EUs direktiv för energiprestanda innebär att alla nya byggnader från och med 2021 ska vara nära-nollenergibyggnader. De stundande kraven innebär att beställare måste skärpa sina energikrav vid upphandling av flerbostadshus. Vidare spelar lågenergibyggnader som koncept en viktig roll för att nå hållbar utveckling och det är av högsta vikt att kommande byggprojekt blir effektiva både i byggprocess och vidare i driftskedet.  Nybyggnation av lågenergibyggnader har visat sig problematisk i många aspekter, där den uppmätta energianvändningen i många fall visat sig väsentligt högre än vad som projekterats. I och med den ny byggpraxis med bättre isolation, lufttäthet och ventilation med återvinning blir tappvarmvatten och hushållsel de största energiposterna i en byggnads energibalans.  Syftet med arbetet är att konkretisera problemen som finns för nyproducerade flerbostadshus med energikrav för lågenergibyggnader. Utifrån det har fokus lagts på två byggnader som AB Bostäder låtit bygga – båda projekterade för att uppnå lågenergikrav.  Likt befarat visar Examensarbetet att det är svårt att härleda problemet till specifika poster. Byggprocessen i sig kan vara en bidragande faktor, där tidsbrist, bristfällig kommunikation och okunskap kring ny byggpraxis är förekommande i en bransch som har svårt att hinna med den efterfrågade volymen av nybyggnation. Vad gäller specifika felkällor till försämrad energiprestanda stödjer vår rapport tidigare publicerade rapporter i ämnet där bristfällig indata vid energiberäkningar, byggprocessens inverkan, oaktsamhet av VVC-förluster och betydelsen av brukare har belysts. / The energy performance of buildings directive means that all new buildings must be nearly zero energy buildings by 31 December 2020. The current requirements mean that constructor companies must tighten their energy requirements when procuring multi-family houses. Lowenergy buildings as concepts play an important role in achieving sustainable development, and it is of the utmost importance that future construction projects become effective both in the construction process and on further operation.  New construction of low-energy buildings has proved to be quite problematic in many aspects, where the measured energy performance in many cases proved to be significantly higher than projected. With the new building practice with better insulation, air tightness and ventilation with recycling – hot water supply and household appliances become the largest energy posts in a building's energy balance.  The purpose of this master thesis is to concretize the problems that exist for newly produced multi-family houses with energy requirements for low-energy buildings. Based on this, focus has been on two building that AB Bostäder Borås recently has built – both built to achieve low energy requirements.  As expected, this master thesis shows the difficulty to deduce the problem to specific aspects. The construction process itself may be the source of error, where time shortages, inadequate communication and lack of knowledge concerning low energy buildings are present in an industry with difficulties catching up with the demanded volume of new construction. Regarding specific sources of vulnerability to energy performance, our report supports previously published reports where the lack of input data for energy calculations, the impact of the construction process, negligence of losses due to recirculation of hot water and the importance of user behaviour have been highlighted.

Detta examensarbete utreder lönsamheten i en systemlösning för termiskt akviferenergilager tillsammans med ny VVS-teknisk lösning i fastigheterna kv Hästskon 9 och 12 vid en föreslagen framtida helrenovering. Dessutom utreds förutsättningar för miljöklassning i energi- och miljöcertifieringssystemet Miljöbyggnad avseende energianvändning, dagsljuskomfort, solvärmelast och termisk komfort för om- och tillbyggnadsförslaget med målsättning på nivå GULD. Genom att utnyttja akviferen under fastigheterna kvarteret Hästskon 9 och 12 idag kan man åstadkomma mycket låg energianvändning med en säsongsenergiverkningsgrad via kylmaskiner för värme- och kylaförsörjning på 5,6. En LCC-kalkyl visar att det finns en energikostnadsbesparing för fastighetsägaren Vasakronan omkring 3,65 MSEK per år jämfört med dagens situation om den beskrivna akviferlösningen används. Det ger en återbetalningstid om cirka 4,5 år på investeringen som måste göras. Energiklassning i Miljöbyggnadssystemet för befintliga fastigheter är troligtvis möjlig utan andra åtgärder än akviferlagersystemet, men då med BRONS eller möjligtvis SILVER nivå. Vid ett framtida om- och tillbyggnadsförslag får fastighetsägaren cirka 13 000 m² ytterligare uthyrbar lokalyta för handelslokaler och kontor. Trots detta kan energianvändningen minska ännu mer tack vare en säsongsenergiverkningsgrad via kylmaskiner för värme- och kylaförsörjning på 7,0 då SEB:s