Interphase phenomenon gains more and more interest throughout the research community. An interphase is formed between a filler particle and a polymeric matrix, and it may constitute almost the entire volume of a nanocomposite. If the interphase have favorable mechanical properties it will thus result in a nanocomposite with such properties. Therefore, understanding the principles of its formation and properties are crucial in order to design advanced nanocomposites. This thesis focuses on PDMS-carboxylic acid modified latex nanoparticles (PDMS-CML) surface composites investigated by means of Atomic Force Microscopy (AFM). A new sample preparation method was designed and utilized together with the Gel Trapping Technique (GTT). Quantitative Imaging Mode and Contact Mode were utilized in the AFM studies. Topography and nanomechanical properties were investigated and compared for pure PDMS and PDMS containing the nanoparticles. Further, Contact Mode was used to investigate nanoscale wear of the samples in order to elucidate the interactions strength between the nanoparticles and the matrix. / Egenskaper hos interfaser är ett område som röner allt större intresse hos forskarna inom materialområdet. En interfas bildas mellan en fillerpartikel och en polymermatris, och den kan utgöra den största volymen i en nanokomposit. Ifall interfasen har fördelaktiga mekaniska egenskaper så resulterar det alltså i att nanokompositen också får det. Det är därför viktigt att först principerna för hur interfasen bildas och får sina egenskaper om man vill framställa avancerade nanokompositer. I det här avhandlingsarbetet lades fokus på PDMS och karboxylsyrefunktionaliserade latex nanopartiklar som bildade en nanokomposit yta, vilken studerades med atomkraftsmikroskopi (AFM). En ny framställningsmetod togs fram och utnyttjades tillsammans med den så kallade ”Gel Trapping” tekniken (GTT). Quantitative Imaging och kontakt mode utnyttjades vid AFM studierna. Topografin och de nanomekaniska egenskaperna studerades för ren PDMS och PDMS blandat med nanopartiklarna. Nötning på nanometernivå studerades också, och dä med AFM i kontakt mode.

Semiconductor colloidal quantum dots have an interesting potential to increase solar cell efficiency, with strong absorption in the infrared region and a tunable band gap. In this work an attempt was made to adopt a manufacturing process for PbS quantum dot solar cells, proven successful at Uppsala University. Two optimizations were investigated and the stability of the quantum dot films was analyzed with regards to three storage conditions, varying oxygen accessibility and light exposure, and measured with UV-Vis spectroscopy and X-ray photoelectron spectroscopy. Functioning solar cells were obtained but with lower performance than the results from Uppsala. Optimizations were partly successful with regards to improved spreading of the EDT solution on the PbS quantum dot film using ethanol and methanol as solvents. No improved cell performance was observed by applying both QD films inside argon atmosphere, as opposed to only the first one. Clear differences in oxidization of the films and loss of iodine ligand could be identified for the different storage conditions, with best stability exhibited by films stored under argon atmosphere. / Kvantprickar av halvledande material har en intressant potential att förbättra solcellers verkningsgrad genom en stark absorption inom de infraröda spektrat och ett justerbart bandgap. I detta arbete gjordes ett försök att återskapa en tillverkningsprocess av kvantprickssolceller av PbS, som visat sig framgångsrik vid Uppsala universitet. Två optimeringar undersöktes och stabiliteten av kvantpricksfilmerna analyserades med avseende på tre förvaringsmiljöer med olika exponering för ljus och syre, och mättes med UV-visspektroskopi samt röntgenfotoelektronspektroskopi. Fullt fungerande solceller framställdes men med en lägre prestanda jämfört med resultaten i Uppsala. Optimeringarna var delvis lyckade gällande spridning av EDTlösningen på kvantpricksfilmen av PbS genom att använda etanol och metanol som lösningsmedel. Ingen förbättrad prestanda observerades hos cellerna genom att applicera båda kvantpricksfilmerna i argonatmosfär, jämfört med endast den första. Tydliga skillnader i oxidation för filmerna samt förluster av jodligand kunde identifieras för de olika förvaringsmiljöerna, med bäst stabilitet uppvisad av filmerna som förvarades i argonatmosfär.

