På grund av den rådande klimatförändringen och de globala problem som plast orsakar i miljön blir det allt viktigare att dagens linjära materialanvändning ändras till en cirkulär användning. Inom fordonsindustrin har kravet på ökad tillgänglighet och kvalitet på återvunna material identifierats. Som följd startades forskningsprojektet Sustainable Vehicle Interior Solutions (SVIS) samordnat av RISE IVF där behovet av en mer hållbar produktion av fordonsinteriörer tas upp. Ett mål är att minska och återvinna produktionsavfall. Den här studien undersöker möjligheten att återvinna textil och plast från en interiör komponent av multimaterial, som i detta fall är en textilklädd plaststolpe. Stolpen är gjord av polykarbonat (PC)/poly(akrylnitril-butadien-styren) (ABS) plast och polyestertextil (PET). Mekanisk återvinning utfördes på den textilklädda stolpen. Möjligheten att separera textil från plast undersöktes och testades i en kvarn med en dammavskiljare. Prover innehållande olika mängder PET förberedes och återvanns för att studera påverkan av PET på materialegenskaperna. Två olika kompatibiliseringsmedel användes för att undersöka om blandningarnas kompatibilitet ökade. Hur väl textil separerats från plast analyserades genom jämförelse av bulkdensitet mellan proverna. För att undersöka effekten av kompatibiliseringsmedel och hur förekomsten av PET påverkar PC/ABS utfördes mekanisk testning, DSC och SEM. Resultaten visade att separationen av textil från plast inte var fullständig på grund av mycket hög vidhäftning mellan textilen och plasten. Bibehållna mekaniska egenskaper, förutom brottförlängning, erhölls för alla återvunna prover oavsett PET-mängd. Därför var det möjligt att dra slutsatsen om att förekomsten av PET inte påverkar materialets egenskaper negativt och att separation eller tillsats av kompatibiliseringsmedel inte är nödvändigt. Vidare visar resultaten att PET blir blandbar med PC men inte påverkar ABS-fasen. Kemisk återvinning genom glykolys utfördes på svart och beige polyestertextil av PET erhållet som avklipp från produktionen av stolparna. Glykolysen utfördes i laboratorieskala med etylenglykol (EG) som lösningsmedel. Reaktionen ägde rum vid 230℃ under 1 timme med överskott av lösningsmedel och en Mg-Al blandad oxidkatalysator. Slutprodukten separerades från rester genom flera filtreringssteg och analyserades med DSC. Från resultatet observerades det att den erhållna slutprodukten var den önskade bis(2-hydroxyetyl) tereftalat (BHET) monomeren. Färgämnen från textilen fanns fortfarande kvar i monomeren efter depolymerisation. Därför utfördes avfärgning. För den svarta textilen testades adsorption med aktivt kol och extraktion med etylenglykol som avfärgningsmetoder. För den beige textilen utfördes enbart adsorption med aktivt kol. De avfärgade produkterna analyserades genom färgmätning och/eller genom jämförelse med varandra. Resultatet visade att adsorption med aktivt kol är en effektiv avfärgningsmetod för den beige textilen, men inte för den svarta textilen. Framgångsrik avfärgning av den svarta textilen erhölls istället genom extraktion med etylenglykol. Sammanfattningsvis, mekanisk återvinning av den textilklädda stolpen resulterar i bibehållna värden för de mekaniska egenskaperna hos det återvunna materialet, förutom för brottförlängnigen. Detta bör göra det återvunna materialet lämpligt för användning i fordonsapplikationer, men inte för återvinning i ett slutet kretslopp (closed loop recycling) på grund av säkerhetsaspekter hos stolpen. Om hög kraft appliceras måste materialet kunna ändra form utan att gå sönder. Återvinning genom glykolys visar potential för att den avklippta polyestertextilen kan återvinnas i ett slutet kretslopp eftersom den avfärgade monomeren skulle kunna ompolymeriseras till ny PET. Det kan undersökas i framtida studier. / Due to the current climate change and the global problems plastics cause in the environment, it becomes increasingly important that today’s linear use of materials is changed to a circular use. In the automotive industry, the demand for increased availability and quality of recycled materials has been recognized. Following this, the research project Sustainable Vehicle Interior Solutions (SVIS) coordinated by RISE IVF was started in which the need for a more sustainable production of vehicle interiors is addressed. An objective is to reduce and recycle production waste. This study investigates the possibility to recycle textile and plastic from an interior multi-material component which in this case is a textile dressed plastic pillar. The pillar is made of polycarbonate (PC)/poly(acrylonitrile butadiene styrene) (ABS) plastic and polyester (PET) textile.  Mechanical recycling was performed on the textile dressed pillar. The possibility to separate textile from plastic was investigated and tested in a mill with a dust separator. Samples containing different amounts of PET were prepared and recycled to study the influence of PET. Two different compatibilizers were used to investigate potential improvement in compatibility of the blends. The level of separation of textile from plastic was analyzed by comparison of bulk density between the samples. To investigate the effect of compatibilizers and how the presence of PET influences the PC/ABS, mechanical testing, DSC and SEM were performed. The results showed that the separation of textile from plastic was not complete due to very high adhesion between the textile and plastic. Retained mechanical properties, except for the strain at break, were obtained for all recycled samples. Therefore, it could be concluded that the presence of PET does not affect the properties of the material negatively and separation or addition of compatibilizer is unnecessary. The results further show that PET becomes miscible with PC but does not affect the ABS phase. Chemical recycling through depolymerization with glycolysis was performed on black and beige polyester (PET) textile waste obtained as cut-off from the production of the pillars. The glycolysis was performed in lab-scale with ethylene glycol (EG) as solvent. The reaction took place at 230℃ for 1h with excess of solvent and a Mg-Al mixed oxide catalyst. The final product was separated from residues through several filtration steps and analyzed with DSC. From the result it could be observed that the obtained final product was the desired bis(2-hydroxyethyl) terephthalate (BHET) monomer. Dyes from the textile were still present in the monomer after depolymerization. Therefore, decolorization was performed. For the black textile, adsorption with active carbon and extraction with ethylene glycol were tested as decolorization methods. For the beige textile, solely adsorption with active carbon was performed. The decolorized products were analyzed by color measurement and/or through comparison to each other. The result showed that adsorption with active carbon is an effective decolorization method for the beige textile, but not for the black textile. Successful decolorization of the black textile was instead obtained by extraction with ethylene glycol.  To conclude, mechanical recycling of the textile dressed pillar results in retained values of the mechanical properties of the recycled material, except for the strain at break. This should make the recycled material suitable for use in automotive application, though not closed loop recycling because of safety aspects of the pillar. If high force is applied, the material needs to be able to change shape without breaking. Recycling through depolymerization shows potential for closed loop recycling of the polyester textile cut-off since the decolorized monomer could be repolymerized into new PET. This could be investigated in future studies.