datakylanläggning kvarstår med värmeåtervinning på fastigheternas värmesystem, värme- och kylsystem byggs om för låg värmebärartemperatur och hög köldbärartemperatur, luftbehandlingssystem optimeras för låg fläktelenergi och hög värmeåtervinningsgrad, glaslösningar väljs med hänsyn till begränsad solinstrålning och byggnadens klimatskärm tilläggsisoleras i viss omfattning. Energikostnadsbesparingen ökar då ytterligare framåt 4,8 MSEK per år jämfört med dagens situation. Även om SEB:s datakylanläggning faller bort vid en ombyggnad finns ändå möjligheten att självständigt försörja fastigheten med egenproducerad värme via ytterligare en värmepump, vilket avlägsnar beroendet av SEB IT:s datahall för värmeproduktion och ändå ger en energikostnadsbesparing på 4,25 MSEK per år jämfört med dagens situation. Vid en sådan lösning blir den specifika energianvändningen enligt BBR 2012:s definition endast cirka 30 kWh/m² Atemp, år. Denna siffra är mycket lägre än nybyggnadskraven i BBR 2012 och i klass med nyproducerade byggnader med borrhålsenergilager. Utifrån analysen av Miljöbyggnadssystemets indikatorer för energianvändning, solvärmelast, dagsljuskomfort och termisk komfort bedöms det möjligt att klassa kvarteret Hästskon 12 och 9 vid om- och tillbyggnad i klass GULD med vissa förändringar av om- och tillbyggnadsförslaget. För att uppnå klass GULD med hänsyn till dagsljuskomfort och solvärmelast krävs särskild anpassning av glasning på S-huset, M-husets fasad mot Malmskillnadsgatan, samt en stor ljusgård i H-huset för att släppa in tillräckligt mycket dagsljus samtidigt som man åstadkommer effektiv solavskärmning. / This thesis investigates the viability of a system solution for aquifer thermal energy storage along with new HVAC technical solutions in real estates Hästskon 9 and 12 at a proposed future renovation. It also explores opportunities for certification in the Swedish energy and environmental certification system Miljöbyggnad (Environmental Building) regarding energy consumption, daylight comfort, solar heat load and thermal comfort for the renovation and extension proposal of Hästskon 12 with the goal of the GOLD level. By exploiting the aquifer in the properties Hästskon 9 and 12 today, very low energy consumption is achievable with seasonal energy efficiency via chillers for heating and cooling supply of 5.6. The LCC analysis shows that there are energy cost savings for property owner Vasakronan of about 3.65 million SEK per year compared to the current situation, if the described aquifer thermal energy storage solution is used. This gives a payback time of approximately 4.5 years in the investment to be made. Certification in the Miljöbyggnad system for existing buildings is probably possible with the aquifer thermal energy storage, but with BRONZE or possibly SILVER level. In the future refurbishment and extension proposal, the property owner adds about 13 000 m² of additional rentable commercial premises and offices. Nevertheless, the energy use of the properties decreases further owing to a seasonal energy efficiency via chillers for heating and cooling supply of 7.0 when the data centre refrigeration equipment for tenant SEB persists with heat recovery on the properties' heating systems, heating and cooling systems are adapted for low heat carrier temperature and high brine water temperature, ventilation systems are designed for low fan electricity demand and high heat recovery rate, glass solutions chosen are based on limited solar radiation and the building envelope is additionally insulated to some extent. Energy cost savings are furthered to 4.8 million SEK per year compared to the current situation. Even if the data centre refrigeration equipment for tenant SEB is closed down in a future refurbishment scenario, there is possibility to independently supply the property with its own heat produced by an additional heat pump, which removes the dependence of tenant SEB's data centre for heat supply and yet provides an energy saving of 4.25 million SEK per year compared the current situation. Such a solution will result in specific energy with the BBR 2012 (Swedish building regulations) definition of only about 30 kWh / m² Atemp, year. This figure is much lower than new construction requirements of BBR 2012 and on par with virgin buildings with borehole energy storage system. Based on the analysis of the Miljöbyggnad system indicators for energy, solar thermal load, daylight comfort and thermal comfort it is possible to certify Hästskon 12 and 9 in a future refurbishment and extension at GOLD level with some changes in the refurbishment proposal. In order to achieve GOLD level with respect to daylight comfort and solar heat load, special adaptation of the glazing on the S building, M building's facade facing Malmskillnadsgatan, and a large atrium in the H-building is required to let in enough natural light while still providing effective solar shading.