Lateral self-exchange of charge across dye-sensitized film is a phenomenon that may play animportant role in effectivizing H2 production from water via solar energy, and shows potential forother interesting applications. The rate of charge movement via lateral self-exchange across afilm is often quantified in terms of apparent diffusivity of charge, Dapp. In this project, it wasinvestigated how Dapp varies with applied potential, as preliminary results had shown resultsinconsistent with current theoretical understanding. To examine this discrepancy, Dapp wascalculated for different applied overpotentials on a ZrO2 film sensitized with the dye D35. It wasconcluded that values of Dapp vary with overpotential close to the dye’s redox potential, aspredicted by theory. Different dyes may yield other results, and further research on the subject isneeded. Interesting and unexplained differences in kinetics for oxidation and re-reduction of thedye were found, which prompts further studies on the matter.

Hos vissa grupper är sockerkonsumtionen för hög i dagens samhälle. Sackaros som är en annan benämning för strösocker, har hög energitäthet men innehåller inga mikronäringsämnen. Vid en hög konsumtion av sackaros ökar risken för att få i sig tillräcklig mängd av mikronäringsämnen. Dessutom kan det även medföra ett för högt energiintag som i sin tur ökar risken att drabbas för diabetes och hjärt-kärlsjukdomar. Det kan därför vara lämpligt att reducera mängden tillsatt sackaros i livsmedel. Ett populärt livsmedel där sackaros utgör en betydande del är glass. Syftet med detta examensarbete var att utveckla en jordgubbssorbet där halten fruktpuré var så stor som möjlig och mängden tillsatt sackaros var minimal. Då den totala halten socker är kritisk för den upplevda smaken och helhetsintrycket av en sorbet, var det undersökta intervallet av tillsatt sackaros begränsat. De jordgubbssorbeter som undersöktes hade en total sackaros-halt på 20,3%, 18,7% och 17,1%. De metoder som användes under arbetet för att undersöka sambandet mellan sackarosinnehållet och sorbetens egenskaper var fryspunktsbestämning, smälthastighetsanalys, mikroskopering, bestämning av inkorporerad luft och sensorisk utvärdering. De genomförda analyserna på de olika sorbetsammansättningarna visade att mängden tillsatt sackaros påverkade sorbetens fysikaliska och sensoriska egenskaper. Den sorbet med lägst halt tillsatt sackaros hade högst fryspunkt och smälthastighet men minst mängd inkorporerad luft utifrån mikroskopanalys och overrun-beräkningar. Detta till skillnad från den sorbet med högst halt tillsatt sackaros som hade motsatta värden med lägst värden på fryspunkt och smälthastighet och mest mängd inkorporerad luft. Den sensoriska utvärderingen av de olika tillverkade sorbeterna påvisade en signifikant skillnad i textur, så som mjukhet och isighet. Inga signifikanta skillnader kunde däremot påvisas för de andra sensoriska egenskaperna som testades (färg, förväntad upplevelse, sötma och fruktighet). Intressant nog var ingen av de tillverkade sorbetsammansättningarna som ansågs vara en sämre produkt än originalprodukten med en tillsatt sackaros-halt på 20,3%.   Sammanfattningsvis har detta examensarbete visat på möjligheten att minska mängden tillsatt sackaros i livsmedel så som sorbet och fortfarande erhålla en likvärdig produkt. En liten minskning av socker i flera livsmedel kan på sikt bidra med ett lägre intag av tomma kalorier, vilket kan vara bra för folkhälsan. / In some groups, sugar consumption is too high in today's society. Saccharose, another term for granulated sugar, has a high energy density but contains no micronutrients. With a high consumption of saccharose, the risk of ingesting a sufficient amount of micronutrients increases. In addition, it can also lead to an excessive energy intake, which in turn increases the risk of developing diabetes and cardiovascular disease. It may therefore be appropriate to reduce the amount of added saccharose. A popular food where saccharose makes up a significant portion is ice cream. The purpose of this thesis was to develop a strawberry sorbet where the content of fruit puree was as large as possible