This thesis documents the usefulness and accuracy of uncalibrated simulations to determine for what end-uses these simulations should be used. The study was divided into three segments 1)comparison of the accuracy of two simulation models, massless and advanced, against measured data 2) comparison of the results from two simulations models, simplistic and massless, to determine the sensitivity of envelope shape and details for two weather conditions 3) identification of the parameters that have a significant impact on the simulation output. Five buildings were selected as the test sample. Four of the buildings were multi story commercial buildings. The fifth was a single-family residential house. For the first segment of the study two simulation models were created for all the buildings; the massless model with emphasis on the envelope using massless construction and typical values for system parameters and the advanced model with the inclusion of thermal mass and extensive as-built details of the systems. For the second part of the research the simplistic model was created having a single floor one-zone with glazing and conditioned areas equivalent to the massless model. The sensitivity analysis was done using the massless model and selected variables from the loads and systems as sensitivity parameters. By following the procedure mentioned, it was found that uncalibrated simulation models do not depict the real operating conditions of a building. For some cases the simulated values are higher than the measured data while for others they are significantly lower. The CV (RMSE) between the measured and simulated values ranges from 30 to 150%. From the comparison of the simplistic and massless model, it was concluded that the outer envelope shape and details have an impact on the heating and cooling energy use irrespective of the weather conditions. For internally load dominated buildings this impact is more on the heating loads than on the cooling loads. The conclusions from the sensitivity analysis were that outside air fraction and the total supply air have the most significant impact on the simulation output while thermal mass has a small impact.

Cytochrome c oxidase couples the reduction of dioxygen to proton pumping against an electrochemical gradient. The D-channel provides the principal uptake pathway for protons. A water chain is thought to mediate the relay of protons through the D-channel, but it is interrupted at N139 in all crystallographic structures. Here, free energy simulations are used to examine the proton uptake pathway in the wild type and in single-point mutants N139V and N139A, where reduction and pumping is compromised. A general approach for the calculation of water occupancy in protein cavities is presented and demonstrates that combining efficient sampling algorithms with long simulation times is required to achieve statistical convergence of equilibrium properties in the protein interior. The relative population of conformational and hydration states of the D-channel is characterized. Results shed light onto the role of N139 in the mechanism of proton uptake and clarify the physical basis for inactive phenotypes.

Cytochrome c oxidase couples the reduction of dioxygen to proton pumping against an electrochemical gradient. The D-channel provides the principal uptake pathway for protons. A water chain is thought to mediate the relay of protons through the D-channel, but it is interrupted at N139 in all crystallographic structures. Here, free energy simulations are used to examine the proton uptake pathway in the wild type and in single-point mutants N139V and N139A, where reduction and pumping is compromised. A general approach for the calculation of water occupancy in protein cavities is presented and demonstrates that combining efficient sampling algorithms with long simulation times is required to achieve statistical convergence of equilibrium properties in the protein interior. The relative population of conformational and hydration states of the D-channel is characterized. Results shed light onto the role of N139 in the mechanism of proton uptake and clarify the physical basis for inactive phenotypes.

Low-energy buildings have, in recent years, gained attention and moved towards a large-scale introduction in the residential sector. During this process, national and international criteria for energy use in buildings have become stricter and the European Union has through the Energy Performance of Buildings Directive imposed on member states to adapt their building regulations for ‘Nearly Zero Energy Buildings’, which by 2021 should be standard for new buildings. With a primary focus on new terraced and detached houses, this thesis analyses how the concept of low-energy buildings may be further developed to reduce the energy use in the residential sector. The main attention is on the technical performance in terms of indoor climate and heat consumption as well as on the market diffusion of low-energy buildings into the housing market. A multidisciplinary approach is applied, which here means that the concept of low-energy buildings is investigated from different perspectives as well as on different system levels. The thesis thus encompasses methods from both engineering and social sciences and approaches the studied areas through literature surveys, interviews, assessments and simulations. The thesis reveals how an increased process integration of the building’s energy system can improve the thermal comfort in low-energy buildings. Moreover, it makes use of learning algorithms – in this case artificial neural networks – to study how the heat consumption can be predicted in a low-energy building in the Swedish climate. The thesis further focuses on the low-energy building as an element in our society and it provides a market diffusion analysis to gain understanding of the contextualisation process. In addition, it suggests possible approaches to increase the market share of low-energy buildings. / <p>QC 20140321</p>

