We are facing an important challenge, to reduce the greenhouse gas emissions to make sure that we limit global warming to 2 °C, preferably 1.5 °C. Drastic changes and developing new methods may be our only chance to keep global warming under 1.5 °C. The steel production in Sweden today accounts for 10% of the CO2 emission. The joint venture HYBRIT (Hydrogen Breakthrough Ironmaking Technology), between SSAB, LKAB and Vattenfall, aims to reduce the CO2 emission by developing a method that reduces iron ore pellets with hydrogen gas, leaving only water as off-gas. From simple thermodynamic calculations, it is evident that the reduction of iron ore using hydrogen gas is an endothermic reaction, requiring heat. Based on the calculated energy requirement, the temperature at the center of the pellet should not be the same as the temperature at the surface of the pellet but instead, decrease as the reduction reaction takes place. This report presents the temperature profile at the surface and in the center of a hematite pellet during hydrogen reduction at temperatures of 600 °C, 700 °C, 800 °C and 900 °C. Ideally, the results can be implemented in a model to better simulate the reduction reaction taking place inside a hematite pellet. The experiment consists of three sub-experiments, the first measures the temperature profile of the unreduced iron ore pellet in an argon gas atmosphere, secondly, the temperature profile and mass loss are measured during reduction, lastly, the temperature profile is measured for the reduced pellet in a hydrogen atmosphere. The mass loss measured during hydrogen reduction is used to calculate the degree of reduction. The results show that the reaction rate increases with increasing temperature and concentration of H2. Additionally, a higher reduction temperature gives the largest temperature decrease inside the pellet during reduction. At 900 °C, the temperature decrease is equal to 39 °C and at 600 °C, it is equal to 3 °C. The results prove that after a certain initial stage, gas diffusion and heat conduction through the product layers play important roles in controlling the reaction rate. There is even a period where a plateau of the reduction is observed, the reaction is mostly controlled by heat transfer. / Idag står vi inför en viktig utmaning, att minska utsläppen av växthusgaser och se till så att vi inte överskrider 2 °C uppvärmning, helst inte 1.5 °C. För att klara detta krävs drastiska förändringar och utvecklingar av nya metoder kan vara vår enda chans att uppnå 1.5-gradersmålet. Ståltillverkningen i Sverige idag står för 10% av CO2 utsläppen och för att bidra till att minska utsläppen av CO2 har företaget HYBRIT, vilket står för Hydrogen Brakethrough Ironmaking Technology, skapats. HYBRIT är en joint venture mellan SSAB, LKAB och Vattenfall som tillsammans vill skapa stål på ett mer miljövänligt sätt. Processen går ut på att reducera järnmalmspellets med hjälp av vätgas för att producera järnsvamp och ge ifrån sig vatten som avgas. Från enkla termodynamiska beräkningar är det lätt att inse att reduktionen med hjälp av vätgas är en endoterm process, som kräver energi. Det är genom denna kunskap som en kan föreställa sig att reduktionen av järnmalmspellets med hjälp av vätgas kommer bidra till en temperaturminskning. I denna rapport har temperaturprofilen inne i och på ytan av en hematitpellet mätts under tiden som den blivit reducerad med vätgas. Idealt kan resultaten implementeras i en modell för att bättre simulera reduktionsreaktionen som äger rum i en hematitpellets. Fyra olika reduktionstemperaturer har undersökts: 600 °C, 700 °C, 800 °C och 900 °C. Experimenten består av tre del-experiment, först mäts temperaturprofilen av den oreducerad hematitpelletsen i en argonatmosfär, sedan mäts viktminskningen och temperaturprofilen av pelleten medan den reduceras i en vätgasatmosfär, slutligen mäts temperaturprofilen av den reducerade pelleten i en argonatmosfär. Viktminskningen under reduktionen används för att beräkna reduktionsgraden under reduktionsförloppet. Resultaten visade att reduktionshastigheten ökade med ökande temperatur och koncentration av H2. Ökad temperatur gav även den största temperaturminskningen inne i pelleten då den reducerats med vätgas. Vid 900 °C uppmätes en temperaturminskning på 39 °C, varav reduktion vid 600 °C gav en temperaturminskning på 3 °C. Resultaten visar att efter en viss tids reduktion, spelar gasdiffusionen och värmeledningen genom produktlagret en viktig roll och är det som begränsar reduktions-hastigheten. Fortsatt, då hematitpelleten reducerades uppstod en platå där temperaturen var konstant och reaktionen till största delen var begränsad av värmeledningen genom produktlagret.

