Möjligheter att förbättra Hofpartner ABs beräkningsmall för rullaxlar har undersökts. Undersökningen har fokuserat på användarvänlighet, ekonomi samt hållfasthet. Målet var att göra mallen mer lättanvänd. Nuvarande mall undersöks med resultat att den är väldigt svår att följa samt att dess värden inte överensstämmer särskilt bra med verkligheten i de flesta avseenden. Arbetet koncentreras därmed på att identifiera de existerande problemen och att åtgärda dem. Mallens funktioner utvärderas och beslut fattas om att reducera mallen till att endast hantera information som regelbundet används av företaget. Genom att minska mängden data ses möjligheter att göra mallen enklare att följa och mer lättanvänd med mindre krav på förkunskaper. Nya formler för hållfasthetsberäkningar framställs och implementeras i en nyskapad mall. Formlerna kontrolleras med analyser i FEM. Analyserna visar att de nya beräkningarna ger resultat närmare verkligheten. Kostnadsberäkningarna har konstruerats som en grund till Hofpartner att bygga vidare på. Formler är implementerade men en undersökning av företagets produktion krävs för att uppnå korrekta resultat. Undersökningen behöver utföras för att kartlägga tidsåtgång för företagets produktion, arbetet har endast lett till uppskattningar. Om undersökningen utförs har Hofpartner möjlighet att åstadkomma mycket rimliga resultat i mallen. / In this project the possibilities to improve Hofpartner AB's calculation model for reel shafts has been investigated. The investigation has focused on user friendliness, economy and strength calculations. The goal was to make the model easier to use. An investigation of the current model shows that it is difficult to follow the calculations and that the results in most cases are not particularly accurate. Thus the work is focused on identifying the existing problems and improving on them. Several of the functions in the model are removed and the model now only handles information that are used with some regularity. By reducing the amount of data covered by the model possibilities is seen to simplify usage and to reduce the amount of necessary prior knowledge. New formulas for the strength calculations are presented and implemented in a new model. The formulas are verified by analysis with FEM. The analysis shows that the model is providing results close to the real values. The economical calculations are constructed as a basis for Hofpartner to continue developing. The necessary formulas are implemented but an investigation of the company's production process is necessary to achieve correct results. The newly constructed model mostly contains estimates of costs related to production time and material. If these estimates are updated with correct values Hofpartner has the possibility to achieve very reasonable results in their model.

In this thesis a computational complement to experimental observables will be presented. Computational tools such as molecular dynamics and quantum chemical tools will be used to aid in the interpretation of experimentally (NMR) obtained structural data. The techniques are applied to study the dynamical features of biologically important carbohydrates and their interaction with proteins. When evaluating conformations, molecular mechanical methods are commonly used. Paper I, highlights some important considerations and focuses on the force field parameters pertaining to carbohydrate moieties. Testing of the new parameters on a trisaccharide showed promising results. In Paper II, a conformational analysis of a part of the repeating unit of a Shigella flexneri bacterium lipopolysaccharide using the modified force field revealed two major conformational states. The results showed good agreement with experimental data. In Paper III, a trisaccharide using Langevin dynamics was investigated. The approach used in the population analysis included a least-square fit technique to match T1 elaxation parameters. The results showed good agreement with experimental T-ROE build-up curves, and three states were concluded to be involved. In Paper IV, carbohydrate moieties were used in the development of prodrug candidates, to “hide” peptide opioid receptor agonists. Langevin dynamics and quantum chemical methods were employed to elucidate the structural preference of the compound. The results showed a chemical shift difference between hydrogens across the ring for the two isomers as well as a difference in the coupling constant, when taking the dynamics into account. In Paper V, the interaction of the Salmonella enteritidis bacteriophage P22 with its host bacterium, involves an initial hydrolysis of the O-antigenic polysaccharide (O-PS). Docking calculations were used to examine the binding between the Phage P22 tail-spike protein and the O-PS repeating unit. Results indicated a possible active site in conjunction with NMR measurements.

