att utföras i syfte att kartlägga denna halt i hela Sverige. Syftet med detta examensarbete var att nå resultat som är användbara vid aktivitetsbestämning av svamp. Ett numeriskt verktyg för analys av data ifrån gammaspektroskopi har konstruerats. Två metoder för att beräkna händelser (counts) i energitoppar i gammaemissionsspektra har formulerats och varit byggstenar för det vidare arbetet. Under arbetets gång har följande bestämts: effektiviteten hos en high purity germanium (HPGe) detektor, aktiviteten hos två svampprover, attenueringskoeffcienten av 662 keV-gamma för samma svampprover samt för vatten. För att kunna approximera en burk med svamp som en isotropt strålande punktkälla och få goda resultat behöver aktivitetsmätningarna göras med ett långt avstånd mellan provet och detektorn. Att mätningar måste göras på ett långt avstånd gör att approximationen bara är lämplig för ett svampprov med hög aktivitet, vilket blev tydligt i detta examensarbete då aktiviteten hos ett lågaktivt svampprov inte kunde bestämmas med god statistik trots att enskilda mätningar gjordes under närmare en veckas tid. Systematiska fel har inte tagits hänsyn till i detta arbete, utan enbart statistisk osäkerhet. / The nuclear disaster in Chernobyl brought radioactive substances over Europe and Sweden. In 2018 it has passed 32 years since the disaster and the only radioactive isotope that reamins in the swedish ecosystem at a signicant level is Cs-137. By determining activity of mushroom, the amount of Cs-137 in the ground can be estimated. In the fall of 2018, the interdisciplinary mass-experiment Strålande jord will take place with the purpose to map this amount all over Sweden. The purpose of this work was to reach results that could be of use when determining the activity of mushroom. A numerical tool for analysing data from gamma spectroscopy has been constructed. Two different methods for calculating counts in energy peaks from gamma emission spectra have been made and have been the basis for the further work. During this work the following has been determined: The efficiency of a high purity germanium (HPGe) detector, the activity of two different mushroom samples, the attenuation coefficient of gamma at 662 keV for these samples and for water. In order to be able to approximate a can filled with mushroom as an isotropic radiating point source and get accurate results, the activity measurements need to be carried out with a great distance between the sample and the detector. A consequence of this is that this approximation is only suitable for high-activity mushroom, which became evident when the activity of a low-activity mushroom could not be decided with decent statistics even though single measurements were carried out in almost a weeks time. Systematic errors are not considered during this work, only statistical uncertainties.

A majority of research within the field of energetic materials have been centered around the stable crystalline phase, whilst there has been less about the amorphous phase and the implications of these types of material. In this study, Molecular Dynamics simulations with the General Amber Force Field (GAFF) is used to predict fundamental properties of the nitramine explosives HMX and CL-20 in the amorphous phase. Amorphous structures are obtained by compressing a molecular gas to 4 GPa followed by relaxation and equilibration. The simulations indicate that the amorphous phases of HMX and CL-20 have lower densities than the corresponding crystal phases, 12.7% and 7.3% respectively. Both HMX and CL-20 was found to compress more easily when subject to external pressure, the difference was most significant for HMX.As a second part of this study an amorphous composition of CL-20/HMX/Polyvinylacetate(PVAc) (50/45/5 -wt%) was studied. This was obtained by compressing a molecular gas to varying pressures followed by relaxation and equilibration. Results indicate that the simulated density around 1.64 [g/cm3 ] fall close to experimental observations of 1.7 [g/cm3 ]. The density was observed to not vary significantly for pressures higher than 0.4 [GP a] in accordance to experimental data.

Ruthenium complexes has been geometrically optimized with different combinations of basis sets. Using single point calculation, the Density of States and partial Density of States has been calculated. RuIII-OH2 experienced a shift towards higher binding energies. The Ru atom plays a vast role in the contribution to the HOMO level of each complex, dominating in RuII-OH2. The nitrogen atom gives a small contribution for each complex in the HOMO region except for RuII-OH2 where it only appears at higher binding energies. The energy difference between RuII-OH2 and RuIII-OH/RuIV-O is about 1.1 eV whereas it experimentally is shown to be around 1.5 eV for the same complexes.