M.Tech. (Department of Chemistry, Faculty of Applied and Computer Sciences), Vaal University of Technology / Water contaminated with non-biodegradable organics is becoming increasing problematic as it has a hazardous effect on human health and the aquatic environment. Therefore, the removal of organic contaminants is of importance and an active heterogeneous Fenton catalyst is thus required. The literature indicates that a bimetallic oxide Fenton catalyst is more active than an iron oxide catalyst. This study focused on increasing the activity of iron-based Fenton catalysts with the addition of transition metals such as manganese, cobalt and copper and optimizing the preparation method. In this study, bimetallic oxide (Fe-Cu, Fe-Mn, Fe-Co) and monometallic oxide (Fe, Cu, Mn,Co) catalysts supported on silica SiO2 where prepared by incipient wetness impregnation. The total metal oxide contents were kept constant. The catalysts where calcined in two different ways, in a conventional oven and in a microwave. These catalysts were characterized with XRD, XPS and CV and were tested for the degradation of methylene blue dye at 27°C. The catalysts calcined in a microwave oven had a higher catalytic activity than those prepared in a conventional oven. The bimetallic oxide catalysts outperformed the mono- metallic oxide catalysts in the degradation of methylene blue. The Fe2MnOx prepared by microwave energy were the most active catalyst yielding the highest percentage of degradation of methylene blue dye (89.6%) after 60 minutes. The relative amounts of manganese and iron oxide were varied while keeping the total metal content in the catalyst the same. The optimum ratio of Fe to Mn was 1:7.5 since it yielded the most active catalyst. A 96.6 % removal of methylene blue was achieved after 1 hour of degradation. Lastly this ratio 1Fe:7.5Mn was prepared by varying different microwave power (600, 700 and 800 W) and irradiation time (10, 20 and 30 min). The optimum microwave power and irradiation time was 800W and 10 min with the methylene blue percentage removal of 96.6 % after 1 hour of degradation.

M. Tech. (Department of Chemistry, Faculty of Applied and Computer Sciences), Vaal University of Technology. / Water scarcity due to limited resources and pollution of the little available water by organic and inorganic contaminants remains as one of the critical issues of the 21st century. Several treatment methods have been developed, with some being used successfully at industrial scale but many challenges including secondary sludge generation, high operation costs, high maintenance costs and high energy input were observed. In this study, the adsorption process was explored as an effective means for the removal of Cr(VI) ions from aqueous solution due to its economic feasibility and use of abundantly available adsorbents. Amongst the many available adsorbents, this work focused on exploring functionalized activated carbons (ACs) as adsorbents for Cr(VI) ions due to their favorable adsorption characteristics which involve large surface area, high porosity, and high radiant stability. The iron oxide functionalized polyethyleneimine activated carbon-silica composites were prepared through co-precipitation of Fe(II) and Fe(III) over Macadamia activated carbon to form the AC-Fe3O4 co-shell which was reacted with tetraethylorthosilicate (TEOS) and the polyethyleneimine (PEI). The different adsorbents prepared were labelled AC-Fe3O4, AC-Fe3O4-SiO2 and AC-Fe3O4-SiO2-PEI. The adsorbents were further characterized using elemental analysis (CHNS), thermo gravimetric analysis (TGA), scanning electron microscopy (SEM), energy dispersive spectroscopy (EDS), Fourier transform infrared (FTIR) spectroscopy, Brunauer-Emmett-Teller (BET), transmission electron spectroscopy (TEM), X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS). FTIR displayed successful attachment of Fe3O4 and SiO2 with bands at 404 and 786 cm-1 being assigned to the asymmetric vibration of Fe-O and Si-O-Si while the asymmetric stretch of Si-OH is observed at 1066 cm-1. XRD showed the presence of magnetite particles in the adsorbents confirmed by the JCPDS 00-019-0629. EDS revealed the presence of Fe, Si, and N atoms which can relate to successful incorporation of the desired functional groups. Each of these materials were evaluated for their Cr(VI) ion removal through batch adsorption experiments where one parameter at a time was varied while all others were fixed. The parameters investigated included the effect of pH, contact time, initials Cr(VI) concentration, adsorbent dosage concentration and temperature. The optimum conditions were obtained at pH 3, initial concentration 2.5 mg/L, contact time of 120 min for AC-Fe3O4-SiO2-PEI. The optimization of each parameter was done in order to determine the conditions in which the adsorbents work best in the uptake of Cr(VI). All the three studied adsorbents showed acceptable adsorption performance for the removal of Cr(VI) from aqueous solutions. Adsorption isotherms studied confirmed that the adsorption data in all the three adsorbents fitted well into the Langmuir isotherm, demonstrating a homogeneous monolayer coverage. Regarding the kinetic studies, the adsorption data were best described by the pseudo-second order rate model with R2 values of 0.974, 0.974 and 0.962 for AC-Fe3O4, AC-Fe3O4-SiO2 and AC-Fe3O4-SiO2-PEI, respectively. The adsorption capacity observed from the present study (6.62, 3.92 and 5.48 for AC-Fe3O4, AC-Fe3O4-SiO2 and AC-Fe3O4-SiO2-PEI, respectively) were satisfactory and suitable as compared to those reported in literature. Thermodynamics data of the adsorption processes revealed a feasible spontaneous endothermic adsorption process which also confirmed that the reaction process occurred through chemisorption.