Cooling demand in Europe is predicted to grow 25-50% between 2020-2050. Meanwhile, the EU aims to lower the greenhouse gas emissions from its building stock by 60%. Therefore, it is essential to find solutions that can meet the growing cooling demand with less energy and integrate renewable energy sources. The goal of this thesis is to technically evaluatehigh-temperature cooling systems and their contributions to the targets mentioned above. The study was conducted using advanced building energy simulations and developing analytical methods. IDA Indoor Climate and Energy 4.8was selected as the simulation tool. The study is a part of GEOFIT project, and the used building physics and measurement data were based on one of the project pilots. The selected building is a representative office building that is a part of a three-building school complex. The building is located in Sant Cugat near Barcelona, in an area which has a typical Mediterranean climate. The simulated building model was validated using onsite measurement data. Two types of high-temperature cooling systems were studied: a radiant cooling system and an all-air cooling system. For the study, the systems were designed to create equal thermal comfort conditions, so that their energy and exergy use could be compared. In the studied case, the radiant cooling system was found to use 40% less energy and consume 85% less exergy than a conventional low-temperature all-air cooling system. It was also found that a passive geothermal radiant cooling system requires 66% less electricity for pumps and fans than a passive geothermal all-air cooling system. The results demonstrate that radiant cooling systems have the potential to lower exergy consumption in cooling applications thanks to the high supply temperature and that using water as a heat transfer medium is more efficient than using air. / Kylningsefterfrågan i Europa förutses att växa 25-50% mellan 2020-2050. Samtidigt strävar EU efter att sänka utsläppen av växthusgaser från sina byggnader med 60%. Det är därför viktigt att hitta lösningar som kan tillgodose det växande kylbehovet med mindre energi och att integrera förnybara energikällor. Målet med denna avhandling är en teknisk evaluering av högtemperatur-kylsystem och deras bidrag till ovan nämnda mål. Studien genomfördes med avancerade simuleringar av byggnadsenergi och utvecklade analytiska metoder. IDA Indoor Climate and Energy 4.8 valdes som simuleringsverktyg. Studien är en del av GEOFIT-projektet och den använda byggnadsfysiken och mätdata baserades på en av projektpiloterna. Den valda byggnaden är en representativ kontorsbyggnad som ingår i ett skolbyggnad med tre byggnader. Byggnaden ligger i Sant Cugat nära Barcelona, i ett område som har ett typiskt medelhavsklimat. Den simulerade byggnadsmodellen validerades med hjälp av mätdata på plats. Två typer av högtemperatur-kylsystem studerades: ett strålande kylsystem och ett luftkylsystem. För studien designades systemen för att skapa lika termiska komfortförhållanden, så att deras energi och exergianvändning kunde jämföras. I det studerade fallet visade sig att det strålande kylsystemet använde 40% mindre energi och förbrukade 85% mindre exergi än ett konventionellt högtemperatur-kylsystem med låg temperatur. Man fann också att ett passivt geotermiskt strålkylsystem kräver 66% mindre el för pumpar och fläktar än ett passivt geotermiskt luftkylsystem. Resultaten visar att strålningskylsystem har potential att sänka exergiförbrukningen i kylapplikationer tack vare den höga framledningstemperaturen och att användning av vatten som värmeöverföringsmedium är effektivare än att använda luft. / <p>QC 210204</p>

Tången 2 is a building situated in Stockholm, Sweden. It´s built in the 1930s and contains both residences and businesses. The property owner, Diligentia AB, wants to lower the energy use in Tången 2. This report consists of an energy audit which clarifies the specific circumstances linked to Tången 2. Collected knowledge is then used, together with the results from the literature study, to decide energy measures to proceed with. Result from the energy audit suggests a high potential to lower the energy use. To calculate the potential energy saving of chosen measures, a model of the building was constructed in IDA ICE. Collected data from the energy audit was used as input in the model. Simulation results suggest that there are several possible measures to implement, both constructional and technical. Results from the economical calculations suggest that there´s a connection between energy saving and investment cost. Even though the energy saving potential of a single measure is significant, it´s not cost effective if it consists of a high investment cost. Results from the study are presented as a program of measures that will lower the energy use and save the owner money in the long run. This study shows that even for a building with big energy saving potential, it´s hard to lower the energy use significantly and maintain a profit. The program of measures suggested in this report has an energy saving potential of 11 % and an IRR of 7, 7 %.