Miscible gas flooding is a common method for enhanced oil recovery. Reliable design of miscible gas flooding requires compositional reservoir simulation that can accurately predict the fluid properties resulting from mass transfer between reservoir oil and injection gas. Drawbacks of compositional simulation are the efficiency and robustness of phase equilibrium calculations consisting of flash calculations and phase stability analysis. Simulation of multicontact miscible gas flooding involves a large number of phase equilibrium calculations in a near-critical region, where the calculations are time-consuming and difficult. Also, mixtures of reservoir oil and solvent such as CO₂ and rich gas can exhibit complex phase behavior at temperatures typically below 120°F, where three hydrocarbon-phases can coexist. However, most compositional simulators do not attempt to solve for three hydrocarbon-phases because three-phase equilibrium calculations are more complicated, difficult, and time-consuming than traditional two-phase equilibrium calculations. Due to the lack of robust algorithms for three-phase equilibrium calculations, the effect of a third hydrocarbon-phase on low-temperature oil displacement is little known. We develop robust and efficient algorithms for phase equilibrium calculations for two and three phases. The algorithms are implemented in a compositional reservoir simulator. Simulation case studies show that our algorithms can significantly decrease the computational time without loss of accuracy. Speed-up of 40% is achieved for a reservoir simulation using 20 components, compared to standard algorithms. Speed-up occurs not only because of improved computational efficiency but also because of increased robustness resulting in longer time-step sizes. We demonstrate the importance of three-phase equilibrium calculations, where simulations with two-phase equilibrium approximations proposed in the literature can result in complete failure or erroneous simulation results. Using the robust phase equilibrium algorithms developed, the mechanism is investigated for high efficiency of low-temperature oil displacements by CO₂ involving three hydrocarbon-phases. Results show that high displacement efficiency can be achieved when the composition path goes near the critical endpoint where the gaseous and CO₂-rich liquid phases merge in the presence of the oleic phase. Complete miscibility may not be developed for three-phase flow without considering the existence of a tricritical point. / text

This study presents the complete design of a photovoltaic system in commercial buildings. PV installation for Multiarena was primary used for internal consumption, rest of production will be sent according intentions in grid. Project presents theoretical demand calculations for building consumptions. According to the theoretical calculations numerical study has been provided by software Indoor Climate and Energy program. Detailed electric optimization strategy can be founded in project description, as well as the sizing of the photovoltaic installation and economic and financial issues related to it. Study presents several models for photovoltaic system and their economic analysis. Environmental issues can be founded at the end of the study.

This diploma thesis deals with analysis of costing system and a way of creating pricing methods in selected company. The first part of my diploma's thesis is based on theoretical pieces of knowledge about calculations and prices. The second part is concentrated on the selected company. The analysis was performed in the company STAVING Studena, spol. s r.o. where individual calculations are designed according to customer's requests. In my bachelor´s thesis the system of price calculation is shown on concrete examples.

Moderna Trähus vill undersöka möjligheten till att byta ut LVL-balk mot lättbalk men ändå bevara samma byggmetod. Metoden innebär att balkarna i mellanbjälklaget sänks med 30 mm under badrum. Rapporten presenterar LVL- och lättbalks egenskaper. Olika resultat från kostnadsberäkningar, hållfasthetsberäkningar och laborationstest baserat på standard EOTA TR002 presenteras i rapporten. / Moderna Trähus will investigate the possibility of replacing the LVL-beams with light composite wood-based beams, yet preserving the same construction method. The method means that the beams in the intermediate floor will be taking down 30 mm under the bathroom. This report presents the characteristics of both LVL-and light composite wood-based beams. The report also present different results from cost calculations, strength calculations and laboratory test based on the standard EOTA TR002.

This diploma thesis is focused on a theoretical study of the phase stability of solid solutions in selected aluminium and silver alloys. The ab initio calculations were performed using projected augmented waves method and the thermal dependencies of thermodynamic quantities were acquired using phonon calculations. The main focus of this work is the of aluminium-germanium alloy, while the other examined alloys (Al-Pb, Ag-Ge and Ag-Pb) serve the purpose of comparison of the solid solubility prediction and its reliability in systems with different composition. The temperatures, at which the solid solutions become stable, were evaluated using the energy difference between possible states and this evaluation was carried out for different contributions to the total energy. Also the electronic and phonon densities of states were calculated for all pure elements and solid solutions. The temperatures of solubility were compared to the experimental ones provided by the CALPHAD method and the individual contributions to the total energy were determined and depicted. The results obtained in this work tend to underestimate temperatures of solubility of individual solid solutions by hundreds of Kelvin.