Les interactions protéine-protéine sont souvent contrôlées par de petits domaines protéiques qui régulent les chemins de signalisation au sein des cellules eucaryotes. Les domaines PDZ sont parmi les domaines les plus répandus et les plus étudiés. Ils reconnaissent spécifiquement les 4 à 10 acides aminés C-terminaux de leurs partenaires. Tiam1 est un facteur d'échange de GTP de la protéine Rac1 qui contrôle la migration et la prolifération cellulaire et dont le domaine PDZ lie les protéines Syndecan-1 (Sdc1), Caspr4 et Neurexine. Des petits peptides ou des molécules peptidomimétiques peuvent potentiellement inhiber ou moduler son activité et être utilisés à des fins thérapeutiques. Nous avons appliqué des approches de dessin computationnel de protéine (CPD) et de calcul d'énergie libre par simulations dynamique moléculaire (DM) pour comprendre et modifier sa spécificité. Le CPD utilise un modèle structural et une fonction d'énergie pour explorer l'espace des séquences et des structures et identifier des variants protéiques ou peptidiques stables et fonctionnels. Nous avons utilisé le programme de CPD Proteus, développé au laboratoire, pour redessiner entièrement le domaine PDZ de Tiam1. Les séquences générées sont similaires à celles des domaines PDZ naturels, avec des scores de similarité et de reconnaissance de pli comparables au programme Rosetta, un outil de CPD très utilisé. Des séquences contenant environ 60 positions mutées sur 90, ont été testées par simulations de DM et des mesures biophysiques. Quatre des cinq séquences testées expérimentalement (par nos collaborateurs) montrent un dépliement réversible autour de 50°C. Proteus a également déterminer correctement la spécificité de la liaison de quelques variants protéiques et peptidiques. Pour étudier plus finement la spécificité, nous avons paramétré un modèle d'énergie libre semi-empirique de Poisson-Boltzmann ayant la forme d'une énergie linéaire d'interaction, ou PB/LIE, appliqué à des conformations issues de simulations de DM en solvant explicite de complexes PDZ:peptide. Avec trois paramètres ajustables, le modèle reproduit correctement les affinités expérimentales de 41 variants, avec une erreur moyenne absolue de 0,4~kcal/mol, et donne des prédictions pour 10 nouveaux variants. Le modèle PB/LIE a ensuite comparé à la méthode non-empirique de calcul d'énergie libre par simulations alchimiques, qui n'a pas de paramètre ajustable et qui prédit correctement l'affinité de 12 complexes Tiam1:peptide. Ces outils et les résultats obtenus devraient nous permettre d'identifier des peptides inhibiteurs et auront d'importantes retombées pour l'ingénierie des interactions PDZ:peptide. / Small protein domains often direct protein-protein interactions and regulate eukaryotic signalling pathways. PDZ domains are among the most widespread and best-studied. They specifically recognize the 4-10 C-terminal amino acids of target proteins. Tiam1 is a Rac GTP exchange factor that helps control cellmigration and proliferation and whose PDZ domain binds the proteins syndecan-1 (Sdc1), Caspr4, and Neurexin. Short peptides and peptidomimetics can potentially inhibit or modulate its action and act as bioreagents or therapeutics. We used computational protein design (CPD) and molecular dynamics (MD) free energy simulations to understand and engineer its peptide specificity. CPD uses a structural model and an energy function to explore the space of sequences and structures and identify stable and functional protein or peptide variants. We used our in-house Proteus CPD package to completely redesign the Tiam1 PDZ domain. The designed sequences were similar to natural PDZ domains, with similarity and fold recognition scores comarable to the widely-used Rosetta CPD package. Selected sequences, containing around 60 mutated positions out of 90, were tested by microsecond MD simulations and biophysical experiments. Four of five sequences tested experimentally (by our collaborators) displayed reversible unfolding around 50°C. Proteus also accurately scored the binding specificity of several protein and peptide variants. As a more refined model for specificity, we parameterized a semi-empirical free energy model of the Poisson-Boltzmann Linear Interaction Energy or PB/LIE form, which scores conformations extracted from explicit solvent MD simulations of PDZ:peptide complexes. With three adjustable parameters, the model accurately reproduced the experimental binding affinities of 41 variants, with a mean unsigned error of just 0.4 kcal/mol, andgave predictions for 10 new variants. The PB/LIE model was tested further by comparing to non-empirical, alchemical, MD free energy simulations, which have no adjustable parameters and were found to give chemical accuracy for 12 Tiam1:peptide complexes. The tools and insights obtained should help discover new tight binding peptides or peptidomimetics and have broad implications for engineering PDZ:peptide interactions.

