Brandskyddet hos nya och gamla konstruktioner har blivit en väsentlig del av byggnadens säkerhet de senaste 70 åren. En av byggnadstyperna med högst skydd i form av brandskydd är sjukhus. I Sverige har sjukhus en generellt hög säkerhet, detta eftersom vissa personer har svårt att röra sig eller till och med är nedsövda. Även om dimensioneringen av dagens sjukhus utgår från ett högt brandskydd och säkerhetstänk, kan det finnas brister i det befintliga brandskyddet.   Examensarbetet syftar till att undersöka om luftslussens funktion avseende brandskydd mellan vårdavdelningar på sjukus och om de uppfyller den funktion som beskrivs i dagens regelverk. Detta kontrollerades genom att genomföra en litteraturstudie om varför och hur luftslussen har den funktion som den har idag. Det visar sig att under de senaste 25 åren har luftslussen i regelverken inte utvecklats. När bakgrundsinformationen var hämtad, genomfördes ett studiebesök på ett sjukhus där utrymningsövning med säng gjordes. Anledningen till detta var att beräkna medelhastighet för utrymning med säng och tid respektive dörr är öppen i luftslussen samt hur lång tid det tar att utrymma för att sedan återinträda till vårdnadssalen. Baserat på dessa tider gjordes sedan sex stycken databeräkningar med olika brandeffekter. Effekterna gjordes med och utan sprinkler samt med och utan luftsluss.   De sex CFD-beräkningarna delades in i tre fall. Det första fallet var en sängbrand med 800 kW som brandeffekt. Andra och tredje fallet illustrerade en 5 MW brand som effekt där ena fallet var med sprinkler och det andra utan. Varje fall bestod av två databeräkningar, ena beräkningen var med en luftsluss där dörrarna hade samma funktion som de hade på sjukhuset. Den andra var enbart med en dörr istället för luftsluss.   Utdatafilerna analyserades och jämfördes med varandra, först mot fallet med eller utan luftsluss och sedan mot de olika brandeffekterna. Detta gjordes för att se om någon brandgasspridning skedde beroende på om det var luftsluss eller ej och vid vilken brandeffekt samt tid brandgasspridning sker.   Resultaten visar att i alla databeräkningarna sker det brandgasspridning till intilliggande brandcell oavsett om det är luftsluss eller ej. Den enda modellen som luftslussen medför ett visst skydd mot brandgasspridning är vid sängbranden, men det är endast vid första passagen vilket ej kan anses uppfylla kravet.   Eftersom detta är en brist i de befintliga brandskyddsreglerna om hur ett sjukhus ska dimensioneras gällande luftslussarnas utformning, bör revideringar ske då brandgasspridning äger rum oavsett om det är luftsluss eller ej. För att personer ska känna sig säkra gällande skydd mot bränder bör ett bra brandskydd vara upprättat. Ett alternativ som används idag istället för luftsluss är att endast ha en brandklassad dörr, och sedan trycksätta intilliggande brandcell så ej brandgasen sprider sig. / For the past 70 years the safety protection of new and old construction has become very substantially, especially regarding fire protection. In form of fire protection, one of the most protective buildings is hospitals. In Sweden, hospitals has a generally high safe protection. People that are visiting the hospital could be visitors, victims or even anesthetized so the fire safety is important.   The purpose of this report is to investigate if the airlock functions at Swedish hospitals between different care sections fulfill the regulations. A literature study was made to understand why the regulations regarding airlocks at hospitals are formed the way they are. It resulted in that the regulations regarding airlocks haven’t been changed for the past 25 years. The report continued with a visit to a local hospital. An evacuation with hospital beds was made to gather information to the CFD calculations to know how the airlock doors was operating. The process was to start the evacuation based on a timer and stop the clock when the staff returned through the first door of the airlock and waited for the door to close.   A room was programmed in Pyrosim based on a real hospital section with an airlock that connected two rooms. The programming was based on the evacuation. Totally there were six CFD calculations with three different cases. Two different effects was used to illustrate the fire. A 800 kW hospital bed fire and two with the effect of 5 MW, one with sprinkler and the other without. The purpose of the data analysis was to investigate smoke movements and penetration within hospital facilities.   The data calculations showed that all 6 of the cases failed and smoke was penetrated through the airlock. Only one of the cases was able to withstand to 300 seconds and the other one failed at the first passage.   The results shows that there are a deficiency in the current regulation accordning the fire safety. An alternative that is used today when projecting a hospital, is to replace the airlock with a door and pressurize the room next door so that the smoke won’t spread as fast. Although pressurized rooms are used today, they need to be tested if they work. And if they do, be replacing the currently used airlocks.