Several studies have shown that the buildings envelope optical properties are important in terms of energy use and thermal comfort level. However, no study has been found in regard of the optimal optical properties for the building envelope. Moreover, developments in the coil-coating industry have made possible to design cost effective optical selective surfaces for the construction sector. Based on the above mentioned, this study pretends to map the envelope optimal optical properties minimizing the energy use for large-open-volume buildings locates in Stockholm, Copenhagen, Liverpool, Amsterdam, Berlin, Vienna, Bern, Rome, and Madrid.A building could be seen as a very complex solar energy conversion system, which is very difficult to describe accurately. Nonetheless, it is possible to use Building Energy Simulation (BES) tools to model, to some extent, its thermal performance under many simplistic assumptions. The simulation tool TRNSYS 17 and the optimization tool GenOpt were selected for this study. Additionally, detailed small-open-volume building thermal performance data, obtained during passive measurements from the steel manufacturer SSAB, in Borlänge-Sweden, were used to assess the methodology for the creation of the large-open-volume simulation models. The variations in large-open-volume building design around Europe are not well documented, which constitutes one of the major impediments for this research. However, detailed European historical building U-value data from the European Union project called iNSPiRe made it possible to achieve the objective of this study.The simulation work showed, that the building envelope optimal optical properties are related to the magnitude of the heating and cooling loads. Consequently, GenOpt was used to plot the sensitivity of the building envelope optimal optical properties to the ratio between the heating demand and the total energy demand (Qheat/Qtotal). In regard to the large-open-volume building optimal optical properties in the selected locations, it was found that the allocation of optimal optical properties does not lead to significant energy savings in locations with relatively low solar availability and high thermal insulation levels. Nonetheless, a final envelope optical properties study for a small-open-volume building model based on three existing buildings differing only on their optical properties was made for 243 world-capital cities. The simulations reinforced the results for the large-open-volume building in the European locations, and additionally showed huge energy savings potential for most of the world capital cities. This investigation restates the results obtained by Joudi (2015), “Possible energy savings by the smart choice of optical properties on the interior and exterior surfaces of the building.” / Varios estudios han demostrado que las propiedades ópticas de las envolturas delos edificios son importantes en términos de consumo energético y de nivel deconfort térmico. Sin embargo, no se ha encontrado estudio alguno con respecto alas propiedades ópticas óptimas para las envolturas de los edificios.Conjuntamente, los desarrollos en la industria de bobinas metálicas revestidas hanhecho posible diseñar superficies selectivas rentables para el sector de laconstrucción. Basándose en lo anteriormente expuesto, este estudio pretendemapear las propiedades ópticas óptimas de la envoltura que minimizan el uso deenergía para edificios de gran volumen abierto localizados en Estocolmo,Copenhague, Liverpool, Ámsterdam, Berlín, Viena, Berna, Roma y Madrid.Un edificio podría ser visto como un sistema de conversión de energía solar muycomplejo, que es muy difícil de describir con precisión. No obstante, es posibleutilizar las herramientas de Simulación de Energía de Edificios (BES) para modelar,hasta cierto punto, su rendimiento térmico bajo una considerable cantidad desuposiciones simplistas. El programa de simulación TRNSYS 17 y el programa deoptimización GenOpt fueron seleccionadas para este estudio. Adicionalmente, conel fin de evaluar la metodología utilizada para la creación de los modelos desimulación para edificios de gran volumen abierto, se utilizaron datos detallados derendimiento térmico de edificios de pequeño volumen abierto, obtenidos durantemediciones pasivas del fabricante de acero SSAB, en Borlänge-Suecia. Lasvariaciones en el diseño de edificios de gran volumen abierto en toda Europa noestán bien documentadas, lo que constituye uno de los principales impedimentospara esta investigación. Sin embargo, los datos detallados y en orden cronológicode los niveles de aislamiento térmico (U-value) en la construcción europea,recopilados por el proyecto de la Unión Europea llamado iNSPiRe, permitieronalcanzar el objetivo de este estudio.El trabajo de simulación demostró que las propiedades ópticas óptimas de laenvoltura del edificio están relacionadas con la magnitud de las cargas decalefacción y refrigeración. En consecuencia, GenOpt fue utilizado para graficar lasensibilidad de las propiedades ópticas óptimas de la envolvente del edificio conrespecto a la proporción entre la demanda de calefacción y la demanda total deenergía (Qheat/Qtotal). En cuanto a las propiedades ópticas óptimas del edificio degran volumen abierto en las ubicaciones seleccionadas, se encontró que laasignación de propiedades ópticas óptimas no conduce a ahorros de energíasignificativos en ubicaciones con disponibilidad solar relativamente baja y altosniveles de aislamiento térmico. Sin embargo, un último estudio de propiedadesópticas de envolvente para un modelo de construcción de pequeño volumen abiertobasado en tres edificios existentes que difieren sólo en sus propiedades ópticas serealizó para 243 capitales mundiales. Las simulaciones reforzaron los resultadospara el edificio de gran volumen abierto en las localidades europeas, y ademásmostraron un enorme potencial de ahorro de energía para la mayoría de lascapitales mundiales. Esta investigación reitera los resultados obtenidos por Joudi (2015), "Posibles ahorros de energía por la elección inteligente de propiedadesópticas en las superficies interiores y exteriores del edificio".