Mitt examensarbete innefattar en fönsterutredning för radhusområdet Skeppsvägen i Bålsta. Fastighetsägare är Håbohus AB och examensarbetet har skrivits för Skanska Sverige AB. Arbetet har skrivits på plats i Bålsta där Skanska Direkt AB har eget kontor och erhåller idag totalentreprenaden för renovering av Skeppsvägen. Arbetets syfte är att klart och tydligt redovisa eventuell effekt och energibesparing vid byte av befintliga fönster och altandörrar. Undersökning av fönster och altandörrar har gjorts okulärt, med värmekamera och med fuktkvotsmätare. Vid den okulära besiktningen noterades färgsläpp på fönster. Fotografierna med värmekamera visar att fönstren och altandörrarna tätar väldigt dåligt mellan båge och karm och risk för drag finns. Fuktkvotsmätaren gav ett högsta utslag på 14 % i bågen trä vilket är anmärkningsvärt. Effekt och energiberäkningar har gjorts för att jämföra de befintliga värdena med de nya efter ett eventuellt byte. Beräkningarna visar att Håbohus kan minska sin energiförbrukning med 15400- 16707 kWh/år beroende på vilka fönster och altandörrar de vill montera. De skulle även sänka effektbehovet med 16,5- 18,4%. / My graduate work is an evaluation of exchanging the existing windows for terrace houses on Skeppsvägen in Bålsta. Property owner is Håbohus AB and the assigner is written for Skanska Sweden AB. I’ve been working in Bålsta were Skanska Direct AB has their own office, Skanska also have the turnkey contract on the renovation job on Skeppsvägen. The intention of the work is to clearly report any power and energy savings when replacing existing windows and patio doors. Investigation of windows and patio doors has been made visually, with an infrared camera and a moisture meter. When the visual examination was made I recorded color release. The photograph of infrared camera shows that the windows and patio doors seals badly between sash and frame. Moisture content meter gave a maximum response of 14 % which is remarkable. Power and energy calculations have been done to compare the existing values with the new values after a possible replacement. The calculations shows that Håbohus can reduce their energy consumption by 15400-16707 kWh/year depending on which windows and patio doors they want to mount. They would also reduce the power requirement about 16,5 to 18,4 %.

Indiana University-Purdue University Indianapolis (IUPUI) / Molecular polarizability plays a significant role in chemistry, biology, and medicine. Classical prediction of polarizability often relies on atomic-type specific polarizability optimized for training set molecules, which limits the calculations to systems of similar chemical environment. Although ab initio (AI) quantum mechanical (QM) methods are more transferable in predicting molecular polarizability, their high computational costs especially when used with large basis sets for obtaining quantitatively reliable results make them less practical. To obtain accurate QM polarizability in an efficient manner, we have developed a dual-level approach, where the polarizability (α) obtained from the efficient semiempirical QM (SE) method is corrected using a set of element-base atomic polarizabilities derived from the atomic dipole interaction model (ADIM) to reproduce the density functional theory (DFT) results. We have optimized the atomic polarizability correction parameters for CHON-containing systems using a small training set of molecules and tested the resulting SE-ADIM model on the neutral drug-like molecules in the QM7B database. SE-ADIM corrected AM1 showed substantial improvement with its relative percent error (RPE) compared to B3LYP reduced from 33.81% to 3.35%. To further test its robustness for larger molecules in broader chemical bonding situations, we applied this method to a collection of drug molecules from the e-Drug3D database. For the 1004 molecules tested, our SE-ADIM model, which only contains four empirical parameters, greatly reduces the RPE in AM1 polarizability relative to B3LYP from 26.8% to 2.9%. Error decomposition shows consistent improvements across molecules with diverse bond saturations, molecular sizes, and charge states. In addition, we have applied AlphaML, a promising machine learning (ML) technique for predicting molecular polarizability, to the e-Drug3D dataset to compare its performance with our SE-ADIM correction of AM1. We found SE-ADIM performs competitively with AlphaML bolstering our confidence in the value of our method. Errors distinct to AlphaML were also discovered. We found four molecules for which AlphaML predicts negative molecular polarizabilities, all of which were peroxides. In contrast, SE-ADIM has no such issue with these molecules or this chemical type. Finally, to improve performance of SE-ADIM when correcting AM1 molecular polarizability calculations for charged molecules, we introduce a charge dependent polarizability (CDP) enabled SE-ADIM. Training the CDP enabled SE-ADIM with a single additional parameter, B, we were able to reduce error in AM1 molecular polarizability calculations of charged molecules relative to B3LYP from 29.57% to 5.16%. By contrast, SE-ADIM without CDP corrected AM1 relative to B3LYP had an RPE of 8.56%. The most benefit of CDP was evident within negatively charged molecules where AM1 error relative to B3LYP fell from 32.20% to 3.77% while SE-ADIM without CDP enabled error for these same negative molecules was 10.06%.

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