Optical frequency comb spectroscopy (OFCS) combines two previously exclusive features, i.e., wide optical bandwidth and high spectral resolution, enabling precise measurements of entire molecular bands and simultaneous monitoring of multiple gas species in a short measurement time. Moreover, the equidistant mode structure of frequency combs enables efficient coupling of the comb power to enhancement resonant cavities, yielding high detection sensitivities. Different broadband detection methods have been developed to exploit the full potential of frequency combs in spectroscopy, based either on Fourier transform spectroscopy or on dispersive elements.There have been two main aims of the research presented in this thesis. The first has been to improve the performance of mechanical Fourier transform spectrometers (FTS) based on frequency combs in terms of sensitivity, resolution and spectral coverage. In pursuit of this aim, we have developed a new spectroscopic technique, so-called noise-immune cavity-enhanced optical frequency comb spectroscopy (NICE-OFCS), and achieved a shot-noise-limited sensitivity and low ppb (parts-per-billion, 10−9) CO2 concentration detection limit in the near-infrared range using commercially available components. We have also realized a novel method for acquisition and analysis of comb-based FTS spectra, a so-called sub-nominal resolution method, which provides ultra-high spectral resolution and frequency accuracy (both in kHz range, limited only by the stability of the comb) over the broadband spectral range of the frequency comb. Finally, we have developed an optical parametric oscillator generating a frequency comb in the mid-infrared range, where the strongest ro-vibrational molecular absorption lines reside. Using this mid-infrared comb and an FTS, we have demonstrated, for the first time, comb spectroscopy above 5 μm, measured broadband spectra of several species and reached low ppb detection limits for CH4, NO and CO in 1 s.The second aim has been more application-oriented, focused on frequency comb spectroscopy in combustion environments and under atmospheric conditions for fast and sensitive multispecies detection. We have demonstrated, for the first time, cavity-enhanced optical frequency comb spectroscopy in a flame, detected broadband high temperature H2O and OH spectra using the FTS in the near-infrared range and showed the potential of the technique for flame thermometry. For applications demanding a short measurement time and high sensitivity under atmospheric pressure conditions, we have implemented continuous-filtering Vernier spectroscopy, a dispersion-based spectroscopic technique, for the first time in the mid-infrared range. The spectrometer was sensitive, fast, robust, and capable of multispecies detection with 2 ppb detection limit for CH4 in 25 ms. / Optisk frekvenskamspektroskopi (OFCS) kombinerar två tidigare icke förenliga egenskaper, dvs. ett brett optiskt frekvensområde med en hög spektral upplösning, vilket möjliggör noggranna mätningar av hela molekylära absorptionsband och detektion av flera gaser samtidigt med en kort mättid. Eftersom frekvenskammar har en regelbunden struktur med jämnt separerade laser moder kan man effektivt koppla kammen till en optisk kavitet och därmed möjliggöra frekvenskamsdetektion med hög känslighet. Olika metoder har utvecklats för att utnyttja frekvenskammarnas fulla potential för spektroskopi, baserad på antingen Fouriertransform-spektroskopi eller dispersiva element.Forskningen som presenteras i denna avhandling har haft två huvudmål. Det första har varit att förbättra prestandan hos mekaniska Fourier-transformspektrometrar (FTS) baserat på frekvenskammar med avseende på känslighet, upplösning och spektral täckning. I strävan efter detta har vi utvecklat en ny spektroskopisk teknik, benämnd brusimmun kavitetsförstärkt optisk frekvenskamspektroskopi (NICE-OFCS), och uppnått en hagelbrusbegränsad känslighet och detektionsgränser ner till låga ppb koncentrationer (miljarddelar, 10−9) för CO2 i det när-infraröda frekvensområdet enbart med användning av kommersiellt tillgängliga komponenter. Vi har också utvecklat en ny metod för insamling och analys av kambaserade FTS-spektra, som betecknas ha sub-nominell upplösning. Metoden gör det möjligt att uppnå ultrahög spektral upplösning och hög frekvensnoggrannhet (båda i kHz-området, endast begränsad av kammens stabilitet) över kammens hela frekvensområde. Slutligen har vi utvecklat en optisk parametrisk oscillator som genererar en frekvenskam i det mid-infraröda frekvensområdet, där de starkaste rotations-vibrationsmolekylära absorptionslinjerna finns. Med hjälp av denna kam och en FTS har vi för första gången demonstrerat frekvenskamspektroskopi över 5 μm. Vi har detekterat bredbandsspektra av flera molekylära gaser och har, för mättider på 1 s, uppnått detektionsgränser ner till låga ppb halter för CH4, NO och CO.Det andra syftet har varit mer applikationsorienterat: att använda frekvenskamspektroskopi i förbränningsmiljö och under atmosfäriska förhållanden för snabb och känslig multiämnesdetektion. Vi har för första gången demonstrerat kavitetsförstärkt optisk frekvenskamspektroskopi i en flamma, där vi har detekterat högtemperaturspektra av H2O och OH i det när-infraröda området med användning av FTS och visat teknikens potential för termometrisk karakterisering av flammor. För applikationer som kräver en kort mättid och hög känslighet under atmosfäriska förhållanden har vi utvecklat ett detektionssystem baserat på Vernier-spektroskopi med kontinuerlig filtrering, vilket är en dispersionsbaserad teknik, för första gången i det mid-infraröda frekvensområdet. Det befanns att spektrometern var känslig, snabb, robust och kapabel till multiämnesdetektion med en detektionsgräns på 2 ppb för CH4 för korta mättider (25 ms).