and the amount of added saccharose was minimal. As the total sugar content is critical for the perceived taste and overall impression of sorbet, the range of added saccharose examined was limited. The strawberry sorbets examined had a total saccharose content of 20.3%, 18.7% and 17.1%. The methods used during the work to investigate the relationship between the saccharose content, and the properties of the sorbet were freezing point determination, melting rate analysis, microscopy, determination of incorporated air and sensory evaluation. The analyzes performed on the different sorbet compositions showed that the amount of added saccharose affected the physical and sensory properties of the sorbet. The sorbet with the lowest added saccharose had the highest freezing point and melting rate but the least amount of incorporated air based on microscope analysis and overrun calculations. This contrasts with the sorbet with the highest content of added saccharose which had opposite values ​​with the lowest values ​​of freezing point and melting rate and the most amount of incorporated air. The sensory evaluation of the various manufactured sorbets showed a significant difference in texture, such as softness and iciness. However, no significant differences could be detected for the other sensory properties tested (colour, expected experience, sweetness and fruitiness). Interestingly, none of the manufactured sorbet compositions was a worse product than the original product with an added saccharose content of 20.3%. In summary, this thesis has shown the possibility of reducing the amount of added saccharose in foods such as sorbet and still obtaining an equivalent product. A small reduction in sugar in several foods can in the long run contribute to a lower intake of empty calories, which can be good for public health.

The world is facing a climate crisis and to be able to solve it society needs to decrease the use of fossil fuels and find renewable alternatives. Solar energy is a great contender for a renewable energy source since it can be harvested for eternal time. One of the problems with the solar cells available today is that they are more expensive than fossil alternatives, and the process of making them still uses a lot of resources and energy. However, in the last decade an alternative has arisen; perovskite solar cells. Due to the fact that perovskite solar cell production uses less energy and resources than the current silicon solar cell, perovskite solar cells are more cost effective. The main problem with perovskite solar cells is that they are too unstable and do not last very long. One way to stabilize them is to introduce one more cation and make hybrid perovskites. The purpose of this project was to synthesize a perovskite material with the chemical formula AA’PbI3 (A = Cs, A’ = dimethylammonium or ethylammonium) to see if any of the compositions would generate a stable black cubic phase, which is the optimal phase of the perovskite. Mesoporous N-I-P solar cells were created by a layer by layer deposition method. The perovskite layer was added using a spin-coater to deposit the perovskite solution. The films were then characterized using XRD and UV/Vis absorption spectroscopy. Due to the coronavirus pandemic of 2020, the hole transport material and gold electrode were not added to the solar cell. As a consequence of this, not all of the compositions were synthesised which also means that the results are not conclusive. It was observed that all of the films were yellow, which indicates that none of the perovskites achieved a cubic structure. An explanation could be that some parts of the synthesis needs to be done inside a glove box where the environmental variables like humidity could be controlled. The XRDs show that some films had the expected perovskite composition, while some perovskites had decomposed into its starting materials. For hybrid components and pure ethylammonium perovskite film it was harder to confirm our conclusion since no characterization of single crystals was available for these components. However, it was determined that the addition of cesium did make the perovskites more stable.