It is an aim of this work to provide insight into the energetic influence on the ordering of molecular thin films on crystalline substrates. Here, the term substrate either refers to inorganic crystal surfaces or highly ordered layers of another organic molecular species. In order to calculate the total interface potential of extended molecular domains, a new calculation technique (GRID technique) is developed in the first part of this work. Compared to the standard approach, this method accelerates the potential calculation drastically (times 10000). The other parts of the thesis are dedicated to the comparison of experimental results (obtained by scanning tunneling microscopy and electron diffraction) to the optimal layer structure as predicted by optimization calculations. Potential calculations which are performed for the system perylenetetracarboxylicdianhydride (PTCDA) on graphite demonstrate that point-on-line coincident structures correspond to energetically favorable alignments of the molecular lattice with respect to the substrate lattice. The capability of the GRID technique to predict the optimal layer structure is demonstrated for the system peri-hexabenzocoronene (HBC) on graphite. The organic-organic heteroepitaxy system PTCDA on HBC on graphite is investigated in order to clarify to which extent the ordering mechanism there differs from that of the organic-inorganic heteroepitaxy system PTCDA on graphite. As a result of this investigation, a new type of epitaxy, i.e., substrate induced ordering is found. This new epitaxy type is governed by the inner structure of the substrate lattice unit cell. Here, the substrate surface is a layer of organic molecules itself, hence the substrate surface unit cell does indeed exhibit a complex inner structure. A generalized classification scheme for epitaxial growth incorporating this new type of epitaxy is proposed. In the last chapter, the structure of the first layers of titanylphthalocyanine (TiOPc) on Au(111) is investigated and compared to potential optimization calculations. The correspondence of experimental and theoretical results provides evidence that the GRID technique can, in principle, also be applied to molecular layers on metal surfaces. / Das Ziel der vorliegenden Arbeit ist es, Einblicke in die energetischen Einflüsse, die zur Ausbildung der Schichtstruktur organischer Moleküle auf kristallinen Substraten führen, zu geben. Diese Substrate sind entweder Oberflächen anorganische Kristalle oder selbst hochgeordnete Molekülschichten. Um das totale Grenzflächenpotential ausgedehnter Moleküldomänen berechnen zu können, wird im ersten Teil der Arbeit eine neue Berechnungsmethode (GRID Technik) vorgestellt. Im Vergleich mit herkömmlichen Berechnungsmethoden auf der Basis molekülmechanischer Kraftfelder ist diese neue Methode daher um ein Vielfaches schneller (Faktor 100000). Die folgenden Teile der Arbeit sind dem Vergleich experimenteller Ergebnisse (Rastertunnelmikroskopie und Elektronenbeugung) mit, durch Potentialoptimierungsrechnungen als energetisch günstig vorhergesagten, Schichtstrukturen gewidmet. So kann für das System Perylentetracarbonsäuredianhydrid (PTCDA) auf Graphit mittels Potentialberechnungen nachgewiesen werden, daß die experimentell gefundenen ?Point-on-line koinzidenten? Strukturen energetisch günstige Anordnungen des Molekülgitters bezüglich des Substratgitters darstellen. Die Eignung der neuen Berechnungsmethode zur Vorhersage der günstigsten Adsorbatgitterstruktur für ein gegebenes System aus Molekül und Substrat, wird anhand des Systems peri-Hexabenzocoronen (HBC) auf Graphit demonstriert. Das organisch-organische Heteroepitaxiesystem PTCDA auf HBC auf Graphit wird untersucht, um zu klären, inwieweit sich die dafür gültigen Ordnungsmechanismen von denen unterscheiden, die für das Wachstum des organisch-anorganischen Heteroepitaxiesystems PTCDA auf Graphit verantwortlich sind. Dabei gelingt es, eine bisher nicht klassifizierte Art von Epitaxie, d.h. substratinduzierter Ordnung, nachzuweisen. Dieser neue Epitaxietyp ist bedingt durch die innere Struktur einer Substrateinheitszelle - das Substrat ist ja hier selbst eine Schicht geordneter Moleküle, die natürlich eine innere Struktur aufweisen. Im folgenden wird ein verallgemeinertes Klassifizierungssystem für Epitaxietypen abgeleitet, welches den neuen Epitaxietyp beinhaltet. Im letzten Kapitel wird die Struktur von der ersten Lagen von Titanylphthalocyanin (TiOPc) auf Au(111) experimentell untersucht und mit entsprechenden Potentialoptimierungsrechnungen verglichen. Die Übereinstimmung von experimentellen und theoretischen Ergebnissen zeigt, daß die GRID Technik, zumindest prinzipiell, auch für Molekülschichten auf Metallsubstraten anwendbar ist.