The Optical Frequency Comb Spectroscopy (OFCS) Group at the Department of Physics at Umeå University develops new techniques for extremely high sensitivity trace gas detection, non invasive temperature measurements, and other applications of OFCS. Their setup used primarily for trace gas detection contains several components that have been developed in-house, including a Fourier Transform Spectrometer (FTS) and an auto-balancing detector. This is the one used in this thesis work and it includes a high frequency data acquisition card (DAC) recording interferograms in excess of 10^7 double-precision floating point samples per sweep of the FTS's retarder. For acquisition and analysis to be possible in both directions of the retarder the interferograms needs to be analysed in a sub-second timeframe, something not possible with the present software. The aim of this thesis work has thus been to develop a system with optimized analysis implementations in MATLAB. The latter was a prerequisite from the group to ensure maintainability, as all members are well acquainted with it.Fulfilling its primary purpose MATLAB performs vector and matrix computations quite efficiently, has mostly fully mutable datatypes, and with recent just-in-time (JIT) compilation optimizations vector resizing performance has improved to what in many instances is perceived as equivalent to preallocated variables. This memory management abstraction, however, also means that explicit control of when arguments are passed by value or by reference to a function is not officially supported. The following performance ramifications naturally increase with the size of the data sets (N) passed as arguments and become quite noticeable even at moderate values of N when dealing with data visualization, a key function in system. To circumvent these problems explicit data references were implemented using some of the undocumented functions of MATLAB's libmx library together with a custom data visualization function.The main parts of the near real time interferogram analysis are resampling and a Fourier transformation, both of which had functionally complete but not optimized implementations. The minimal requirement for the reimplementation of these were simply to improve efficiency while maintaining output precision.On experimentally obtained data the new system's (DAQS) resampling implementation increased sample throughput by a factor of 19 which in the setup used corresponds to 10^8 samples per second. Memory usage was decreased by 72% or in terms of the theoretical minimum from a factor 7.1 to 2.0. Due to structural changes in the sequence of execution DAQS has no corresponding implementation of the reference FFT function as the computations performed in it have been parallelized and/or are only executed on demand, their combined CPU-time can however in a worst-case scenario reach 75% of that of the reference. The data visualization performance increase (compared to MATLAB's own, as the old system used LabVIEW) depends on the size in pixels of the surface it is visualized on and N, decreasing with the former and increasing with the latter. In the baseline case of a default surface size of 434x342 pixels and N corresponding to one full sweep of the FTS's retarder DAQS offers a 100x speed-up to the Windows 7 version of MATLAB R2014b's plot.In addition to acquiring and analyzing interferograms the primary objectives of the work included tools to configure the DAC and controlling the FTS's retarder motor, both implemented in DAQS.Secondary to the above was the implementation of acquisition and analysis for both directions of the retarder, a HITRAN reference spectra generator, and functionality to improve the user experience (UX). The first, though computation time allows for it, has not been implemented due to a delay in the DAC-driver. To provide a generic implementation of the second, the HITRAN database was converted from the text-based format it is distributed in to a MySQL database, a wrapper class providing frequency-span selection and the absorption spectra generation was developed together with a graphical front-end. Finally the improved UX functionality mainly focused on providing easy-access documentation of the properties of the DAC.In summation, though the primary objectives of optimizing the data analysis functions were reached, the end product still requires a new driver for the DAC to provide the full functionality of the reference implementation as the existing one is simply too slow. Many of DAQS' components can however be used as stand-alone classes and functions until a new driver is available. It is also worth mentioning that National Instruments (NI), the DAC vendor, has according to their technical support no plans to develop native MATLAB drivers as MathWorks will not sell them licenses.

