Per- and polyfluoroalkyl substances (PFAS) are a group of highly fluorinated compounds which comprises of more than 4700 substances. A smaller number of those substances is rou-tinely measured, usually the short (C4-C7) and long chain PFAS (>C7). Detection of PFAS in different water matrices including wet precipitation have been done previously in a limited number of studies, including ultra-short chain compounds (C1-C3). Ultra-short chain com-pounds have however not been investigated to a larger extent. In this study, twelve rainwater samples from Råö have been analysed, each representing a composite sample of one month. Long (C8-C18), short as well as ultra-short chain PFAS have been included in the analysis. Long and short chain compounds were analysed with ultra-performance liquid chromatography tan-dem mass spectrometer (UPLC-MS/MS) and ultra-short chain compounds with ultra-perfor-mance convergence chromatography tandem spectrometer (UPCC-MS/MS). Long and short-chain PFAS had a total detectable concentration of 5.1-110 ng/L. A seasonal trend was also studied, which showed a significant difference when performing a Kruskal Wallis test in meas-ured total mean long and short chain PFAS concentration. Dunnet´s test indicated a significant difference between all the seasons. Highest concentrations were measured during summer and lowest during winter. Ultra-short chain compounds analysed by UPCC MS/MS had a total concentration between 16-410 ng/L. No significant difference in total ultra-short PFAS mean concentration could be seen between different seasons using a Kruskal Wallis test. The total PFAS concentration in the rain samples ranged from 28 to 540 ng/L, where ultra-short chain PFAS contributed to 58-92 % of the total concentration. Which makes them an important group to include in future measurements of PFAS in water samples and especially in rainwater sam-ples.

This study is about pupils’ perception and interest in the chemistry topic and their understanding of the content of the lessons. This is made by studying pupils’ understanding and motivation based on two lessons in chemistry, a theoretical lesson and a practical lesson. The pupils’ get more curious about the subject of chemistry and environment when working with NTA-box. Eight pupils divided into two groups with four in each, have been interviewed in this study. The pupils in the first group have read a factual text in the science book about red cabbage juice and answered some questions about it. The second group have examined the chemical properties of some substances with the help of red-cabbage juice. The results from the pupil’s answers has shown that motivation of second group was higher, because most pupils thought that laboratory work is fun and they have learned a lot from the studies. However, the pupils who have read the book have been able to understand the text and explain their answers in a clear way.

In paper pulp production, many details can be optimized. For optimal separation of soap from black liquor, it is important to know the amount of soap in the black liquor. A project to produce a method for sampling black liquor and a method for measuring how much soap is present in black liquor by centrifugation was done at Södra Cell Mönsterås. Through centrifugation faster analysis can be done. It took a long time to develop a satisfactory sampling method, but with the help of careful checking of temperature and time, a method was achieved that worked at temperatures between 90 and 100°C, which were the temperatures that were most frequently found, but are higher than the optimum temperature for soap separation. The black liquor turned out to be inhomogeneous, so the project failed to obtain an optimal analysis method within the framework of this project. In the experiment, the centrifuge settings were optimized to 87°C, 2500 rpm and 10 minutes Further attempts could provide more optimal settings for the centrifuge and a substitute for black liquor could make a validation of the centrifuge possible. / Pappersmassaproduktion är komplex, och en rad faktorer kan optimeras. En viktig parameter vid såpavskiljning är innehållet såpa i svartlut eftersom en värdefull produkt, tallolja utvinns av såpa. Projektet syftar till att ta fram en metod för provtagning av svartlut och en metod för att mäta halten såpa i svartluten genom centrifugering. Genom centrifugering kan snabbare analyser göras.  Arbetet har utförts på Södra Cell Mönsterås. Arbetet att utveckla en tillfredsställande provtagningsmetod var komplicerad, men med hjälp av noggrann koll på temperatur och tid uppnåddes en metod som fungerade vid temperaturer mellan 90 och 100°C, vilket var de temperaturer som oftast fanns, men som är högre än optimal temperatur för såpavskiljning. Svartluten visade sig vara inhomogen, därför lyckades det inte att få fram en optimal analysmetod inom ramen av detta projekt. I försöket optimerades centrifugens inställningar till 87°C, 2500 rpm (varv per minut) och 10 minuter. Vidare försök skulle kunna ge mer optimala inställningar för centrifugen genom den utvecklade prov, och ett substitut för svartlut skulle kunne göra en validering av centrifugen möjlig.