Title: Molecular crystals for NLO applications - compounds of 1H-pyrazole-carboxamidine Author: Bc. Soňa Kohúteková Department: Department of Inorganic Chemistry Supervisor: prof. RNDr. Ivan Němec, Ph.D. Abstract: The aim of this diploma thesis is preparation and characterisation of novel compounds of 1H-pyrazole-carboxamidine in consideration of their potential application in the field of nonlinear optics. This thesis is focused on preparation of crystalline salts or adducts combining 1H-pyrazole-carboxamidine with selected inorganic and organic acids. Prepared materials were characterised mainly by the means of vibrational spectroscopy and X-ray diffraction analysis. Quantum-chemical calculations were used for a prediction of nonlinear optical properties as well as for interpretation of measured vibrational spectra. Four different approaches of calculations were used for an optimisation of computing time together with accuracy of the fit of calculated and measured spectra. Finally, measurements of second harmonic generation efficiency of two powder samples with non-centrosymmetric crystal structures were performed. Key words: NLO, vibrational spectroscopy, crystal structure, quantum-chemical calculations

In the recent years, interest in TM oxides with 5d valence electrons has grown immensely due to the realization of novel spin-orbit coupled ground states. In these compounds, e.g., iridates and osmates, the intriguing situation arises where the spin-orbit and electron-electron interactions meet on the same energy scale. This has created a new window of interest in these compounds since the interplay of crystal field effects, local multiplet physics, spin-orbit couplings, and intersite hopping can offer novel types of correlated ground states and excitations. In 5d5 iridates, a spin-orbit entangled j = 1/2 Mott insulating state has been realized recently. A remarkable feature of such a ground state is that it gives rise to anisotropic magnetic interactions. The 2D honeycomb-lattice 213 iridium oxides, A2IrO3 (A=Li,Na), have been put forward to host highly anisotropic bond-dependent spin-spin interactions that resemble the Kitaev spin model, which supports various types of topological phases relevant in quantum computing. The 2D square-lattice 214 iridates Sr2IrO4 and Ba2IrO4 are, on the other hand, appealing because of their perceived structural and magnetic simi- larity to La2CuO4, the mother compound of the cuprate high-Tc superconductors. This has promoted the latter iridium oxide compounds as novel platforms for the search of high-Tc superconductivity. To put such considerations on a firm footing, it is essential to quantify the different coupling strengths and energy scales, as they for instance appear in effective Hamiltonian descriptions of these correlated systems. Moreover, it is important to correctly describe their effects. In this thesis, the electronic structure and magnetic properties of 5d5 (mainly 214 and 213) iridates are studied using wave-function-based quantum chemistry methods. These methods are fully ab initio and are capable of accurately treating the electron-electron interactions without using any ad hoc parameters. The spin-orbit entangled j = 1/2 ground state in 214, 213 and other lower symmetry Sr3CuIrO6 and Na4Ir3O8 iridates is first analyzed in detail, by studying the local electronic structure of the 5d5 Ir4+ ion. We establish that the longer-range crystal anisotropy, i.e., low-symmetry fields related to ionic sites beyond the nearest neighbor oxygen cage, strongly influence the energies of Ir d levels. The ground state in all the compounds studied is j = 1/2 like with admixture from j ≃ 3/2 states ranging from 1 – 15 %. Further, the average j ≃ 1/2 → j ≃ 3/2 excitation energy we find is around 0.6 eV. The NN magnetic exchange interactions we computed for 214 iridates are predominantly isotropic Heisenberg-like with J ~ 60 meV, 3 – 4 times smaller than found in isostructural copper oxides. However, the anisotropic interactions are an order of magnitude larger than those in cuprates. Our estimates are in excellent agreement with those extracted from experiments, e.g., resonant inelastic x-ray scattering measurements. For the 213 honeycomb-lattice Na2IrO3 our calculations show that the relevant spin Hamiltonian contains further anisotropic terms beyond the Kitaev-Heisenberg model. Nevertheless, we predict that the largest energy scale is the Kitaev interaction, 10 to 20 meV, while the Heisenberg superexchange and off-diagonal symmetric anisotropic couplings are significantly weaker. In the sister compound Li2IrO3, we find that the structural inequivalence between the two types of Ir-Ir links has a striking influence on the effective spin Hamiltonian, leading in particular to two very different NN superexchange pathways, one weakly AF (~ 1 meV) and another strongly FM (−19 meV). The latter gives rise to rigid spin-1 triplets on a triangular lattice.