Les interactions protéine-protéine (IPPs) médient la signalisation cellulaire. Leur ingénierie peut fournir des informations et conduire au développement de molécules thérapeutiques. Les domaines PDZ sont des médiateurs importants de IPPs. Elles lient les 4--10 résidus C-terminaux de protéines cibles. Elles lient aussi les peptides correspondants, qui peuvent servir de systèmes modèles ou d'inhibiteurs. Nous avons développé deux approches computationnelles et les avons appliquées au domaine PDZ de la protéine Tiam1, un facteur d'échange pour la protéine Rac, impliqué dans la protrusion neuronale. Sa cible est la protéine Syndecan1. Des affinités expérimentales sont connues pour le peptide C-terminal, noté Sdc1, et plusieurs mutants; elles ont servi pour tester les calculs. Nous avons d'abord développé une méthode de dessin computationnel haut débit. Une simulation Monte Carlo est faite où les chaines latérales de la protéine et du peptide peuvent changer de conformères et certaines positions peuvent muter. Le solvant est implicite. Le paysage énergétique est aplati par la méthode adaptative de Wang-Landau, de sorte qu'un vaste ensemble de variantes est échantillonné. Effectuant des simulations distinctes du complexe et du peptide seul nous avons obtenu les énergies libres relatives d'association de 75,000 variantes en heure CPU sur une machine de bureau. Les valeurs sont compatibles avec les quelques données expérimentales disponibles. Ensuite, nous avons développé une approche beaucoup plus détaillée et réaliste. Soluté et solvant sont décrits par un champ de force atomique, qui représente explicitement la polarisation électronique: le champ de force Drude de Charmm. La polarisabilité peut être importante car les résidus de l'interface PDZ:peptide passent, lors de l'association, d'un environnement riche en solvant à un autre pauvre en solvant. Nous avons fait des simulations alchimiques d'énergie libre pour comparer quatre variantes du peptide qui diffèrent par une ou deux chaines latérales ioniques. Les résultats sont en bon accord avec l'expérience. Les champs de force additifs Charmm et Amber, qui représentent la polarisabilité implicitement, donnent un moins bon accord. Ces calculs sont le premier exemple de simulations alchimiques d'énergies libre d'association relatives protéine: ligand avec un champ de force polarisable. Enfin, pour une modélisation future de peptides phosphorylés, nous avons étendu le champ de force Drude pour inclure le méthyl phosphate et la phospho tyrosine. Il en résulte un excellent accord avec les affinités expérimentales phosphate: magnésium. / Protein-protein interactions (PPIs) regulate complex signaling networks in eukaryotic cells. Many binding events between several protein domains transfer information through communication pathways. Disrupting or altering the equilibrium between PPIs plays an important role inseveral diseases and the inibition of targeted PPIs is a recognized strategy for computational drug design. In the present thesis we focused on PDZ domains, which are among the most widespread signaling domains. PDZs recognize the 4-10 C-terminal amino acids of their target proteins as well as the corresponding peptides in isolation. We studied PDZ:peptide binding for the Tiam1 protein, which is a Rac GTP exchange factor involved in neuronal protrusion and axon guidance. Tiam1 activity modulates signaling for cell proliferation and migration, whose dysregulation increases growth of metastatic cancers. Its natural binder peptide is Syndecan1 (Sdc1), composed of 8 amino acids. Its last 5 Cter residues drive interactions in the binding pocket. Experimental affinities for several mutants of Sdc1 and in the protein domain constitute a complete dataset to study many ionic interactions with molecular simulations. These calculations are still challenging, despite the dramatic improvement of biomolecular modelling in the 1990's and 2000's. Upon binding, residues are transferred from a solvent-exposed environment to a solvent-poor one. This is expected to change the electron distribution within residues and nearby solvent molecules. Comparing ligands that differ by one or more ionic side-chain mutations, more sophisticated force fields where electronic polarizability is treated explicitly may be required. We developed and tested both Computational Protein Design (CPD) models and more precise free energy calculation methods based on polarizable molecular dynamics. We developed a general, high-througtput CPD protocol to optimize protein:peptide binding. The model has been implemented in on our in-house CPD package Proteus ( Simonson et al, 2014) and has been tested computing relative binding affinities for many variants of the