<p>This thesis is based on a study of five distinct intermetallic systems with the aim of expanding the general knowledge of aperiodically modulated crystal structures. Families of compounds that contain a variety of superstructures together with incommensurately modulated structures have been investigated mainly by means of single crystal X-ray diffraction and higher dimensional structure models.</p><p>A uniform (3+1)-dimensional structure for Bi-Se phases was developed with the composition as a single variable. The structure description is based on a cubic NaCl type structure with homoatomic layer stackings. It is shown by computational modelling that the formation energies of bismuth selenides with more than 40 at. % Bi are close to zero, a result that supports the idea of a continuous series of stackings corresponding to an ordered solid solution of Bi in Bi₂Se₃.</p><p>The Nowotny chimney-ladder structures are described with a (3+1)-dimensional composite structure, valid for all such compounds regardless of the included elements, the composition or the valence electron concentration. A new member is added to this family by the ZrBi_1.62 compound. The modulation is believed to arise as a secondary effect of the criteria of a fixed electron count.</p><p>A symmetry analysis is presented for the <i>RE</i>_1+ε(MB)₄ (<i>RE</i> = rare earth elements, M = iron metal elements) family of compounds and a uniform (3+1)-dimensional composite structure description has been developed. The modulation may be due to the presence of unusually short contacts between the <i>RE</i> channel atoms, giving rise to a rotational modulation of the (MB)₄ tetraederstern chains.</p><p>A (3+1)-dimensional incommensurate structure has been determined for the novel δ₁ – CoZn compound. The structure displays a unique assembly of fused icosahedra and the modulation is induced by geometric strain.</p><p>The structure of the K(PtSi)₄ compound was re-determined. Despite a close kinship with the <i>RE</i>_1+ε(MB)₄ compounds, this structure is not modulated.</p>

No description available.

<p>This thesis deals with the development of catalytic oxidation reactions utilizing hydrogen peroxide as terminal oxidant. The main focus has been to find flavin catalysts that are easy to handle and stable to store but still able to perform the desired reaction. A variety of dihydroflavins were prepared and the electrochemical oxidation potentials were measured and compared with their catalytic activity.</p><p>A flavin catalyst was applied in the sulfoxidation of allylic and vinylic sulfides by H₂O₂. This transformation was highly chemoselective and the sulfoxides were obtained without formation of other oxidation products. The scope of the reaction was demonstrated by applying the method on substrates with a wide range of functional groups such as a tertiary amine. Another flavin catalyst was immobilized in the ionic liquid [BMIm]PF₆ and used for sulfoxidations by H₂O₂. The chemoselectivity was maintained in this system and the catalyst-ionic liquid system could be recycled several times.</p><p>Finally two bimetallic catalyst systems for the dihydroxylation of alkenes by H₂O₂ were immobilized in the ionic liquid. These systems employed either vanadium acetylacetonate VO(acac)₂or methyl trioxorhenium (MTO) as co-catalysts together with the substrate-selective osmium catalyst. Good to excellent yields of the diols were obtained.</p>

<p>This thesis presents and develops the path integral simulation techniques in application to small quantum systems at finite temperatures. The first goal is to obtain exact thermodynamic expressions for systems of noninteracting</p><p>The rest and the major part of the thesis is dedicated to the development and testing of Bead-Fourier path integral molecular dynamics. Although, path integral molecular dynamics as well as path integral Monte Carlo are well</p><p>First, molecular dynamics under Bead-Fourier scheme was developed and tested on the examples of quantum harmonic oscillator and Hydrogen atom. The main attention was paid to ergodicity problems. Then we addressed the question,</p><p>Later, the formalism for identical particles was developed.</p><p>Finally, the question of molecular dynamics efficacy was raised. It was shown, that formalisms for identical and distinguishable particles, both, can be reformulated into a more efficient ones, providing all dynamical variables</p>

<p>An intrinsic mathematical model for simulation of fixed bed chromatography was demonstrated and compared to more simplified models. The former model was shown to describe variations in the physical, kinetic, and operating parameters better than the latter ones. This resulted in a more reliable prediction of the chromatography process as well as a better understanding of the underlying mechanisms responsible for the separation. A procedure based on frontal liquid chromatography and a detailed mathematical model was developed to determine effective diffusion coefficients of proteins in chromatographic gels. The procedure was applied to lysozyme, bovine serum albumin, and immunoglobulin γ in Sepharose™ CL-4B. The effective diffusion coefficients were comparable to those determined by other methods.</p><p>Molecularly imprinted polymers (MIPs) are traditionally prepared as irregular particles by grinding monoliths. In this thesis, a suspension polymerization providing spherical MIP beads is presented. Droplets of pre-polymerization solution were formed in mineral oil with no need of stabilizers by vigorous stirring. The droplets were transformed into solid spherical beads by free-radical polymerization. The method is fast and the performance of the beads comparable to that of irregular particles. Optimizing a MIP formulation requires a large number of experiments since the possible combinations of the components are huge. To facilitate the optimization, chemometrics was applied. The amounts of monomer, cross-linker, and porogen were chosen as the factors in the model. Multivariate data analysis indicated the influence of the factors on the binding and an optimized MIP composition was identified. The combined use of the suspension polymerization method to produce spherical beads with the application of chemometrics was shown in this thesis to drastically reduce the number of experiments and the time needed to design and optimize a new MIP.</p>