In the Swedish concept for final disposal of spent nuclear fuel, referred to as KBS-3, a three-layered protection system is used. The system consists of a copper canister holding the spent nuclear fuel deposited 500 meters in a repository built in groundwater saturated granitic rock. The copper canisters are placed in deposition holes, buffered and backfilled by bentonite clay. One of the challenges associated with this system is the long-term exposure of the engineered barriers i.e. the canister including the spent fuel and the cast iron insert as well as the bentonite buffer to ionizing radiation. The possible effects of radiation on the materials in the engineered barriers have been studied not only by the Swedish Nuclear Fuel and Waste Co (SKB), but also by academia nationally and internationally. In this work, literature studies have been carried out to investigate whether all possible/potential effects of ionizing radiation from the spent nuclear fuel on the engineered barriers have been considered by SKB. Apart from a general summary of the relevant issues in chapter one, regions within the KBS-3 design where enhanced radiation may occur have been identified and the related radiation induced processes have been summarized in chapter two. These issues include effects of water-radiolysis on the spent fuel, the cast-iron insert and other ferrous materials, the copper shell and the bentonite buffer. Three types of possible damages have been identified: the microstructural defects in the ferrous materials by direct radiation, the radiation-induced microstructural alterations of the spent fuel and the bentonite and radiation-induced oxidation i.e. dissolution of the fuel and corrosion of the ferrous metals and the copper. The relevant SKB documents have been identified (in chapter 3) to be the SR-Site main report, the underlying Process reports and reports of FUD-programs. Apart from these documents, other SKB technical reports and open literature are used as basis for assessing whether all the issues mentioned in chapter two of this study have been considered by SKB.  According to the assessment, most of the significant issues mentioned in chapter two have been mentioned and discussed in the identified SKB documents. In the main safety assessment, i.e. the SR-Site project, the significance of most of the radiation processes has been based on dose levels expected at the different regions within the KBS-3 design. Irrespective of the assessments in SR-Site though, the current understanding of the relevant issues and plans for future research efforts summarized in FUD-programs reflect the research developments. However, the recent developments in understanding of radiation-induced effects on montmorillonite and the corrosion of copper in argon atmosphere need to be given due importance in coming FUD-programs. A separate investigation of radiation effects on FSW-joints may contribute to removal of the remaining uncertainties. In addition, mechanism involved in radiation-induced fuel dissolution and copper corrosion may require more research efforts than those planned. / Det svenska konceptet för slutförvar av använt kärnbränsle, KBS-3, består av tre barriärer som är tänkt att skydda omgivningen mot joniserande strålning från använt kärnbränsle. Systemet består av specialtillverkade kopparkapslar som innehåller det använda kärnbränslet. Kapslarna förvaras i deponeringshål 500 meter ner i berggrunden och är inneslutna i bentonitlera. En av frågeställningarna associerade med djupt geologiskt förvar av kärnbränsle är hur de konstruerade barriärna, alltså kopparhöljen som omsluter gjutjärninsatsen och det använda kärnbränslet samt bentonitleran, kan påverkas av joniserande strålning från det använda kärnbränslet. Möjliga strålningseffekter på de skyddande barriärna har studerats nationellt och internationellt. Syftet med denna studie var att utvärdera huruvida SKB har i sina säkerhetsanalyser av slutförvaret tagit tillräcklig hänsyn till effekter av joniserande strålning på de konstruerade barriärna. Studien består av tre kapitel där kapitel 1 utgör en generell sammanfattning av frågeställningar kopplade till KBS-3 barriärer. I kapitel 2 har områden i och omkring de konstruerade barriärna där joniserande strålning från använt kärnbränsle kan