Tiam1:Sdc1 complex. Monte Carlo sampling of equilibrium distributions of protein sequences is performed using an adaptive bias potential which flattens the energy landscape in sequence space and allows to estimate binding affinities for thousands of protein variants in limited CPU time (~1hour). We also improved our CPD implicit solvent model, implementing a more realistic description of the solute-solvent dielectric boundary. The new method, called Fluctuating Dielectric Boundary (FDB) showed a systematic improvement in the prediction of acid:base constants of several proteins. Promising results were also obtained for the complete sequence redesign of three PDZ domains. In the second part of this work we studied Tiam1:peptide affinities with more sophisticated models, based on free energy simulations with the Drude Polarizable Force field (DrudeFF). We first computed relative binding free energies for charge mutations in the Tiam1:Sdc1 complex, obtaining a clear improvement respect to equivalent calculations performed using two additive force fields. We applied the well-enstablished Dual Topology Approach: to our knowledge, this was the first example of such a calculation for a protein:peptide complex with uses the DrudeFF. Then we went on, developing the Drude polarizable models for methyl phosphate (MP) and phospho tyrosine (pTyr). We were interested in the change in binding affinity associated with phosphorylation of a Tyrosine residue of Sdc1, but Drude pTyr parameters were not yet developed. We tested our new phosphate parameters studying standard binding free energies between MP and magnesium (Mg2+) in water solution. Results showed a good agreement with experiment, improving previous calculations performed using additive force field

It is an aim of this work to provide insight into the energetic influence on the ordering of molecular thin films on crystalline substrates. Here, the term substrate either refers to inorganic crystal surfaces or highly ordered layers of another organic molecular species. In order to calculate the total interface potential of extended molecular domains, a new calculation technique (GRID technique) is developed in the first part of this work. Compared to the standard approach, this method accelerates the potential calculation drastically (times 10000). The other parts of the thesis are dedicated to the comparison of experimental results (obtained by scanning tunneling microscopy and electron diffraction) to the optimal layer structure as predicted by optimization calculations. Potential calculations which are performed for the system perylenetetracarboxylicdianhydride (PTCDA) on graphite demonstrate that point-on-line coincident structures correspond to energetically favorable alignments of the molecular lattice with respect to the substrate lattice. The capability of the GRID technique to predict the optimal layer structure is demonstrated for the system peri-hexabenzocoronene (HBC) on graphite. The organic-organic heteroepitaxy system PTCDA on HBC on graphite is investigated in order to clarify to which extent the ordering mechanism there differs from that of the organic-inorganic heteroepitaxy system PTCDA on graphite. As a result of this investigation, a new type of epitaxy, i.e., substrate induced ordering is found. This new epitaxy type is governed by the inner structure of the substrate lattice unit cell. Here, the substrate surface is a layer of organic molecules itself, hence the substrate surface unit cell does indeed exhibit a complex inner structure. A generalized classification scheme for epitaxial growth incorporating this new type of epitaxy is proposed. In the last chapter, the structure of the first layers of titanylphthalocyanine (TiOPc) on Au(111) is investigated and compared to potential optimization calculations. The correspondence of experimental and theoretical results provides evidence that the GRID technique can, in principle, also be applied to molecular layers on metal surfaces. / Das Ziel der vorliegenden Arbeit ist es, Einblicke in die energetischen Einflüsse, die zur Ausbildung der Schichtstruktur organischer Moleküle auf kristallinen Substraten führen, zu geben. Diese Substrate sind entweder Oberflächen anorganische Kristalle oder selbst hochgeordnete Molekülschichten. Um das totale Grenzflächenpotential ausgedehnter Moleküldomänen berechnen zu können, wird im ersten Teil der Arbeit eine neue Berechnungsmethode (GRID Technik) vorgestellt. Im Vergleich mit herkömmlichen Berechnungsmethoden auf der Basis molekülmechanischer Kraftfelder ist diese neue Methode daher um ein Vielfaches schneller (Faktor 100000). Die folgenden Teile der Arbeit sind dem Vergleich experimenteller Ergebnisse (Rastertunnelmikroskopie