<p>Nano-powders of BaTiO₃, SrTiO₃, Ba_0.6Sr_0.4TiO₃, a mixture of the composition (BaTiO₃)_0.6(SrTiO₃)_0.4 with particle sizes in the range of 60 to 80 nm, and Bi₄Ti₃O₁₂ with an average particle size of 100 nm were consolidated by spark plasma sintering (SPS). The kinetics of reaction, densification and grain growth were studied. An experimental procedure is outlined that allows the determination of a “kinetic window” within which dense nano-sized compacts can be prepared. It is shown that the sintering behaviour of the five powders varies somewhat, but is generally speaking fairly similar. However, the types of grain growth behaviour of these powders are quite different, exemplified by the observation that the kinetic window for the (BaTiO₃)_0.6(SrTiO₃)_0.4 mixture is 125 ^oC, ~75 ^oC for Bi₄Ti₃O₁₂, ~25^oC for BaTiO₃ and SrTiO₃, while it is hard to observe an apparent kinetic window for obtaining nano-sized compacts of Ba_0.6Sr_0.4TiO₃. During the densification of the (BaTiO₃)_0.6(SrTiO₃)_0.4 mixture the reaction 0.6BaTiO₃+0.4SrTiO₃ → Ba_0.6Sr_0.4TiO₃ takes place, and this reaction is suggested to have a self-pinning effect on the grain growth, which in turn explains why this powder has a large kinetic window. Notably, SPS offers a unique opportunity to more preciously investigate and monitor the sintering kinetics of nano-powders, and it allows preparation of ceramics with tailored microstructures.</p><p>The dielectric properties of selected samples of (Ba, Sr)TiO₃ ceramics have been studied. The results are correlated with the microstructural features of these samples, <i>e.g.</i> to the grain sizes present in the compacts. The ceramic with nano-sized microstructure exhibits a diffuse transition in permittivity and reduced dielectric losses in the vicinity of the Curie temperature, whereas the more coarse-grained compacts exhibit normal dielectric properties in the ferroelectric region.</p><p>The morphology evolution, with increasing sintering temperature, of bismuth layer-structured ferroelectric ceramics such as Bi₄Ti₃O₁₂ (BIT) and CaBi₂Nb₂O₉ (CBNO) was investigated. The subsequent isothermal sintering experiments revealed that the nano-sized particles of the BIT precursor powder grew into elongated plate-like grains within a few minutes, via a dynamic ripening mechanism.</p><p>A new processing strategy for obtaining highly textured ceramics is described. It is based on a<i> directional dynamic ripening mechanism</i> <i>induced by superplastic deformation</i>. The new strategy makes it possible to produce a <i>textured</i> microstructure within minutes, and it allows production of textured ferroelectric ceramics with tailored morphology and improved physical properties.</p><p>The ferroelectric, dielectric, and piezoelectric properties of the textured bismuth layer-structured ferroelectric ceramics have been studied, and it was revealed that all textured samples exhibited anisotropic properties and improved performance. The highly textured Bi₄Ti₃O₁₂ ceramic exhibited ferroelectric properties equal to or better than those of corresponding single crystals, and much better than those previously reported for grain-orientated Bi₄Ti₃O₁₂ ceramics. Textured CaBi₂Nb₂O₉ ceramics exhibited a very high Curie temperature, <i>d</i><i>33</i>-values nearly three times larger than those of conventionally sintered materials, and a high thermal depoling temperature indicating that it is a very promising material for high-temperature piezoelectric applications.</p>

<p>This thesis describes the use of nuclear magnetic resonance (NMR) spectrometry as an analytical tool. The theory of NMR spectroscopy in general and quantitative NMR spectrometry (qNMR) in particular is described and the instrumental properties and parameter setups for qNMR measurements are discussed. Examples of qNMR are presented by impurity determination of pharmaceutical compounds and analysis of urine samples from rats fed with either water or a drug (metabolic profiling). The instrumental parameter setup of qNMR and traditional data pre-treatments are examined. Spectral smoothing by convolution with a triangular function, which is an unusual application in this context, was shown to be successful regarding the sensitivity and robustness of the method in paper II. In addition, papers III and IV comprise the field of peak alignment, especially designed for ¹H-NMR spectra of urine samples. This is an important preprocessing tool when multivariate analysis is to be applied. A novel peak alignment method was developed and compared to the traditional bucketing approach and a conceptually different alignment method.</p><p>Univariate, multivariate, linear and nonlinear data analyses were applied to qNMR data. In papers I–II, calibration models were created to examine the potential of qNMR for these applications. The data analysis in papers III–VI was mainly explorative. The potential of data fusion and data correlation was examined in order to increase the possibilities of analysing the highly complex samples from metabolic profiling (papers V–VI). Data from LC/MS analysis of the same samples were used with the ¹H-NMR data in different ways. Correlation analyses between the¹H-NMR data and the drug metabolites identified from the LC/MS data were also performed. In this process, data fusion proved to be a valuable tool.</p>