<p>Bridging the accuracy of ab initio (AI) QM/MM with the efficiency of semi-empirical<br> (SE) QM/MM methods has long been a goal in computational chemistry. This dissertation<br> presents four ∆-Machine learning schemes aimed at achieving this objective. Firstly, the in-<br> corporation of negative force observations into the Gaussian process regression (GPR) model,<br> resulting in GPR with derivative observations, demonstrates the remarkable capability to<br> attain high-quality potential energy surfaces, accurate Cartesian force descriptions, and reli-<br> able free energy profiles using a training set of just 80 points. Secondly, the adaptation of the<br> sparse streaming GPR algorithm showcases the potential of memory retention from previous<br> phasespace, enabling energy-only models to converge using simple descriptors while faith-<br> fully reproducing high-quality potential energy surfaces and accurate free energy profiles.<br> Thirdly, the utilization of GPR with atomic environmental vectors as input features proves<br> effective in enhancing both potential energy surface and free energy description. Further-<br> more, incorporating derivative information on solute atoms further improves the accuracy<br> of force predictions on molecular mechanical (MM) atoms, addressing discrepancies arising<br> from QM/MM interaction energies between the target and base levels of theory. Finally, a<br> comprehensive comparison of three distinct GPR schemes, namely GAP, GPR with an aver-<br> age kernel, and GPR with a system-specific sum kernel, is conducted to evaluate the impact<br> of permutational invariance and atomistic learning on the model’s quality. Additionally, this<br> dissertation introduces the adaptation of the GAP method to be compatible with the sparse<br> variational Gaussian processes scheme and the streaming sparse GPR scheme, enhancing<br> their efficiency and applicability. Through these four ∆-Machine learning schemes, this dis-<br> sertation makes significant contributions to the field of computational chemistry, advancing<br> the quest for accurate potential energy surfaces, reliable force descriptions, and informative<br> free energy profiles in QM/MM simulations.<br> </p>

To reach the Swedish goal of reaching a completely fossil-free electricity sector by the year 2040, there is a need for an increased rate of installed renewable electricity sources. Companies have the opportunity to work towards this goal by investing in solar power technologies, which results in a lowered electricity bill, and an additional revenue when electricity is sold to the grid. As a result, the investment usually pays back within a reasonable timeframe. GEHAB is a company located that is located in Alvesta, Sweden, and they are interested in investing in rooftop solar power. This thesis investigates the potential and effects of such an investment at the company through energy simulations. This is done through four different scenarios, which aim at finding the largest possible installation, the most cost-optimal installation, according to the Levelized Cost Of Energy (LCOE), the impact of an added battery installation and finding the current issues with becoming a net-zero consumer of electricity. Finally, a sensitivity analysis was made to investigate how different factors impacted the LCOE. The results showed that the most cost-optimal size for the company to invest in was a 215 kWp installation, which is smaller than the maximum possible size of 335 kWp that can be installed on the rooftop. Such an installation would have an LCOE of -366 SEK/MWh when the avoided costs are included. The discounted payback time of that investment was 11.3 years. The involvement of batteries showed that they would lead to a higher LCOE and for the largest possible solar installation size, including a battery, means that it would not pay back within the lifetime of the PVs. Finally, the net-zero electricity consumption scenario found that currently, the largest issue to reach this scenario is that there is a regulation that limits solar installations to 500 kWp to avoid an energy tax.

This thesis focuses on one important component of the energy system - the window. Windows are installed in buildings mainly to create visual contact with the surroundings and to let in daylight, and should also be heat and sound insulating. This thesis covers four important aspects of windows: antireflection and switchable coatings, energy simulations and optical measurements. Energy simulations have been used to compare different windows and also to estimate the performance of smart or switchable windows, whose transmittance can be regulated. The results from this thesis show the potential of the emerging technology of smart windows, not only from a daylight and an energy perspective, but also for comfort and well-being. The importance of a well functioning control system for such windows, is pointed out. To fulfill all requirements of modern windows, they often have two or more panes. Each glass surface leads to reflection of light and therefore less daylight is transmitted. It is therefore of interest to find ways to increase the transmittance. In this thesis antireflection coatings, similar to those found on eye-glasses and LCD screens, have been investigated. For large area applications such as windows, it is necessary to use techniques which can easily be adapted to large scale manufacturing at low cost. Such a technique is dip-coating in a sol-gel of porous silica. Antireflection coatings have been deposited on glass and plastic materials to study both visual and energy performance and it has been shown that antireflection coatings increase the transmittance of windows without negatively affecting the thermal insulation and the energy efficiency. Optical measurements are important for quantifying product properties for comparisons and evaluations. It is important that new measurement routines are simple and applicable to standard commercial instruments. Different systematic error sources for optical measurements of patterned light diffusing samples using spectrophotometers with integrating spheres have been investigated and some suggestions are made for how to avoid such errors.