Chemical recycling stands as a method for managing plastic waste, by transforming it into monetary value through a circular recycling process. Addressing the demand for a solution on sustainable polymers made from renewable sources, this project aimed to design a polymer that facilitates the process of chemical recycling. Three linear oxalate polymers and two elastomers were synthesized through step-growth polymerization techniques. The thermal and mechanical properties were evaluated via thermal gravimetric analysis, differential scanning calorimetry, size exclusion chromatography, and tensile testing. The thermal properties of the oxalate polymers could be determined. Dimethyl polyoxalate had the highest molecular weight, but due to insufficient molecular weight the mechanical properties could not be evaluated for any of the linear polymers. Introducing a crosslinker,pentaerythritol, to the dimethyl polyoxalate increased the molecular weight, creating an etworked and flexible elastomer with mechanical properties that could be evaluated. Two elastomers were synthesized with different amounts of crosslinker. A successful chemical recycling process was conducted on the linear dimethyl polyoxalate and the elastomer with a higher amount of crosslinker. This was achieved through ring closing depolymerization to obtain sublimated monomer crystals and later resynthesized through ring opening polymerization. The elastomers also demonstrated mechanical recyclability through reprocessing. / Kemisk återvinning står som en metod för att hantera plastavfall, genom att omvandla det till monetärt värde genom en cirkulär återvinningsprocess. För att möta behovet på en lösning av hållbara polymerer gjorda från förnybara källor, syftade detta projekt till att designa en polymer som underlättar processen för kemisk återvinning. Tre linjära oxalatpolymerer och två elastomerer syntetiserades genom stegvisa polymerisationstekniker. De termiska och mekaniska egenskaperna utvärderades via termogravimetrisk analys, differentiell svepkalorimetri, storlek-uteslutning kromatografi och dragprovning. De termiska egenskaperna hos oxalatpolymererna kunde bestämmas. Dimetylpolyoxalat hade den högsta molekylvikten, men på grund av otillräcklig molekylvikt kunde de mekaniska egenskaperna inte utvärderas för någon av de linjära polymererna. Införandet av en tvärbindare, pentaerythritol, till dimetylpolyoxalatet ökade molekylvikten, vilket skapade en nätverksbunden och flexibel elastomer med mekaniska egenskaper som kunde utvärderas. Två elastomerer syntetiserades med olika mängder tvärbindningsmedel. En framgångsrik kemisk återvinningsprocess genomfördes på den linjära dimetylpolyoxalatet och elastomeren med en högre mängd tvärbindare. Detta uppnåddes genom ringslutande depolymerisation för att erhålla sublimerade monomerkristaller som senare återsyntetiserades genom ringöppningspolymerisation. Elastomerna visade också mekanisk återvinningsbarhet genom upparbetning.