Die vorliegende Habilitationsschrift bespricht aktuelle Ergebnisse zur Struktur und Reaktivität von Übergangsmetalloxidoberflächen. Es werden eingangs Grundlagen zur Berechnung von Eigenschaften von Oberflächen mittels Dichtefunktionaltheorie vorgestellt. Des Weiteren werden anhand von drei untersuchten Oxiden, nämlich dem Vanadium(III)-oxid, dem Cer(IV)-oxid, und dem Eisen(II,III)-oxid, der aktuelle Forschungsstand im Hinblick auf Oberflächenstruktur und Reaktivität von Phasengrenzen, wie z.B. der Phasengrenze zwischen Vanadium(V)-oxid und Cer(IV)-oxid und der Phasengrenze zwischen Wasser und Eisen(II,III)-oxid dargelegt. / The present habilitation thesis discusses results on structure and reactivity of transition metal oxide surfaces obtained using state-of-the-art density functional theory methods. First, fundamental issues of density functional theory are presented. Furthermore, the current state in research with respect to surface structure on one hand and reactivities of interfaces between different oxides like vanadium(III) and cerium(IV) oxide or water and iron(II,III) oxide on the other hand are developed.

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<p>Injectable, in-situ gelling magnetic plum pudding hydrogel composites were fabricated by entrapping superparamagnetic iron oxide nanoparticles (SPIONs) and thermosensitive N-isopropylacrylamide (NIPAM)-co–N-isopropylmethacrylamide (NIPMAM) microgels in a pNIPAM-hydrazide/carbohydrate-aldehyde hydrogel matrix. The resulting composites exhibited significant, repeatable pulsatile release of 4 kDa FITC-dextran upon exposure to an alternating magnetic field. The pulsatile release from the composites could be controlled by altering the volume phase transition temperatures of the microgel particles (with VPTTs over 37°C corresponding to improved pulsatile release) and changing the microgel content of the composite (with higher microgel content corresponding to higher pulsatile release). By changing the ratio of dextran-aldehyde (which deswells at physiological temperature) to CMC-aldehyde (which swells at physiological temperature) in the composites, bulk hydrogel swelling and thus pulsatile release could be controlled; specifically, lower CMC-aldehyde contents resulted in little to no composite swelling, improving pulsatile release. <em>In vitro</em> cytotoxicity testing demonstrated that the composite precursors exhibit little to no cytotoxicity up to a concentration of 2000 µg/mL. Together, these results suggest that this injectable hydrogel-microgel composite hydrogel may be a viable vehicle for <em>in vivo</em>, pulsatile drug delivery.<strong></strong></p> / Master of Applied Science (MASc)

Magnetic nanoparticles that display high saturation magnetization and high magnetic susceptibility are of great interest for medical applications. Nanomagnetite is particularly desirable because it displays strong ferrimagnetic behavior, and is less sensitive to oxidation than magnetic transition metals such as cobalt, iron, and nickel. Magnetite nanoparticles can be prepared by co-precipitating iron (II) and iron (III) chloride salts in the presence of ammonium hydroxide at pH 9-10. One goal of this work has been to develop a generalized methodology for stabilizing nanomagnetite dispersions using well-defined, non-toxic, block copolymers, so that the resultant magnetite-polymer complexes can be used in a range of biomedical materials. Hydrophilic triblock copolymers with controlled concentrations of pendent carboxylic acids were prepared. The triblock copolymers contain carboxylic acids in the central urethane segments and controlled molecular weight poly(ethylene oxide) tail blocks. They were utilized to prepare hydrophilic-coated iron oxide nanoparticles with biocompatible materials for utility in magnetic field guidable drug delivery vehicles. The triblock copolymers synthesized contain 3, 5, or 10 carboxylic acids in the central segments with Mn values of 2000, 5000 or 15000 g/mol poly(ethylene oxide) tail blocks. A method was developed for preparing ~10 nm diameter magnetite surfaces stabilized with the triblock polymers. The carboxylic acid is proposed to covalently bind to the surface of the magnetite and form stable dispersions at neutral pH. The polymer-nanomagnetite conjugates described in this thesis have a maximum of 35 wt. % magnetite and the nano-magnetite particles have an excellent saturation magnetization of ~66 - 78 emu/g Fe3O4. Powder X-ray diffraction (XRD) confirms the magnetite crystal structure, which appears to be approximately single crystalline structures via electron diffraction spectroscopy analysis (EDS). These materials form stable magnetic dispersions in both water and organic solvents. / Ph. D.