und Elektronenbeugung) mit, durch Potentialoptimierungsrechnungen als energetisch günstig vorhergesagten, Schichtstrukturen gewidmet. So kann für das System Perylentetracarbonsäuredianhydrid (PTCDA) auf Graphit mittels Potentialberechnungen nachgewiesen werden, daß die experimentell gefundenen ?Point-on-line koinzidenten? Strukturen energetisch günstige Anordnungen des Molekülgitters bezüglich des Substratgitters darstellen. Die Eignung der neuen Berechnungsmethode zur Vorhersage der günstigsten Adsorbatgitterstruktur für ein gegebenes System aus Molekül und Substrat, wird anhand des Systems peri-Hexabenzocoronen (HBC) auf Graphit demonstriert. Das organisch-organische Heteroepitaxiesystem PTCDA auf HBC auf Graphit wird untersucht, um zu klären, inwieweit sich die dafür gültigen Ordnungsmechanismen von denen unterscheiden, die für das Wachstum des organisch-anorganischen Heteroepitaxiesystems PTCDA auf Graphit verantwortlich sind. Dabei gelingt es, eine bisher nicht klassifizierte Art von Epitaxie, d.h. substratinduzierter Ordnung, nachzuweisen. Dieser neue Epitaxietyp ist bedingt durch die innere Struktur einer Substrateinheitszelle - das Substrat ist ja hier selbst eine Schicht geordneter Moleküle, die natürlich eine innere Struktur aufweisen. Im folgenden wird ein verallgemeinertes Klassifizierungssystem für Epitaxietypen abgeleitet, welches den neuen Epitaxietyp beinhaltet. Im letzten Kapitel wird die Struktur von der ersten Lagen von Titanylphthalocyanin (TiOPc) auf Au(111) experimentell untersucht und mit entsprechenden Potentialoptimierungsrechnungen verglichen. Die Übereinstimmung von experimentellen und theoretischen Ergebnissen zeigt, daß die GRID Technik, zumindest prinzipiell, auch für Molekülschichten auf Metallsubstraten anwendbar ist.

Detta examensarbete gjordes i samarbete med Riksbyggen där träffsäkerheten hos energiberäkningar i Miljöbyggnad studerades. Beräkningarna för den kommande energianvändningen jämfördes med mätningarna när byggnaden är i bruk. Vi ställde oss frågan om betygen i Miljöbyggnad påverkades av en avvikande energianvändning.Syftet med studien var att ge en bredare kunskap om miljöcertifierade byggnaders verkliga och förväntade energianvändning. Detta gjordes genom att identifiera och statistiskt säkerställa differenser mellan beräknad och uppmätt uppvärmnings-, varmvattens- och fastighetsenergi. Metoden som användes var en kartläggning av sekundärdata ur dokumentation från certifieringsprocessen för 116 stycken byggnader. Avvikande indikatorbetygs påverkan på områdes- och byggnadsbetyget i Miljöbyggnad undersöktes.Studien visade att det är svårt att beräkna - hälften av objekten hade en differens på mer än 10% och den årliga energianvändningen ökade i genomsnitt med 3,7 kWh/m2. Störst avvikelse hade uppvärmningsenergin med 9,7 kWh/m2, med sänkta indikatorbetyg till följd. En fjärdedel av dessa hade en vanskligt liten marginal till betygsgränsen.38% av flerbostadshusen hade ett förändrat betyg hos indikatorn för energianvändning, varav 4% fick ett bättre betyg medan 34% fick ett sämre betyg. En tredjedel av de med försämrade betyg fick sänkta områdesbetyg för energi, men behöll trots det byggnadsbetyget i Miljöbyggnad. Lagstiftande krav på minskad energianvändning fick delvis önskad effekt, samtidigt som differensen mellan beräkning och mätning ökade. Revideringar av indikatorbetyg tyder på att installationssystemen för ventilation och uppvärmningsenergin inte var korrekt intrimmade och behöver följas upp. I vilken omfattning man avsiktligt eller oavsiktligt frångått de ursprungliga planerna under byggprocessen lämnas till mer djupgående studier att ta reda på. / This thesis was created with collaboration from Riksbyggen where the accuracy of energy calculations in Miljöbyggnad were studied. Calculations for the upcoming energy use was compared with measurements of the energy of the building when in use. We asked ourselves whether the grades in Miljöbyggnad were affected by a deviating energy use.The purpose of this thesis was to provide a wider knowledge of the actual and expected energy use of buildings with an environmental certificate. This was achieved by identifying and statistically ensuring differences between calculated and measured energy of heating, hot water and real estate use. The method used was a survey of secondary data from the documentation of the process of certification of 116 buildings. The impact of a deviating indicator rating on the field and building rating in Miljöbyggnad was investigated.The study showed that it is difficult to calculate – half of the buildings had a difference of more than 10% and the annual energy use increased by an average of 3,7 kWh/m2.The most significant deviation