This thesis presents the synthesis methods and the characterizations of magnetic Fe3O4 nanoparticles, silica spheres with Fe3O4 nanoparticles embedded, and three dimensional magnetic photonic crystals (MPCs) prepared from the spheres. The structure, material composition, magnetic and optical properties, photonic band gaps (PBGs), as well as how these properties depend on the concentration of the magnetic nanoparticles, are investigated by X-ray diffraction (XRD), scanning electron microscopy (SEM), vibrating sample magnetometer (VSM), superconducting quantum interference device (SQUID), Faraday rotation (FR) and optical spectrophotometers. Well-organized, face center cubic (fcc)-structured, super-paramagnetic 3D MPCs have been obtained and their PBGs are investigated through optical spectra. Fe3O4 nanoparticles are synthesized by standard co-precipitation method and a rapid mixing co-precipitation method with particle size varied from 6.6 nm to 15.0 nm at different synthesis temperature (0°C ~ 100°C). The obtained Fe3O4 nanoparticles, which show crystalline structure with superparamagnetic property, are embedded into silica spheres prepared at room temperature through a sol-gel method using the hydrolysis of tetraethyl orthosilicate (TEOS) in a base solution with different concentrations. By controlling the synthesis conditions (e.g., chemicals, the ratio of chemicals and stirring time), different size of MPC spheres in range of 75 nm to 680 nm has been obtained in a narrow distribution. The sphere suspensions in ethanol are dropped on glass substrate in the permanent magnetic field to achieve well organized 3D MPCs with (111) triangular close packed crystal plane of fcc structure parallel to the surface of substrate. From the transmission & forward scattering spectra (TF), five PBGs have been distinguished for these MPCs and they are defined as 1st, 2nd, 3rd, 4th and 5th PBGs according to the order of peaks that appear in mathematic fitting analysis. The positions (peak wavelengths) of PBGs show sphere size dependence: with the increase of the sphere size, they increase linearly. Comparing with pure SiO2 PCs at certain sphere size, the positions of PBGs for MPCs containing moderate Fe3O4 conc. (4.3 wt. %) are at longer wavelengths. On increasing the Fe3O4 conc., however, the PBGs shift back to shorter wavelength. The PBGs shift to longer or shorter wavelength is due to the combined effect of refractive index n increasing, as well as the increase of refractive index difference Δn, which are caused by the embedded Fe3O4 nanoparticles. The transmission spectra (T) with varied incidence angle of p- and s- polarized light are studied, obtaining angular dependent and polarization sensitive PBGs. It is found that with the increase of the incidence angle, the 1st PBGs shift to shorter wavelength while the 3rd ones shift to longer wavelength. High Fe3O4 conc. MPCs (6.4 wt. %) show enhancement of this angular dependence. It is also found that the PBGs show dependence on the polarize direction of incident light. Normally, at a certain incidence angle the PBGs sift more for p- polarized incident light than for s-polarized light with respect to normal incidence. This polarized dependence can also be enhanced for high Fe3O4 conc. MPCs. With a high concentration of Fe3O4 nanoparticles, the polarization sensitivity of p- and s- increased. These PBG properties indicate applications of 3D MPCs as functional optical materials, coatings, wavelength and polarization fibers for fiber optical communications devices and dielectric sensors of magnetic field, etc.. / QC 20110224

When a nuclear explosion occurs certain radionuclides are emitted, notably xenon. Due to the fact that xenon is a noble gas, it is hard to contain and can therefore be detected far from the explosion site. There are four isotopes of xenon that are of interest in the detection of a nuclear explosion: 131mXe, 133mXe, 133Xe and 135Xe. By constantly measuring the amount of these isotopes in the air, changes in the concentration in an indication that a nuclear explosion has occurred. In this thesis a detector was modelled in GEANT4 and focuses on one kind of noble gas detector: SAUNA - the Swedish Automatic Unit for Noble gas Acquisition. SAUNA uses the coincidence technique in order to determine the concentration of xenon there is in the air. By using the coincidence technique, it is possible to reduce the impact of the background radiation and therefore increase the efficiency of the detector. 133Xe has a coincidence when it first undergoes beta decay, with an endpoint energy of 346 keV, and then emits a 80 keV gamma particle. 135Xe has also a dual coincidence, a beta decay with an endpoint energy of 910 keV together with a 250 keV gamma-ray. However both these isotopes have a triple coincidence decay that also can be exploited: for 133Xe, a beta particle with endpoint energy of 346 keV, a 30 keV X-ray and a 45 keV conversion electron, while for 135Xe there is instead of the gamma particle a 30 keV X-ray and a 214keV conversion electron that can be emitted together with the beta particle. The 30 keV X-ray together with the beta particle for 133Xe can also be used as a dual coincidence, in that case the conversion electron is ignored. For 133Xe, when a beta particle, a 45 keV conversion electron, and a 30 keV X-ray are emitted, the model was able to detect all three particles in 69.2% ± 0.1 of the cases. However, when only the particles with a detected energy within a 5 keV interval of their generated energies are considered to be in coincidence, then for 133Xe triple coincidence occurs in 22.9% ± 0.2 of the cases. For 135Xe the model was able to detect the triple coincidence (between a beta, 214 keV CE and 30 keV X-ray) in 63.5% ± 0.1 of the cases. This work shows that adding another particle in a coincidence reduces the chance to detect the coincidence. The positive effect of adding another particle in a coincidence is that the minimum detectable concentration of xenon should be smaller. The goal for future detectors should be to make it possible for the detector to take advantage of the triple coincidences but at the same time be also able to use the dual coincidences.

