The solid oxide fuel cell (SOFC) technology has been under research since thelate 1950s, and most of the research has been on designs utilizing yttria stabilized zirconia (YSZ) as the electrolyte of choice. However, the SOFC technology has the major drawback of requiring high operation temperatures (up to 1000 degrees Celcius), so research of alternative materials have come into interest that would possibly require a lower working temperature without any significant loss of conductivity.One such material of interest for the electrolyte is compounds of ceriumdioxide (ceria). Ceria is well known for its ability to release oxygen by formingoxygen vacancies under oxygen-poor conditions, which increases its oxygen ionconductivity, and works at a lower temperature than the YSZ compounds whenproperly doped. Conversely, ceria is also able to absorb oxygen under oxygen-rich conditions, and those two abilities make it a very good material to use in catalytic converters for reduction of carbon monoxide and nitrogen oxide emission. The ability for the oxygen ions to easily relocate inbetween the different lattice sites is likely the key property of oxygen ion transportation in ceria. Also, in oxygen-rich conditions, the absorbed oxygen atom is assumed to join the structure at either the roomy octrahedral sites, or the vacant tetrahedral sites. Following that, the oxygen atom may relocate to other vacant locations, given it can overcome a possible potential barrier. This thesis studies how those interstitial oxygen vacancies (defects) affect theenergy profile of ceria-based supercells by first principles calculations. The system is modeled within the density functional theory (DFT) with aid of (extended) local density approximation (LDA+U) using the software VASP. Furthermore, it is studied how those vacancies affect neighbouring oxygen atoms, and wether or not it is energetically benificial for the neighbouring atoms to readjust their positions closer or further away from the vacancy. The purpose of this thesis is to analyze wether or not it is theoretically possible that interstitial oxygen vacancies may cause neighbouring oxygen atoms to naturally relocate to the octahedral site in ceria, and how this affects the overall energy profile of the material.

Chlorine solid-state nuclear magnetic resonance (SSNMR) is an ideal site specific probe of chloride-containing solids as SSNMR tensor properties are sensitive to the local chlorine environment. In this thesis, the development and use of chlorine SSNMR as a method to characterize a wide variety of chemical environments was explored. Ultrahigh field, and multi-field studies were essential to overcome the difficulties associated with the collection of chlorine SSNMR spectra. Benchmark chemical shift (CS) and electric field gradient (EFG) tensor data were collected for organic chloride systems, including several amino acid hydrochlorides. These experiments demonstrated the sensitivity of chlorine SSNMR to slight changes in chemical environment. Quantum chemical calculations were used to complement experimental data, with the gauge-including projector augmented wave DFT (GIPAW-DFT) method shown to yield better agreement than B3LYP or RHF methods. The GIPAW-DFT method was found to slightly, but systematically, overestimate the chlorine quadrupolar coupling constant and the CS tensor span. Other organic chlorides examined by chlorine SSMR included a known ion receptor, meso-octamethylcalix[4]pyrrole. This compound was found to have a very small quadrupole interaction (QI), but significant chemical shift anisotropy (CSA). GIPAW-DFT calculations were also utilized and, in combination with the experimental results, used to identify the solvate structure of the material analyzed by NMR. Chlorine SSNMR was further used to study different solvate structures and polymorphism. The technique was an effective means to distinguish different room temperature polymorphs of benzidine hydrochloride, despite the similarities of the chloride environments. In the case of magnesium chloride, chlorine SSNMR was sensitive to the level of hydration and through the use of GIPAW-DFT calculations, the identity of an unknown hydrate was determined. An analysis of several group thirteen chlorides demonstrated that chlorine SSNMR was also capable of characterizing the chlorine environment in cases where the QI is large, despite the resulting broad line widths. In these systems GIPAW-DFT calculations also yielded excellent agreement with experimental values. Throughout this research, chlorine SSNMR has been shown to be a useful and effective means to study both organic and inorganic chlorides, with computational methods proving to be an important complement to experimental data.