<p>This work focuses on the physical properties and crystallization of theophyline co-crystals. Co-crystals of theophylline with oxalic acid, glutaric acid and maleic acid have been investigated.</p><p>The DSC curves of these co-crystals show that their first endothermic peaks are all lower than the melting temperature of theophylline. The decomposition temperature of theophylline – oxalic acid co-crystal is at about 230 °C, determined by DSC together with TGA. After decomposition, the remaining theophylline melts at about 279 °C, which is higher than the known melting temperature of theophylline, suggesting a structure difference, ie. a new polymorph may have been formed. The formation of hydrogen bonds in theophylline – oxalic acid co-crystal was investigated by FTIR. Changes of FTIR peaks around 3120 cm^-1 reflects the hydrogen bond of basic N of theophylline and hydroxyl H of oxalic acid. The solubility of theophylline – oxalic acid co-crystal and theophylline – glutaric acid co-crystal was determined in 4:1 chlroform – methanol and in pure chloroform respectively. At equilibrium with the solid theophylline – oxalic acid co-crystal, the theophylline concentration is only 60 % of the corresponding value for the pure solid theophylline. At equilibrium with the solid theophylline – glutaric acid co-crystal, the theophylline concentration is at least 5 times higher than the corresponding value for the pure solid theophylline. Two phases of theophylline were found during the solubility determination. In the chloroform – methanol mixture (4:1 in volume ratio) the solubility of the stable polymorph of theophylline is found to be about 14 % lower than that of the metastable phase. Various aspects of the phase diagram of theophylline – oxalic acid co-crystal was explored.</p><p>Theophylline – oxalic acid co-crystal has been successfully prepared via primary nucleation from a stoichiometric solution mixture of the two components in chloroform – methanol mixture. By slurry conversion crystallization, the co-crystal can be prepared in several solvents, and yield and productivity can be significantly increased. Theophylline – glutaric acid can be successfully prepared via both co-grinding of the two components and slow evaporation with seeding.</p> / QC20100608

A solar twin is a star with characteristics very similar to those of the Sun. This is, a Sun-like star. Earlier studies show that M67-1194 is one of the best solar twins found to date. But this star is not exactly like the Sun. There exist differences between them, in terms of chemical composition, that were defined as well. The goal of this study is to apply a new method to study the similarities of the mentioned star with the Sun. Hopefully a method that provides more precise results. The method uses difference spectra, result of subtracting the spectrum of the star from the solar spectrum, instead of the regular spectra. Then the question is: can this method cast more precise results than those obtained by Önehag et al. in 2011? The answer is that it does. The earlier study gave an uncertainty of ±0.02 dex and ours gave uncertainties between ±0.01 dex and ±0.02 dex. Nevertheless, this conclusion must be taken with caution as the study is not as conclusive as the one out carried by Önehag et al.. / En soltvilling är en stjärna som liknar solen väldigt mycket. Tidigare studier visar att M67-1194 är en av de bästa upptäckta soltvillingarna hittills. Men stjärnan är inte exakt som solen. Det finns skillnader mellan dem angående deras kemiska sammansättningar vilket har också visats i tidigare studier. Den här studiens syfte är att tillämpa en ny metod för att granska likheterna mellan den nämnda stjärnan och solen. En metod som förhoppningsvis ger noggrannare resultat. Metoden använder differensspektra som erhålls genom att subtrahera stjärnans spektrum från solens spektrum, i stället för att använda de vanliga spektra. Frågan är om den här nya metoden kan ge noggrannare resultat än dem som Önehag et al. fick 2011. Svaret är ja. Den tidigare studien visade en osäkerhet på ±0,02 dex medan vår gav osäkerheter mellan ±0,01 dex och ±0,02 dex. Icke desto mindre måste våra slutsatser tas försiktigt ty vår studie är inte lika säker som Önehags et al..