One of the major challenges hindering advancement of quantum computing is the sensitive nature of the physical systems used to build a quantum computer. One suggestion for improving reliability is a particular type of logic gates, based on Berry's geometric phase, showing improved robustness to external disturbance of the quantum system over the course of a calculation. Such logic gates have previously been shown for the smallest possible two-level qubits. Using the method of adiabatic shortcut we endevour to discover similarly realistic and robust logic gates for units of quantum information in higher dimensions. The example shown in this paper discusses three-level qutrits, but is expected to apply to theoretically unlimited higher dimensions since new geometric complications are expected to arise primarily when moving from a two-level to a multi-level problem.  We here present a set of primitive single-qutrit gates able to perform universal quantum computations if supplemented by a two-qutrit gate. We also present a set of condensed single-qutrit gates for commonly needed operations. By detailing the underlying mathematical framework, relying on the multi-dimensional generalisation of Berry's phase describing the time evolution of degenerate quantum states, we also suggest an easily scalable geometric interpretation of quantum gates in higher dimensions along with visual representation of logic gates using parameters of the physical system to sequentially unlock and manipulate subspaces of the quantum information unit.

The prime objectives of contrast agents in Magnetic Resonance Imaging(MRI) is to accelerate the relaxation rate of the solvent water protons in the surrounding tissue. Paramagnetic relaxation originates from dipole-dipole interactions between the nuclear spins and the fluctuating magnetic field induced by unpaired electrons. Currently Gadolinium(III) chelates are the most widely used contrast agents in MRI, and therefore it is incumbent to extend the fundamental theoretical understanding of parameters that drive the relaxation mechanism in these complexes. Traditionally the Solomon-Bloembergen-Morgan equations have been utilized to describe relaxation times in terms, primarily of the Zeeman interaction, which is the splitting of degenerate energy levels due to an applied magnetic field. However, in compounds such as Gadolinium(III) complexes with total electron spins higher than 1 (in this case S=7/2) other interactions such as the Zero-Field Splitting(ZFS) play a significant role. ZFS is the splitting of degenerate energy levels in the absence of an external magnetic field. For this purpose, the current research delves into an understanding of the relaxation process, focusing on ZFS in various complexes of interest, using quantum chemical methods as well as molecular dynamic simulations.

The application of different analytical techniques is fundamental in forensic drug analysis. In the wake of the occurrence of large numbers of new psychoactive substances possessing similar chemical structures as already known ones, focus has been placed on applied criteria for their univocal identification. These criteria vary, obviously, depending on the applied technique and analytical approach. However, when two or more substances are proven to have similar analytical properties, these criteria no longer apply, which imply that complementary techniques have to be used in their differentiation. This work describes the synthesis of some structural analogues to synthetic cannabinoids and cathinones based on the evolving patterns in the illicit drug market. Six synthetic cannabinoids and six synthetic cathinones were synthesized, that, at the time for this study, were not as yet found in drug seizures. Further, a selection of their spectroscopic data is compared to those of already existing analogues; mainly isomers and homologues. The applied techniques were mass spectrometry (MS), Fourier transformed infrared (FTIR, gas phase) spectroscopy and nuclear magnetic resonance (NMR) spectroscopy. In total, 59 different compounds were analyzed with the  selected techniques. The results from comparison of spectroscopic data showed that isomeric substances may in some cases be difficult to unambiguously identify based only on their GC-MS EI spectra. On the other hand, GC-FTIR demonstrated more distinguishable spectra. The spectra for the homologous compounds showed however, that the GC-FTIR technique was less successful compared to GC-MS. Also a pronounced fragmentation pattern for some of the cathinones was found. In conclusion, this thesis highlights the importance of using complementary techniques for the univocal identification of synthetic cannabinoids and cathinones. By increasing the number of analogues investigated, the more may be learnt about the capabilities of different techniques for structural differentiations, and thereby providing important identification criteria leading to trustworthy forensic evidence.