förekomma identifierats och möjliga strålningsinducerade processer i dessa områden sammanfattats. Tre typer av möjliga strålningsinducerade skador har identifierats: 1) strålningsinducerade mikrostrukturella defekter i metaller som förekommer i systemet, 2) strålningsinducerade mikrostrukturella förändringar i använt kärnbränsle och i bentonitleran samt 3) strålningsinducerad oxidation, dvs. upplösning av det använda kärnbränslet och korrosion av metaller som förekommer i systemet. SKB-dokumenten som identifierats (i kapital 3) som relevanta för utvärderingen i denna studie är följande: Säkerhetsanalysen (SR-Site), tekniska rapporter som ligger till grund för SR-Site och FUD-programmen. Enligt bedömningen i denna studie har SKB tagit hänsyn till de flesta relevanta frågeställningarna kopplade till strålningsinducerade effekterna på de konstruerade barriärna. I SR-Site har de flesta bedömningar relaterade till och om signifikansen hos de strålningsinducerade processerna baserats på doser och dosrater som förväntas förekomma i och omkring de konstruerade barriärna. Oavsett bedömningarna i SR-Site har dock de mest relevanta frågeställningarna tagits upp i FUD-programmen och framtida forskningsinsatser i enlighet med det som av SKB har uttryckts som behov av en utökad processförståelse. Dessa frågeställningar reflekterar väl de mest signifikanta utvecklingarna som rapporterats i öppna vetenskapliga studier om strålningsinducerade processer som kan förekomma i ett djupt geologiskt förvar för använt kärnbränsle. De senaste rapporterade observationerna om strålningseffekter på montmorillonit och kopperkorrosion i argonatmosfär måste dock tas upp och diskuteras i de kommande FUD-programmen. Separata studier av strålningseffekter på koppardelar som har behandlats med FSW-teknik rekommenderas. För att uppnå en bättre och djupare förståelse för de förekommande mekanismerna i strålningsinducerad upplösning av använt kärnbränsle krävs sannolikt mera forskningsinsatser än de planerade.

Fosfoniumjonvätskor har tidigare studerats som potentiella nya avancerade smörjmedel på grund av sina unika fysikaliska egenskaper och fördelar jämfört med både traditionella smörjmedel och andra typer av jonvätskor. Dessa studier har uppvisat lovande resultat med avseende på reducering av nötning och friktion såväl som kontroll av dessa parametrar med en pålagd elektrisk potential. En multitud av frågor återstår dock att besvara om strukturering av jonarter i den skyddande gränssnittfilmen som bildas och kopplingen mellan strukturella drag i de involverade jonarterna och den skyddande funktionen av gränsnittsfilmen. I denna avhandling studeras ett flertal mono och dikatjon fosfoniumjonvätskor med icke halogena bis(oxalato)borat anjoner såväl som en binär blandning av dessa av intresse som nya avancerade smörjmedel och som additiv med neutronreflektometri vid ett elektrifierat elektrodgränssnitt med syfte att studera strukturella egenskaper av den gränsnittsfilmen som bildas samt elektroresponsiviteten av denna film. Resultaten av detta uppvisar egenskaper om både struktureringen av jonarterna och deras elektroresponsivitet av intresse för den fortsatta utvecklingen av avancerade smörjmedelslösningar med fosfoniumjonvätskor. / Phosphonium ionic liquids(ILs) has previously been investigated as advanced novel lubricants because of their physical unique properties and advantages compared to traditional lubricants and other ILs. These studies have showed promising results in wear and friction reduction as well as the tribotronic control of those properties. A multitude of questions however remain about the interfacial structuring of these protective films and the connection between structural features in the ionic species to the protective function of the interfacial film.In this thesis multiple non-halogenated mono- and di-cationic phosphonium ionic liquids with bis(oxalato)borate anion as well as a binary mixture of interest for advanced neat lubricants or additives has been studied by neutron reflectometry at an electrified electrode interface to investigate interfacial properties and electroresponsiveness of the species. The results elucidate properties of the structuring of key to the further development of phosphonium ILs for use in advanced lubrication formulations.