Vid ett laborativt arbete i undervisningen får eleverna möjlighet att samtala med varandra och dela med sig av tidigare erfarenheter, vilket har en positiv effekt på elevernas lärande. Att skriva i undervisningen har också visat sig ha en stor effekt på elevernas lärande, då de får utveckla och strukturera om sina tankar. Syftet med denna studie har varit att undersöka hur elevernas kunskap inom kemisk bindning utvecklas, samt hur elevernas språk utvecklas vid kursmoment med laborativt inslag och laborationsrapportskrivning. För att undersöka detta har kommunikationen hos fyra elever, som gick första året på gymnasiet och läste kemi, spelats in och sedan transkriberats, när eleverna genomförde och efteråt presenterade en laboration. Det här materialet tillsammans med elevernas laborationsrapporter blev sedan analyserade dels med PEA, dels med fokus på ämnesspråk och vardagsspråk. Resultatet visar att under alla delar i kursmomenten finns det ett fokus på laborationsrapporten och hur den ska skrivas där eleverna får möjlighet att utveckla sina kunskaper inom kemisk bindning samt utveckla sitt ämnesspråk. / Laboratory work in science education gives students opportunity to have a conversation and share knowledge with other classmates, which have a positive effect on students learning. To be able to communicate by writing in science education, has also been proven to have an enhanced the learning process by helping students to organized and challenged their thoughts. Therefore, this study objective is to explore how students’ knowledge about chemical bonding and their scientific language develops with laboratory work and laboratory report writing. To explore this, the communication of four students in their first year of high school, studying chemistry were recorded and later transcribed, while they performed and afterwards presented a lab. This material together with the students’ final laboratory report has been analyzed with regards to PEA and the language used by students. The study indicates that the use of laboratory report writing has helped students to develop their knowledge about chemical bonding, but also their scientific language.

<p>In the present thesis the density functional B3LYP has been used to study reactions of NO and O₂ in redox active enzymes.</p><p>Reduction of nitric oxide (NO) to nitrous oxide (N₂O) is an important part in the bacterial energy conservation (denitrification). The reduction of NO in three different bimetallic active sites leads to the formation of hyponitrous acid anhydride (N₂O₂^2-). The stability of this intermediate is crucial for the reaction rate. In the two diiron systems, respiratory and scavenging types of NOR, it is possible to cleave the N-O bond, forming N₂O, without any extra protons or electrons. In a heme-copper oxidase, on the other hand, both a proton and an electron are needed to form N₂O.</p><p>In addition to being an intermediate in the denitrification, NO is a toxic agent. Myoglobin in the oxy-form reacts with NO forming nitrate (NO₃ ^-) at a high rate, which should make this enzyme an efficient NO scavenger. Peroxynitrite (ONOO^-) is formed as a short-lived intermediate and isomerizes to nitrate through a radical reaction.</p><p>In the mechanism for pumping protons in cytochrome oxidase, thermodynamics, rather than structural changes, might guide protons to the heme propionate for further translocation.</p><p>The dioxygenation of arachidonic acid in prostaglandin endoperoxide H synthase forms the bicyclic prostaglandin G₂, through a cascade of radical reactions. The mechanism proposed by Hamberg and Samuelsson is energetically feasible.</p>