Since the rediscovery of carbon nanotubes (CNTs) due to the publication of Sumio Iijima's article Helical microtubules of graphitic carbon in the magazine Nature in 1991 the interest in carbon nanotubes has rapidly increased. This bachelor thesis also deals with this popular material with the aim to functionalize CNTs for further uses in the microelectronic industry. A promising approach is the functionalization of the CNTs with metal nanoparticles or metal films. To achieve this, one can perform an atomic layer deposition (ALD) on CNTs. In the present work the Trimethylaluminum (TMA) ALD is the chosen process for the functionalization of the CNTs, which will be studied here. Since the available knowledge on the CNT-functionalization by gas phase reactions is very limited, a theoretical study of possible reaction pathways is necessary. Those studies are carried out with two modern quantumchemical programs, Turbomole and DMol³, which are described together with an introduction into Density Functional Theory, as well as an introduction of CNTs and the ALD process. A basic model of a CNT with a Single Vacancy defect, which had been selected according to the demands of the studies, is introduced. Because the TMA ALD process requires hydroxyl groups as its starting point, not only is the performance of a TMA ALD cycle on a CNT studied, but also reactions which result in the CNTs owning of hydroxyl groups. Consequently, this bachelor thesis will focus on two di erent aspects: The performance of one TMA ALD cycle and the study of possible educts for the TMA ALD process. This study of the educts includes possible structures which can be formed when a CNT comes into contact with air.

The mechanisms of thermal transport in defect-free silicon nanostructures are examined using a combination of lattice dynamics (LD) calculations and the Boltzmann transport equation (BTE). To begin, the thermal conductivity reduction in thin films is examined using a hierarchical method that first predicts phonon transport properties using LD calculations, and then solves the phonon BTE using the lattice Boltzmann method. This approach, which considers all of the phonons in the first Brillouin-zone, is used to assess the suitability of common assumptions used to reduce the computational effort. Specifically, we assess the validity of: (i) neglecting the contributions of optical modes, (ii) the isotropic approximation, (iii) assuming an averaged bulk mean-free path (i.e., the Gray approximation), and (iv) using the Matthiessen rule to combine the effect of different scattering mechanisms. Because the frequency-dependent contributions to thermal conductivity change as the film thickness is reduced, assumptions that are valid for bulk are not necessarily valid for thin films. Using knowledge gained from this study, an analytical model for the length-dependence of thin film thermal conductivity is presented and compared to the predictions of the LD-based calculations. The model contains no fitting parameters and only requires the bulk lattice constant, bulk thermal conductivity, and an acoustic phonon speed as inputs. By including the mode-dependence of the phonon lifetimes resulting from phonon-phonon and phonon-boundary scattering, the model predictions capture the approach to the bulk thermal conductivity better than predictions made using Gray models based on a single lifetime. Both the model and the LD-based method are used to assess a procedure commonly used to extract bulk thermal conductivities from length-dependent molecular dynamics simulation data. Because the mode-dependence of thermal conductivity is not included in the derivation of this extrapolation procedure, using it can result in significant error. Finally, phonon transport across a silicon/vacuum-gap/silicon structure is modelled using lattice dynamics and Landauer theory. The phonons transmit thermal energy across the vacuum gap via atomic interactions between the leads. Because the incident phonons do not encounter a classically impenetrable potential barrier, this mechanism is not a tunneling phenomenon. The heat flux due to phonon transport can be 4 orders of magnitude larger than that due to photon transport predicted from near-field radiation theory.

Chlorine solid-state nuclear magnetic resonance (SSNMR) is an ideal site specific probe of chloride-containing solids as SSNMR tensor properties are sensitive to the local chlorine environment. In this thesis, the development and use of chlorine SSNMR as a method to characterize a wide variety of chemical environments was explored. Ultrahigh field, and multi-field studies were essential to overcome the difficulties associated with the collection of chlorine SSNMR spectra. Benchmark chemical shift (CS) and electric field gradient (EFG) tensor data were collected for organic chloride systems, including several amino acid hydrochlorides. These experiments demonstrated the sensitivity of chlorine SSNMR to slight changes in chemical environment. Quantum chemical calculations were used to complement experimental data, with the gauge-including projector augmented wave DFT (GIPAW-DFT) method shown to yield better agreement than B3LYP or RHF methods. The GIPAW-DFT method was found to slightly, but systematically, overestimate the chlorine quadrupolar coupling constant and the CS tensor span. Other organic chlorides examined by chlorine SSMR included a known ion receptor, meso-octamethylcalix[4]pyrrole. This compound was found to have a very small quadrupole interaction (QI), but significant chemical shift anisotropy (CSA). GIPAW-DFT calculations were also utilized and, in combination with the experimental results, used to identify the solvate structure of the material analyzed by NMR. Chlorine SSNMR was further used to study different solvate structures and polymorphism. The technique was an effective means to distinguish different room temperature polymorphs of benzidine hydrochloride, despite the similarities of the chloride environments. In the case of magnesium chloride, chlorine SSNMR was sensitive to the level of hydration and through the use of GIPAW-DFT calculations, the identity of an unknown hydrate was determined. An analysis of several group thirteen chlorides demonstrated that chlorine SSNMR was also capable of characterizing the chlorine environment in cases where the QI is large, despite the resulting broad line widths. In these systems GIPAW-DFT calculations also yielded excellent agreement with experimental values. Throughout this research, chlorine SSNMR has been shown to be a useful and effective means to study both organic and inorganic chlorides, with computational methods proving to be an important complement to experimental data.