In this work 23Na MAS NMR was validated as a successful quantitative method for studies of exchanging sodium in bentonites useful, in particular, for studies of ion-exchange kinetics. Na-enriched bentonites equilibrated in a re-circulated process water at iron-oxide pelletizing plants may acquire properties of Ca-bentonites after already 20 minutes of the equilibration time, since >50 % of sodium ions will be exchanged by calcium ions during first minutes of bentonite placed in contact with the process water. It was shown that all sodium activated bentonites used in this study exchange >50% of sodium in Na+/Ca2+ and ca 20 % of sodium in binary Na+/Mg2+ systems with the same bentonite/solution ratio and same concentrations of these ions in aqueous solutions as in the process water at a pelletizing plant. In total, approximately 50 % of the exchangeable sodium in original bentonites was exchanged after equilibrating of bentonites in the process water already after 20 minutes. Experimental Na+/Ca2+ exchange curves for ‘model’ Ca2+(aq) solutions and for process water are very similar as Ca2+ is the dominant constituent in the process water. Since bivalent ions (Ca2+ and Mg2+) that present in the process water readily replace Na+ ions, Na-bentonite transforms into Ca- or Mg- bentonite, which have worse rheological, swelling and, therefore, binding properties. This ion-exchange process can influence the binder performance in the pelletizing process. Taking into account that fluorapatite is one of the components present in a blend of minerals processed, possible interactions between orthophosphate (the principal anionic component of apatites) and bentonites in aqueous suspensions are considered. It was found that sorption of orthophosphate on Ca-montmorillonite follows a different pattern from sorption of orthophosphate on aluminum oxides and kaolinite. While there is a small amount of sorption below pH 7, which may involve inner-sphere complexation and precipitation of AlPO4 to Al-OH edge sites on the montmorillonite crystals, most sorption of orthophosphate occurs at higher pH. Both macroscopic sorption measurements and solid-state 31P MAS NMR suggest that above pH 7 there is precipitation of proton depleted calcium phosphate phases. Based on both 31P chemical shifts and 31P chemical shift anisotropies it was concluded that the principal precipitated phased are most likely ‘brushite-like’ phases. Very short spin-lattice T2(31P) relaxation times (≤100 μs) for the orthophosphate/bentonite systems can possibly be explained by the presence of paramagnetic Fe in bentonites. Since there are insufficient concentrations of soluble Fe species in the supernatant solution that may give rise to the observed effects, it is likely that orthophosphate is precipitated as thin layers on the surfaces of montmorillonite crystals, where phosphorus may interact with Fe atoms present in the crystal lattice. PO4-tetrahedra in sorbed species can be also distorted giving rise to a larger 31P CSA than for pure ‘apatite-like phases’. 29Si MAS and 1H-29Si CP/MAS NMR experiments on bentonite samples also performed in this work provide information about impurities of quartz in bentonites, a level of substitution of aluminum by iron atoms in the structure of montmorillonite and about the degree of hydration of montmorillonite. 29Si NMR experiments on bentonite incubated with waterglass in aqueous suspensions at concentrations of sodium silicates as in the process water demonstrated that one can follow the process of polymerization of waterglass in solutions and also detect sodium silicates polymerized on surfaces of bentonites already after 1 hour of incubation. Polymerized waterglass sorbed on bentonite surfaces may also alter rheological, swelling and, therefore, binding properties of sodium-activated bentonites used in pelletization of iron-oxide ores.

The objective of this study is to observe how changing amount or ratio between dried mixes of poly-methyl-methacrylate and poly-styrene change the surface appearance, and how the results might inform future design of Organic photovoltaic cells, whom are based on polymer mixtures and heavenly dependent on the arrangement of polymers. An atomic force microscope was used on glass surfaces coated in a poly-methyl-methacrylate/poly-styrene matrix and dried from either dichloromethane or ethyl-acetate to determine surface appearance. Differing polymer mass-fractions or molecular weights matrices were assessed to determine their potential effects on surface domain and roughness size. In addition, an evaporation test was conducted to compare the solvent’s vapour pressure and how rates of evaporation change with the different polymer blends in solution. The result of atomic force microscope analysis pointed towards about 70% larger domains for ethyl-acetate than dichloromethane in general for the molecular weights samples, within the general trend another could be parsed; poly-styrene length is the major factor compared to poly-methyl-methacrylate for increasing domain size. When it came to mass-fractions, both poly-styrene static and poly-methyl-methacrylate static with varying poly-methyl-methacrylate and poly-styrene respectively was examined. Therein it was found that a fraction increases of poly-methyl-methacrylate shrunk domain size about 10% while increasing poly-styrene fractions grew domain sizes about 32%. However, unlike molecular weights, where surface roughness increased with longer polymers regardless if that was poly-methyl-methacrylate or poly-styrene, mass-fractions roughness always dropped whenever fraction size disparity grew, possibly due to homogenisation of the surface. In conclusion shorter and in excess polymers of poly-methyl-methacrylate produced smaller domains when paired with similar length poly-styrene in an accommodating solvent of high vapor pressure. Although lower vapour pressures are also feasible but at the cost of generally larger domain sizes.