To get an improved understanding and knowledge of the processes and phenomena during the late phase of a core melt down accident the FOREVER-experiments (Failure of Reactor Vessel Retention) are currently underway. These experiments are simulating the lower head of a reactor pressure vessel under the load of a melt pool with internal heat sources. The geometrical scale of the experiments is 1:10 compared to a common Light Water Reactor. During the first series of experiments the Creep behaviour of the vessel is investigated. Due to the multi-axial creep deformation of the three-dimensional vessel with a non-uniform temperature field these experiments are on the one hand an excellent possibility to validate numerical creep models which are developed on the basis of uniaxial creep tests. On the other hand the results of pre-test calculations can be used for an optimized experimental procedure. Therefore a Finite Element model is developed on the basis of the multi-purpose commercial code ANSYS/Multiphysics®. Using the Computational Fluid Dynamic module the temperature field within the vessel wall is evaluated. The transient structural mechanical calculations are performed applying a creep model which is able to take into account great temperature, stress and strain variations within the model domain. The new numerical approach avoids the use of a single creep law with constants evaluated for a limited stress and temperature range. Instead of this a three-dimensional array is developed where the creep strain rate is evaluated according to the actual total strain, temperature and equivalent stress for each element. Performing post-test calculations for the FOREVER-C2 experiment it was found that the assessment of the experimental data and of the numerical results has to be done very carefully. A slight temperature increase during the creep deformation stage of the experiment for example could explain the creep behaviour which appears to be tertiary because of the accelerating creep strain rate. Taking into account both - experimental and numerical results - gives a good opportunity to improve the simulation and understanding of real accident scenarios.

There are numerous experiments for the exploration of the corium spreading behaviour, but comparable data have not been available up to now in the field of the long term behaviour of a corium expanded in a core catcher. The difficulty consists in the experimental simulation of the decay heat that can be neglected for the short-run course of events like relocation and spreading, which must, however, be considered during investigation of the long time behaviour. Therefore the German GRS, defined together with Battelle Ingenieurtechnik a benchmark problem in order to determine particular problems and differences of CFD codes simulating an expanded corium and from this, requirements for a reasonable measurement of experiments, that will be performed later. First the finite-volume-codes Comet 1.023, CFX 4.2 and CFX-TASCflow were used. To be able to make comparisons to a finite-element-code, now calculations are performed at the Institute of Safety Research at the Forschungszentrum Rossendorf with the code ANSYS/FLOTRAN.For the benchmark calculations of stage 1 a pure and liquid melt with internal heat sources was assumed uniformly distributed over the area of the planned core catcher of a EPR plant. Using the Standard-k-e-turbulence model and assuming an initial state of a motionless superheated melt several large convection rolls will establish within the melt pool. The temperatures at the surface do not sink to a solidification level due to the enhanced convection heat transfer. The temperature gradients at the surface are relatively flat while there are steep gradients at the ground where the no slip condition is applied. But even at the ground no solidification temperatures are observed. Although the problem in the ANSYS-calculations is handled two-dimensional and not three-dimensional like in the finite-volume-codes, there are no fundamental deviations to the results of the other codes.

Ni-based superalloys are the important materials for gas turbines in advancedaeroplane engines . The addition of refractory elements to these superalloys,such as rhenium and tungsten, can significantly improve the hightemperatureperformance by so-called solid-solution hardening. Although thestrengthening effect of refractory elements in Ni-based superalloys have beenknown for a long time, the effective interactions among alloying componentsas well as the atomic ordering in the alloy systems are still under investigationand even under debate. In this work, we study these interactions and thisordering for two binary alloys, Ni-rich Ni-Re and Ni-rich Ni-W, by means ofab initio simulations and statistical mechanics simulations based on the IsingHamiltonian. For the Ni-rich Ni-Re alloys, we show that the effective cluster interactionsvary substantially depending on the temperature, concentration of the componentsand the magnetic state of the matrix. The strain-induced interactionshave large contribution to the nearest-neighbor pair-interactions and some multisitecluster-interactions in the ferromagnetic and nonmagnetic states. Theordering tendency of binary Ni-Re alloy systems can be predicted in terms ofordering energy and enthalpy of formation. We show that the D1a orderedstructure should be stable at the concentration of 20 at.% Re in the Ni-rich Ni–Re alloy system. The Monte Carlo simulations of Ni-Re random alloysshow the existence with the D1a-Ni4Re ordered structure at low temperatures. We also calculated lattice parameters for different compositions of Ni-rich Ni-W alloys, and we find that lattice parameters of random Ni-W alloys increaselinearly with the concentration of W. This is in good agreement withthe Vegard’s law predictions and experimental data. We investigated phasestability of Ni-rich Ni-W alloys in terms of the enthalpies of formation andordering energies. We find the chemical pair interactions are sensitive to themagnetic state and concentration. The calculated strain-induced interactionsare quite large for the first coordination shell, which is due to a large sizemismatch of Ni and W. Taking local lattice relaxation into account, the Ni-Wsystems were modeled by Monte Carlo method. The D1a-Ni4W ordered structurecan be observed up to 22 at.% W. In higher concentrations of W, in ourMC calculations, the DO22-Ni3W and Pt2Mo-Ni2W ordered structures can beobserved in Ni-25 at.% W alloy and Ni-33 at.% W alloy, respectively. / <p>QC 20160721</p>