Thin metal films have found their use in many magnetic devices. They form pseudo two-dimensional systems, where the mechanisms for the magnetic interactions between the layers are not completely understood. Layered crystal structures have an advantage over such artificial systems, since the layers can be strictly mono-atomic without any unwanted admixture. In this study, some model systems of layered magnetic crystal structures and their solid solutions have been investigated by x-ray and neutron diffraction, Mössbauer and electron spectroscopy, heat-capacity and magnetic measurements, and first-principle electronic structure calculations, with the goal of deepening our understanding through controlled chemical synthesis. The compounds TlCo2S2, TlCo2Se2 and their solid solution TlCo2Se2-xSx, all containing well separated cobalt atom sheets, order with the moments ferromagnetically aligned within the sheets. In TlCo2S2, the net result is ferromagnetism, while TlCo2Se2 exhibits antiferromagnetism. The inter-layer distance is crucial for the long-range coupling, and it was varied systematically through Se-S substitution. The incommensurate helical magnetic structure found for TlCo2Se2 (x = 0) prevails in the composition range 0 ≤ x ≤ 1.5 but the pitch of the helix changes. The accompanying reduction in inter-layer distance on sulphur substitution varies almost linearly with the coupling angle of the helix. An additional competing commensurate helix (90°) appears in the medium composition range (found for x = 0.5 and 1.0). The systems TlCo2-xMexSe2 show helical magnetic ordering for Me = Fe or Cu, while a collinear antiferromagnetic structure occurs for Me = Ni. Magnetic order is created by iron substitution for copper in the Pauli paramagnetic TlCu2Se2, but now with the moments perpendicular to the metal sheets. TlCrTe2 forms a quite different crystal structure, with intra-layer ferromagnetic alignment and net collinear antiferromagnetism. In contrast to the other phases, the values of the moments conform well to a localised model for Cr3+.

I dagens läge har energifrågorna väckt ett stort intresse i samhället. Nu fokuseras det mer på att bygga energisnålare hus. En betydande faktor som påverkar energiförbrukningen i våra hus är köldbryggor. De uppstår då ett material med dålig värmeisolering bryter igenom ett material med bättre värmeisolering. Köldbryggor är nästan omöjligt att undvika, dock går alltid att reducera. I praktiken är det ofta inte möjligt att helt undvika köldbryggor, men det finns många olika möjligheter att minska köldbryggeffekten kraftigt. Detta eftersträvas för att uppnå lägre energikostnader eftersom köldbryggor kan medföra en betydande ökning av värmeförlusten. Avgränsningen för detta examensarbete framgår av titeln Köldbryggors inverkan på isoleringsegenskaper för sandwichelement, anslutning mellan fönster och yttervägg. Den främsta metoden som används för att åstadkomma resultatet är PC-programmet HEAT2, men litteraturstudier har också använts. HEAT2 är ett tvådimensionellt värmeflödesprogram, som beräknar den värmemängd som leds genom konstruktionsdelen. Den bygger på att dela in byggnadsdelen i ett rutnät (mesh). Ju fler rutor den blir uppdelad i, desto noggrannare resultat, men beräkningen blir samtidigt mer tidskrävande att utföra. En särskild analys gjordes med och utan den dränerande skyddsplasten i fönstrets överkant då materialet skär igenom värmeisoleringen vid betongklacken. Plasten har mångfaldigt högre värmekonduktivitet än värmeisoleringen, men den är bara 1 mm tjock. Beräkningsresultaten visar att skyddsplasten gav en betydande skillnad. / Currently, the energy issues brought a lot of interest in the community. Now is the focus more on building energy-efficient houses. A significant factor influencing energy consumption in our buildings is thermal bridges. They occur when a material with poor thermal insulation breaks through a material with better insulation. In practice it is often not possible to avoid thermal bridges completely, but there are many different options to reduce the thermal bridge effect significantly. This is desirable in order to achieve lower energy costs because thermal bridges can lead to a significant increase in the heat losses. The limitation of this degree project is evident from the title Thermal bridges impact on the insulation properties of sandwich panels, the connection between the windows and external walls The primary means used to achieve the results is the HEAT2 PC-program, but literature studies were also used. HEAT2 is a two-dimensional heat flow program that calculates the amount of energy passed through the part of the construction. It is based on the allocation of the construction into a mesh, i.e. a grid. The more the mesh is divided into the more accurate the results, but the calculations are at the same time more time consuming to perform. A separate analysis was done with and without the draining protective plastic in the window's top edge where the material is passing through the thermal insulation at the concrete heel. The plastic has many orders of magnitude higher thermal conductivity than the thermal insulation, but it is only 1 mm thick. The calculation results show that the plastic caused a significant difference.