<p>Black liquors are presently combusted in recovery boilers where the inorganic cooking chemicals are recovered and the energy in the organic material is converted to steam and electricity. A new technology, developed by Chemrec AB, is black liquor gasification (BLG). BLG has more to offer compared to the recovery boiler process, in terms of on-site generation of electric power, liquid fuel and process chemicals. A prerequisite for both optimization of existing processes and the commercialization of BLG is better understanding of the physical and chemical processes involved including interactions with the refractory lining. The chemistry in the BLG process is very complex and to minimize extensive and expensive time-consuming studies otherwise required accurate and reliable model descriptions are needed for a full understanding of most chemical and physical processes as well as for up-scaling of the new BLG processes. However, by using these calculated model results in practice, the errors in the state of the art thermochemical data have to be considered. An extensive literature review was therefore performed to update the data needed for unary, binary and higher order systems. The results from the review reviled that there is a significant range of uncertainty for several condensed phases and a few gas species. This resulted in experimental re-determinations of the binary phase diagrams sodium carbonate-sodium sulfide (Na2CO3-Na2S) and sodium sulfate-sodium sulfide (Na2SO4-Na2S) using High Temperature Microscopy (HTM), High Temperature X-ray Diffraction (HT-XRD) and Differential Thermal Analysis (DTA). For the Na2CO3-Na2S system, measurements were carried out in dry inert atmosphere at temperatures from 25 to 1200 °C. To examine the influence of pure CO2 atmosphere on the melting behavior, HTM experiments in the same temperature interval were made. The results include re-determination of liquidus curves, in the Na2CO3 rich area, melting points of the pure components as well as determination of the extent of the solid solution, Na2CO3(ss), area. The thermal stability of Na2SO3 was studied and the binary phase diagram Na2SO4-Na2S was re-determined. The results indicate that Na2SO3 can exist for a short time up to 750 °C, before it melts. It was also proved that a solid/solid transformation, not reported earlier, occurs at 675 ± 10 °C. At around 700 °C, Na2SO3 gradually breaks down within a few hours, to finally form the solid phases Na2SO4 and Na2S. From HTM measurements a metastable phase diagram including Na2SO3, as well as an equilibrium phase diagram have been constructed for the binary system Na2SO4-Na2S. Improved data on Na2S was experimentally obtained by using solid-state EMF measurements. The equilibrium constant for Na2S(s) was determined to be log Kf(Na2S(s)) (± 0.05) = 216.28 – 4750(T/K)–1 – 28.28878 ln (T/K). Gibbs energy of formation for Na2S(s) was obtained as ΔfG°(Na2S(s))/(kJ mol–1) (± 1.0) = 90.9 – 4.1407(T/K) + 0.5415849(T/K) ln (T/K). The standard enthalpy of formation of Na2S(s) was evaluated to be ΔfH°(Na2S(s), 298.15 K)/(kJ mol–1) (± 1.0) = – 369.0. The standard entropy was evaluated to be S°(Na2S(s), 298.15 K)/(J mol–1 K–1) (± 2.0) = 97.0. Analyses of used refractory material from the Chemrec gasifier were also performed in order to elucidate the stability of the refractory lining. Scanning electron microscopy (SEM) analysis revealed that the chemical attack was limited to 250-300 μm, of the surface directly exposed to the gasification atmosphere and the smelt. From XRD analysis it was found that the phases in this surface layer of the refractory were dominated by sodiumaluminosilicates, mainly Na1.55Al1.55Si0.45O4.</p>

<p>A new NO_x sensor for high-temperature applications has been developed and thouroghly characterised. The sensor layers are a mixed oxide of CoO, MgO and MgO₂ deposited by thermal evaporation with a porous platinum gate on top, deposited by thermal evaporation or sputtering. The sensitivity and selectivity of the sensor is promising and is shown to depend upon the ratio between Co and Mg in the film and a number of competing mechanisms are shown to take place on the sensor surface. Response and recovery of the device is still slow and there are some drift, which are suggested to be due to a restructuring sensor surface during operation that was found by SEM-studies. Finally,the oxide surface has been characterized by XPS and a novel process for deposition of the sensor layers by lift-off technique has been developed.</p>

In this thesis I have performed theoretical studies on the reaction dynamics in few-atom molecules. In particular, I have looked at reaction processes in which highly excited resonant states are involved. When highly excited states are formed, the dynamics becomes complicated and approximations normally used in chemical reaction studies are no longer applicable.To calculate the potential energy curve for some of these states as a function of internuclear distance, a combination of structure calculations and scattering calculations have to be performed, and the reaction dynamics on the potentials has been studied using both time-independent and time-dependent methods.The processes that have been studied and which are discussed in this thesis are ion-pair formation in electron recombination with H3+, dissociative recombination and ion-pair formation of HF+, mutual neutralization in H++F- collisions and dissociative recombination of BeH+. Isotope effects in these reactions have also been investigated. Our calculated cross sections are compared with experimentally measured cross sections for these reactions.

In the present thesis the density functional B3LYP has been used to study reactions of NO and O2 in redox active enzymes. Reduction of nitric oxide (NO) to nitrous oxide (N2O) is an important part in the bacterial energy conservation (denitrification). The reduction of NO in three different bimetallic active sites leads to the formation of hyponitrous acid anhydride (N2O22-). The stability of this intermediate is crucial for the reaction rate. In the two diiron systems, respiratory and scavenging types of NOR, it is possible to cleave the N-O bond, forming N2O, without any extra protons or electrons. In a heme-copper oxidase, on the other hand, both a proton and an electron are needed to form N2O. In addition to being an intermediate in the denitrification, NO is a toxic agent. Myoglobin in the oxy-form reacts with NO forming nitrate (NO3 -) at a high rate, which should make this enzyme an efficient NO scavenger. Peroxynitrite (ONOO-) is formed as a short-lived intermediate and isomerizes to nitrate through a radical reaction. In the mechanism for pumping protons in cytochrome oxidase, thermodynamics, rather than structural changes, might guide protons to the heme propionate for further translocation. The dioxygenation of arachidonic acid in prostaglandin endoperoxide H synthase forms the bicyclic prostaglandin G2, through a cascade of radical reactions. The mechanism proposed by Hamberg and Samuelsson is energetically feasible.