Lévy flights and Lévy walks are two mathematical models used to describe anomalous diffusion(i.e. those having mean square displacements nonlinearly related to time (as opposed to Brownian motion)). Lévy flights follow probability distributions p(|r|) yielding infinite mean square displacements since some rare steps are very long. Lévy walks, however, have coupled space-time probability distributions penalising very long steps. Both Lévy flights and Lévy walks are dominated by a few long steps, but most steps are much, much smaller. The semi-experimental part ofthis work dealt with how fluorescent probes moved in systems of cationic starch and latex/solutions of dodecyl trimethyl ammonium bromide, respectively. Visually, no Lévy walks couldbe detected. However, mathematical regression suggested enhanced diffusion and subdiffusion. Moreover, time-dependent diffusion coefficients were calculated. Also examined was how Microsoft Excel could be used to generate normal diffusion as well as anomalous diffusion. / Lévyflygningar och Lévypromenader är matematiska modeller som används för att beskriva anomal diffusion (i.e. dessa då medelvärdet av kvadratförflyttningarna är icke-linjärt relaterat tilltiden (till skillnad från Brownsk rörelse)). Lévyflygningar följer sannolikhetsfördelningar p(|r|)som ger oändliga medelkvadratförflyttningar eftersom vissa steg är väldigt långa. Lévypromenader,å andra sidan, har kopplade rum-tid-sannolikhetsfördelningar som kraftigt reducerar demycket långa stegen. Både Lévyflygningar och -promenader domineras av ett fåtal långa steg ävenom de flesta steg är mycket, mycket mindre. Den semiexperimentella delen av detta arbetestuderade hur fluorescerande prober rör sig i katjonisk stärkelse respektive latex/lösningar avdodecyltrimetylammoniumbromid. Inga Lévypromenader kunde ses. Emellertid taladematematisk regression för att superdiffusion och subdiffusion förelåg. Tidsberoende diffusionskoefficienter beräknades också. I detta arbete undersöktes även hur Microsoft Excel kan användas för att generera både normal och anomal diffusion.

The amyloid-β peptide is an amphiphilic peptide that exhibits self-aggregating properties, forming the amyloid fibrils that can be found in the brains of Alzheimer patients. Today it is believed that it is the soluble Aβ oligomers rather than the mature fibrils that are the main neurotoxic species. These small peptide assemblies are known to associate with lipid membranes and form pores that can transport Ca2+ into the cell, which in part could be responsible for their neurotoxic properties. However, most biophysical methods that have been developed to study Aβ target either the monomer or the mature fibrils, and not the low abundance and polydisperse oligomers. In this work, a soft ionization mass spectrometry method that retains non-covalent oligomer interactions in the gas phase has been developed. Using this method, monomeric and oligomeric Aβ (1-40) from dimers up to octamers, except heptamers, were detected in vitro. It was also possible to detect and study the effects of peptide modifications such as methionine-35 oxidation. As mass spectrometry is a non-averaging technique the aggregation kinetics for reduced and oxidized peptides are followed simultaneously, and the results showed that the oxidized form of Aβ(1-40) aggregates slower and forms lower amounts of soluble oligomers than the reduced form. Additionally, Aβ(1-40) interactions with zwitterionic SB3-14 detergent micelles were studied in the gas phase, and it was demonstrated that Aβ-micelle complexes can survive in the mass spectrometer and be identified. Detergent head group charges seem to be essential for peptide-micelle interaction, both in the gas phase and in solution as no structure induction is observed upon addition of the non-ionic detergent DDM. Overall gas phase and solution properties agree well, which is encouraging for future gas phase studies of Aβ interactions with membrane mimetics.

This master thesis project was carried out at SP Technical Research Institute of Sweden within the FORMAMP project which goal is to increase the efficiency and stability of antimicrobial peptides (AMPs) by exploring and developing a number of innovative formulation strategies for the drug delivery of those systems. In view of the growing problem of bacterial resistance to traditional antibiotics, AMPs represent one of the most promising alternatives as therapeutics against infectious diseases: besides having a fast and non-specific mechanism of action, they are less prone to bacterial resistance. In this project, the goal was to develop an efficient method for the formulation of hexagonal lyotropic phase nanodispersions (called hexosomes) as drug delivery vehicles for the AP114, DPK-060 and LL-37 AMPs. Then, these formulations were characterized through size measurements, zeta potential measurements, SAXS, cryo-TEM and UPLC and their stability was assessed. Lastly, the interaction of these systems with model bacterial membranes was tested through QCM-D and ellipsometry. The relevant samples were found to have a hexagonal structure with the lattice parameter being larger when peptide was loaded. The systems were observed to be sufficiently stable and the peptide loading efficiency was found to be higher than 90% in most cases. The hexosomes loaded with LL-37 were observed to preserve the effectiveness of the peptide when interacting with the model membrane through QCM-D.