The Northern Norrbotten ore district hosts a multitude of Sweden’s mineral deposits including world class deposits such as the Malmberget and Kirunavaara Iron oxide apatite deposits, the Aitik Iron oxide copper gold deposit, and a multitude of smaller deposits. Northern Norrbotten has been shaped by tectonothermal events related to the evolution of the Fennoscandian Shield and is a geologically complex environment. Without extensive rock outcropping and with most drilling localized to known deposits the regional to local scale of mineralization is not fully understood. To better understand the evolution and extent of the mineralization’s cross-disciplinary geosciences must be applied, where geophysical methods allow for interpretations of the deep and non-outcropping subsurface. Common earth modelling is a term describing a joint model derived from all available geoscientific data in an area, where geophysical models provide the framework.This study describes the geophysical modeling of two IOA deposits in Norrbotten, the Malmberget deposit in Gällivare and the Per-Geijer deposit in Kiruna. To better put these two deposits into a semi-regional setting magnetotelluric (MT) measurements have been conducted together with LKAB. LTU and LKAB have measured more than 200 MT stations in the two areas from 2016-2023. These measurements have then been robustly processed into magnetic transfer functions (impedances) for the broadband MT frequency spectrum (1000Hz,1000s). Then, all processed data judged to be of sufficient quality have been used for 3D inversion modelling using the ModEM code. The resulting conductivity/resistivity models reveals the local conductivity structure of the area, believed to be closely tied to the mineralization due to the conductive properties of the iron bearing minerals. Both areas yielded believable models which pinpointed known mineralization’s at surface as conductive anomalies and their connections to deeper regional anomalies.During modelling a robust iteratively re-weighted least square (IRLS) scheme has been implemented in the inversion algorithms. This scheme allows for objective re-weighting of data errors based on the ability for a given model discretization to predict individual datums. This, to better identify measurements which have been contaminated by local electromagnetic noise due to anthropogenic sources (mainly the power grid and railway). Due to the mathematical properties of the scheme, it allows for models which minimizes the L1 data error-norm instead of usual L2 minimization. This has yielded models whit sharper contrasts in resistivity and successfully emphasizes data believed to be reliable. Results indicate that the scheme was implemented successfully and the tradeoffs in data-fit are deemed acceptable.In addition, in the Kiruna study potential field data (magnetic total field and gravimetry) have been 3D modelled for the same area. These data sets have been inversion modelled in 3D using the MR3D-code developed at LTU with partners. Resulting 3D models have then been interpreted collectively both traditionally and with the use of machine learning methods. To guide interpretations more than 100 rock samples have been collected in the area and their petrophysical properties (density, magnetic susceptibility, electrical resistivity) have been measured at LTU. These petrophysical properties have been used to guide the machine learning methods for the 3D models by first using K-mean clustering on normalized petrophysical data and then using the resulting centroid vectors as input for a Gaussian mixture model of the similarly normalized 3D models. Resulting clusters show potential in being able to pick up sharp geological boundaries but expectedly is unable to fully capture geological structures one to one.