This paper is about the extent to which simplified penetration calculations ofsmall-caliber projectiles is a useful tool for assessing the physical protectioncapability. The work should be seen as an attempt to create an accessible tool inthe form of a simplified equation that allows for a better and safer use of thenaval vessels. The tool will also be used at different levels so that decisions andinstructions could be clearer.Performed calculations show a very limited capacity of a ship's basic design interms of physical protection against the use of small-caliber projectiles.How do we know that the calculations correct? By verifying the calculations withpractical shooting tests, a substantial condition to answer the question will becreated. To shoot against a material with two different thicknesses estimated toproduce perforation and non-perforation is a good approximation of the equationusability in the context. / Det här självständiga arbetet handlar om till vilken grad förenklade penetrationsberäkningar av finkalibriga projektiler är ett användbart verktyg för att bedöma den fysiska skyddsförmågan hos ytstridsfartyg. Arbetet skall ses som ett försök att skapa ett tillgängligt verktyg i form av förenklad ekvation som möjliggör ett bättre och säkrare utnyttjande av fartygen. Verktyget ska också kunna användas på olika beslutsnivåer så att beslut och anvisningar kan bli tydligare. Genomförda beräkningar visar på en mycket begränsad förmåga hos vissa fartygs grundkonstruktioner när det gäller det fysiska skyddet mot de i uppsatsen använda projektilerna. Hur vet jag då att beräkningarna stämmer? Genom att verifiera beräkningarna med praktiska skjutprover skapas goda förutsättningar att kunna svara på frågan. Att skjuta mot ett material med två olika beräknade tjocklekar i syfte att uppvisa perforation och icke perforation ger en god uppfattning om ekvationens användbarhet i sammanhanget.

The experimental section in this thesis was based on the work of Kanan, M.W, et al reported in Science in December of 2008. A catalyst containing cobalt and phosphate was synthesized and used to decompose water into oxygen and hydrogen. This was done at nearly neutral pH. Cyclic voltammetry was performed to analyze the catalyst’s efficiency. Some surfaces were analyzed in a scanning electron microscope and the elemental composition was determined using energy-dispersive X-ray spectroscopy. A catalytic effect was observed at a potential of about 1,3 V. EDX showed Co at some of the surfaces. Quantum calculations were used to develop a model for the catalyst material. Molecular orbitals, interaction energies and vibrational frequencies were calculated for two different complexes of Co and phosphate. Patrik Larses was responsible for the electrochemical evaluation and synthesis in the experimental section of this thesis and Lina Tegesjö for the computational part.

This master thesis was provided by Scania AB. The objective of this thesis was to modify an application in the free Computational Fluid Dynamics software OpenFOAM to be able to handle spray and wall film modeling of a Urea Water Solution together with Conjugate Heat Transfer. The basic purpose is to widen the knowledge of the vaporization process of a Urea Water Solution in the exhaust gas after treatment system for a diesel engine by using OpenFOAM. First, urea has been modeled as a very viscous liquid at low temperature to mimic the solidication process of urea. Second, the development of the new application has been done. At last, test simulations of a simple test case are performed with the new application. The results are then compared with simplied hand calculations to verify a correct behavior of certain exposed source terms. The new application is working properly for the test case but to ensure the reliability, the results need to be compared with another Computational Fluid Dynamics software or more preferable, real experiments. For more advanced geometries, the continued development presented last in this thesis is highly recommended to follow.