The increasing prevalence of glass windows in modern buildings has raised the demand for solar control windows that possess climate-appropriate properties. Glass windows made of abundant and low-cost materials which can both decrease the heating energy consumption as well as enhance the light climate indoors would sufficiently meet the goals of economical yet uplifting buildings. The main objective of this thesis was to examine whether a plasmonic hybrid interface, comprising three layers of thin films (gold nanoparticles of approximately 10 nm, ZrO2 with a thickness range of 20-35 nm, and ZnO with a thickness of approximately 20 nm), could achieve the upconversion of infrared light to visible light through a multiphoton absorption process in the ZnO layer. If successful, this configuration, in conjunction with an established layer capable of downconverting ultraviolet light to visible light, would be applied to commercially available glass windows to enhance the solar utilization and improve indoor lighting conditions. ZnO was selected as the upconversion material due to its wide emission range in the visible spectrum, indicative of intermediate electron states between the valence and conduction bands suitable for excitation. The objective of the plasmonic material, the gold nanoparticles, was to increase the probability of the upconversion process by utilizing the enhanced electric field resulting from plasmons localized at the surface of the gold nanoparticles. ZrO2 served as a separator layer between the plasmonic material and the ZnO, to effectively preventing charge transfer and ensuring that any upconversion or other photoluminescence processes were purely photonic. Various optical experimental techniques were employed in this study to assess any upconversion, plasmon enhancement, and map the intermediate electron states of the ZnO. The ZrO2 layer successfully prevented charge transfer between the layers. However, the influence ofthe gold’s surface plasmons and it’s enhanced electric field on ZnO emission varied among the samples, likely due to the synthesis processes. Ultimately, the plasmonic hybrid interface investigated in this thesis did not exhibit detectable upconversion when illuminated with either 600 or 750 nm light. Further research is necessary to increase the density of intermediate electron states in ZnO, along with optimization of the thin film synthesis to enhance plasmon effects. These advancements would augment the probability of detectable upconversion.

Tidigare studier har visat att äggläggande malariavektorer attraheras till vissa flyktiga organiska ämnen (VOC) som finns i olika gräsarter. Syftet med den här studien var att verifiera att flyktiga organiska ämnen finns i fyra olika gräsarter från Kenya; Panicum repens,Cynodon dactylon och Cyperus papyrus med Pennisetum setaceum rubrum som kontroll förde andra gräsarterna. För att analysera de flyktiga organiska ämnena extraherades gräset medhjälp av ultraljudsextraktion (UAE) och fastfasextraktion (SPE). De flyktiga organiska ämnena analyserades med gaskromatografi- masspektrometri (GC-MS). På grund av utbrottet av COVID-19 så analyserades istället resultat från en tidigare studie som använde samma metod. Det visades att Cyperus rotundus innehöll flera olika terpener och det antogs att Cyperus papyrus också innehåller några av dess föreningar. Det drogs också slutsatsen attbåde UAE och SPE ska användas för att ge bästa resultat med avseende på mängden analytersom extraherats. Fortsättningsvis så drogs slutsatsen att då UAE ska användas så är acetonitril att föredra över metanol som lösningsmedel. Den här studien är en översikt av den tidigare nämnda metodiken.

Plasmonics have attracted significant attention from the scientific community for photoelectrode technologies since they offer tunability, large light absorption cross-sections, transparency and potential scalability. On the downside, plasmonics exhibit large absorption cross sections in a narrow window compared to the total electromagnetic spectrum, leading to relatively small efficiencies. It has been already demonstrated, that coupling plasmonics with a Fabry Pérot nanocavity can significantly enhance the absorption of light in photoelectrode systems. Traditionally Fabry Pérot nanocavities are fabricated through clean room processes hindering their scalability. In this project, we report the successful enhancement of light absorption in a plasmonic photoelectrode system via a Fabry Pérot nanocavity that has been produced via solution methods. Furthermore, we report significant evidence of enhancement in the electrochemical properties of the system fabricated.

To optimize contrast agent in MRI scan region, e.g. to enhance paramagnetic relaxation in the MRI scan fields(0.1T-3T), one possible way is to slow down the tumbling of the paramagnetic complex. The effect of slowing down the reorientational motion of the complex to increase relaxivity is obvious and this strategy has already been employed in producing MRI contrast agent that can bind to specific proteins. An example is MS-325 binds to human serum albumin(HSA). The slow down effects on the ligands around paramagnetic ion, and on the zero field splitting(ZFS) interaction are under studies and the physics behind is still not clear. In this thesis, a generalized Solomon-Bloembergen-Morgan(GSBM) theory together with stochastic Liouville approach(SLA), is applied to investigate the mechanism behind the slow down effects. Two gadolinium complexes, MS-325+HSA and Gd(H2O)83++glycerol are studied by means of NMRD and ESR experiments. GSBM is a second order perturbation theory with closed analytical form. The computation based on this theory is fast, but it has its limitation and in the case of Gd(S=7/2) the ZFS strength times its correlation time(Δt.τƒ) should be less than 0.1. In comparison, the SLA is an "exact" theory that can evaluate the validity of GSBM calculation. However, the calculation in SLA is time consuming due to the large matrix it constructed. The major model used in GSBM is a two dynamic model, characterized by transient ZFS Δt and static ZFS Δs and their corresponding correlation time τƒ and τR, while in SLA the model is only described by Δt and τƒ. A combined NMRD and ESR analysis is used to understand the details of ZFS interaction. Both models can reproduce experimental NMRD profiles and model parameters are similar; for ESR linewidths the model parameters are quite different. The fitting results indicate the NMRD profiles are less sensitive to the detail expression of ZFS correlation function. In order to interpret both NMRD and ESR experiments with identical parameters, a more complex ZFS interaction model should be developed.