The Diels-Alder is an important reaction that is one of the primary tools for synthesizing cyclic carbon structures, while simultaneously introducing up to four stereocenters in the resulting product. Not only is it a widely explored reaction in organic chemistry, but a vital tool in industry to construct novel compounds for pharmacological applications. Still, a remaining concern is the fact that upon the introduction of stereogenic carbons, the possibility of stereoselective control is greatly diminished. A common solution to the problem of undesirable stereoisomers is to employ chiral auxiliaries and ligands as means to increase the yield of a certain stereoisomer. However, incorporating these types of compounds in order to obtain an enantiomerically pure product increases the amount of synthetic steps to be regulated, implying that one or more purification steps are necessary to obtain the desired result. An accompanying thought leans toward the environmental aspect, as the principles of green chemistry are of great importance. This thesis presents the attempts to explore the possibility of engineering an enzyme that can catalyze an asymmetric Diels-Alder reaction through the use of molecular modeling. Based on previous work, the catalytically proficient enzyme ketosteroid isomerase had been deemed a probable candidate as a Diels-Alderase. To evaluate the enzyme thoroughly, a set of compounds was scored against the active binding site where the best hits against the wild type were saved and evaluated repeatedly after the introduction of rational mutations. Although no conclusive indication of an optimal design could be obtained at the end of this work, valuable insight was retrieved on plausible design strategies, which eventually could help lead to the first catalytically proficient Diels-Alderase. / Diels-Alder är en viktig reaktion då den är ett redskap för att syntetisera cykliska kolstrukturer, samtidigt som uppemot fyra stereocentra introduceras i den resulterande produkten. Reaktionen används inte enbart inom organisk kemi, utan är även ett viktigt redskap inom industriella sammanhang för att ta fram nya preparat som direkt kan tillämpas inom farmakologi. En återstående problematik är faktumet att introduktionen av nya stereogena kol bidrar till att drastiskt minska möjligheten att bibehålla en stereoselektiv kontroll. En vanlig lösning för att undvika oönskade stereoisomerer är att nyttja kirala hjälpmolekyler och ligander för att öka utbytet av en specifik stereoisomer. Dock innebär införandet av dessa hjälpmolekyler i strävan att erhålla en enantiomeriskt ren produkt ett ökat antal syntes-steg att hantera, vilket antyder att ett eller flera reningssteg är nödvändiga för att uppnå önskat resultat. Ur en miljösynpunkt är detta värt att ha i åtanke, då principerna för grön kemi är viktiga. Detta arbete utforskar möjligheterna att konstruera ett enzym som kan katalysera en asymmetrisk Diels-Alder-reaktion, med hjälp av molekylär modellering. Baserat på tidigare arbeten har enzymet ketosteroid isomeras valts ut som en potential kandidat till ett Diels-Alderase. För att noggrant evaluera enzymet så screenades ett set av substrat mot dess aktiva säte, där de bästa träffarna gentemot vildtypen sparades och återevaluerades allteftersom rationella mutationer kontinuerligt introducerades. Trots avsaknaden av klara indikationer på att en optimal design har kunnat tas fram vid slutet av detta arbete, så erhölls värdefull insikt på möjliga design-strategier, vilket skulle kunna bistå sökandet av det första katalytiskt effektiva Diels-Alderase.