was the energy used for heating with 9,7 kWh/m2, with decreasing indicator ratings as a result. A quarter of these had a precariously small margin to the limit of the rating level.38% of the residential buildings had a changed rating of the indicator of energy use, whereof 4% got a higher rating and 34% got a lower rating. A third of the ones with lower ratings also got decreased ratings in the field of “Energi”, but nevertheless retained their overall building rating in Miljöbyggnad.Legislative requirements for reduced energy use partly had the desired effect, though at the same time, the differences between calculations and measurements increased. Revisions of indicator ratings suggests that installation systems of ventilation and heating were not properly tuned and needs to be adjusted. To which extent they intentionally or unintentionally abandoned the original plan during the construction process is left to more thorough studies to look into.

No description available.

<p>Co and Ni are two major elements in high temperature structural alloys that include superalloys for turbine engines and hard metals for cutting tools. The recent development of complex concentrated alloys (CCAs), loosely defined as alloys without a single principal element (e.g. CoNiFeMn), offers additional opportunities in designing new alloys through extensive composition and structure modifications. Within CCAs and Co- and Ni-based superalloys, solid-solution strengthening and stacking fault energy engineering are two of the most important strengthening mechanisms. While studied for decades, the potency and quantitative materials properties of these mechanisms remain elusive. </p> <p><br></p> <p>Solid-solution strengthening originates from stress field interactions between dislocations and solute of various species in the alloy. These stress fields can be engineered by composition modification in CCAs, and therefore a wide range of alloys with promising mechanical strength may be designed. This thesis initially reports on experimental and computational validation of newly developed theories for solid-solution strengthening in 3d transition metal (MnFeCoNi) alloys. The strengthening effects of Al, Ti, V, Cr, Cu and Mo as alloying elements are quantified by coupling the Labusch-type strengthening model and experimental measurements. With large atomic misfits with the base alloy, Al, Ti, Mo, and Cr present strong strengthening effects comparable to other Cantor alloys. </p> <p> </p> <p>Stacking fault energy engineering can enable novel deformation mechanisms and exceptional strength in face-centered cubic (FCC) materials such as austenitic TRIP/TWIP steels and CoNi-based superalloys exhibiting local phase transformation strengthening via Suzuki segregation. We employed first-principles calculations to investigate the Suzuki segregation and stacking fault energy of the FCC Co-Ni binary alloys at finite temperatures and concentrations. We quantitatively predicted the Co segregation in the innermost plane of the intrinsic stacking fault (ISF). We further quantified the decrease of stacking fault energy due to segregation.  </p> <p><br></p> <p>We further investigated the driving force of segregation and the origin of the segregation behaviors of 3d, 4d and 5d elements in the Co- and Ni-alloys. Using first-principles calculations, we calculated the ground-state solute-ISF interaction energies and revealed the trends across the periodic table. We discussed the relationships between the interaction energies and the local lattice distortions, charge density redistribution, density of states and local magnetization of the solutes. </p> <p><br></p> <p>Finally, this thesis reports on new methodologies to accelerate first-principles calculations utilizing active learning techniques, such as Bayesian optimization, to efficiently search for the ground-state energy line of the system with limited computational resources. Based on the expected improvement method, new acquisition strategies were developed and will be compared and presented. </p>

The aim of the diploma thesis is construction-technological project of the whole construction focusing on the main building object - Apartment building, which is based on large-diameter drilling piles. The basis of the work is the budget of the main building and its timetable. Part of the thesis is a solution of organization of construction and design of building site equipment, technological regulation of selected activities, quality control and solution of transport relations including oversized transport. In addition, the design of the machine assembly, assessment of lifting mechanisms, safety and health protection and protection of the environment are solved.