<p>Adsorption of organic molecules at a surface of titanium dioxide (101) anatase is studied using quantum-chemical density functional theory. Anatase can be used in solar cells. For the clean anatase surface the band gap is so large that only UV-light can excite electrons. Different groups with conjugated systems are attached to obtain a more suitable band gap. </p><p>Phenol was attached in different positions to a cluster of anatase and geometry optimized using the B3LYP-functional. The geometry that was energetically most favorable was used to put in phenylmethanol, phenylethanol, naphthol, 2-phenanthrol, 1-pyrol and 2-perylol. To give a more realistic model of phenol at anatase, a study of a two- dimensional periodic anatase surface was also made. </p><p>Molecular orbitals were calculated to study the overlap between HOMO and LUMO orbitals. The calculation shows that phenol will remain as a molecule and will not dissociate. The band gap gets smaller when molecules are attached at the cluster and with 2-perylol it reaches the energy of visible light. </p><p>The molecular orbitals for HOMO, LUMO and LUMO of the adsorbed molecule were investigated. HOMO was localized at the molecule, LUMO at the cluster and LUMO of the adsorbed molecule move closer to the energy of LUMO when the number of rings increases.</p>

<p>To optimize contrast agent in MRI scan region, e.g. to enhance paramagnetic relaxation in the MRI scan fields(0.1T-3T), one possible way is to slow down the tumbling of the paramagnetic complex. The effect of slowing down the reorientational motion of the complex to increase relaxivity is obvious and this strategy has already been employed in producing MRI contrast agent that can bind to specific proteins. An example is MS-325 binds to human serum albumin(HSA). The slow down effects on the ligands around paramagnetic ion, and on the zero field splitting(ZFS) interaction are under studies and the physics behind is still not clear. In this thesis, a generalized Solomon-Bloembergen-Morgan(GSBM) theory together with stochastic Liouville approach(SLA), is applied to investigate the mechanism behind the slow down effects. Two gadolinium complexes, MS-325+HSA and Gd(H₂O)₈³⁺+glycerol are studied by means of NMRD and ESR experiments.</p><p>GSBM is a second order perturbation theory with closed analytical form. The computation based on this theory is fast, but it has its limitation and in the case of Gd(S=7/2) the ZFS strength times its correlation time(Δ<i>t</i>.<i>τ</i>_ƒ) should be less than 0.1. In comparison, the SLA is an "exact" theory that can evaluate the validity of GSBM calculation. However, the calculation in SLA is time consuming due to the large matrix it constructed. The major model used in GSBM is a two dynamic model, characterized by transient ZFS Δ<i>t</i> and static ZFS Δ<i>s</i> and their corresponding correlation time <i>τ</i>_ƒ and <i>τR</i>, while in SLA the model is only described by Δ<i>t</i> and <i>τ</i>_ƒ. A combined NMRD and ESR analysis is used to understand the details of ZFS interaction. Both models can reproduce experimental NMRD profiles and model parameters are similar; for ESR linewidths the model parameters are quite different. The fitting results indicate the NMRD profiles are less sensitive to the detail expression of ZFS correlation function. In order to interpret both NMRD and ESR experiments with identical parameters, a more complex ZFS interaction model should be developed.</p>

<p>This thesis describes water proton and deuterium relaxation processes, as seen by Nuclear Magnetic Resonance (NMR) spectroscopy, using Brownian Dynamics (BD) or Molecular Dynamics (MD) simulations. The MD simulations reveal new detailed information about the dynamics and order of water molecules outside of a lipid bilayer. This is very important information in order to fully understand deuterium NMR measurements in lipid bilayer systems, which require an advanced analysis, because of the complicated water motion (such as tumbling and self-diffusion). The BD simulation methods are combined with the powerful Stochastic Liouville Equation (SLE) in its Langevin form (SLEL) to give new insight into both ¹H₂O and ²H₂O relaxation. The new simulation techniques which combine BD and SLEL can give important new information in cases where other methods do not apply. The deuterium relaxation is described in the context of a water/lipid interface and is in a very elegant way combined with the simulation of diffusion on curved surfaces developed by our research group. ¹H₂O spin-lattice relaxation is described for paramagneticsystems. With this we mean systems with paramagnetic transition metal ions or complexes, that are dissolved into a water solvent. The theoretical description of such systems are quite well investigated but such systems are not yet fully understood. An important consequence of the Paramagnetic Relaxation Enhancement (PRE) calculations when using the SLEL approach combined with BD simulations is that we obtain the electron correlation functions, which describe the relaxation of the paramagnetic electron spins. This means for example that it is also straight forward to generate Electron Spin Resonance (ESR) lineshapes.</p>