NR 20140805

Calculations are an important part of planning around a construction project. From concept to completion of the project calculation is a tool to try to predict the actual cost. During the production stage in particular, deviations occur which makes the actual cost different from the calculations.This thesis is done in collaboration with JM Residential Stockholm. The study includes a cost follow-up in which a comparison was made between the calculated production cost and actual cost for the five projects. The aim of the study was to observe the most common reasons that a project deviates from the calculated production cost and then summing these causes in a number of categories. The survey covers a limited number of accounts for each project. Information on deviations has been retrieved from cross-checking with calculations, and from interviews with those responsible for each project. The work also explains how the process of calculation is done, from early planning through to production.

Denna rapport är resultatet av ett högskoleingenjörs examensarbete inom byggteknik och design på Kungliga Tekniska högskolan i Stockholm, framtagen tillsammans med företaget Oljibe och deras samarbetspartner TH-konsult. Efterfrågan på fler arbetsplatser och större kontorsytor har med tiden blivit allt större på Oljibes huvudkontor i Västberga Industriområde. Då företaget växer vill man nu kunna erbjuda alla anställda en egen plats att jobba vid. Därför har man beslutat att bygga en kontorsvåning på den befintliga verkstaden för att uppfylla målet. Vid projektets start finns både bygglov samt idé på hur påbyggnationen ska se ut. Den nya kontorsvåningen är tänkt att vara både modern och inspirerande för de anställda. Rapporten innehåller beräkningar av last, lastfall och befintliga stommens kapacitet. Slutligen även beräkningar och rekommendation på en möjlig konstruktionslösning för stommen som vi anser fördelaktig. Oljibe har som mål att börja bygga inom snar framtid, så det som i dagsläget endast är ritningar, kommer man snart att kunna se i verkligheten. / This report is the result of a Bachelor thesis in civil engineering at Royal Institute of Technology in Stockholm. Formed in collaboration with Oljibe AB and TH-konsult. The need of more workplaces and a larger office at Oljibes head office in Västberga Industrial area has got greater the past years. Now with the company growing they feel the need to offer all the employees their own working station. Decision has been taken to build one more floor with office space above the workshop beside the head office. This will be enough to satisfy that need. At the start of the thesis there was already a building permit and a design idea for the additional office floor. The new office area is planned to be both modern and inspiring for the employees of the company. This report includes calculations of loads, load cases and capacity of the old core structures. As conclusion also calculations and a recommendation of a possible solution for the new core structure that we see as the most beneficial. Oljibe has set the goal to start constructing in the near future, so it’s soon possible to see it in reality what still is just an idea and drawings. This makes it all little bit more exciting.

<div>Mixing of stratified fluids due to motion of bubble swarms can happen through two major mechanisms. The first is the capture and transport of heavier liquid into the lighter layers by the bubble wake. The second is the mixing due to turbulent dispersion. Stratification also affects bubble dynamics in various ways, namely by reducing the horizontal and vertical bubble fluctuations and extent, altering the drag experienced by rising bubbles, and changing the wake dynamics. The objective of this study is to understand these explained phenomena by decoupling their effects from each other and studying them individually. CFD offers powerful capabilities to achieve the decoupling and perform in-depth analysis of the fluid flow. </div><div><br></div><div>Firstly, the study of mixing induced in stratified fluids by bubbly flow in a Hele-Shaw Cell will be performed. Simulations are run for a range of void fractions and Froude numbers. The confinement prevents turbulence production, and mixing occurs primarily due to transport of colder liquid into the hotter layers by the bubble wake. Bubbles move in a zigzag motion attributed to the periodic vortex shedding in their wake. We report the formation of horizontal clusters and establish a direct correlation between the size of clusters and the rise velocity of the bubbles. We report an increase in the buoyancy flux across the isopycnals as the void fraction increases. The fraction of energy production due to the buoyancy flux increases with the strength of stratification, giving rise to a higher mixing efficiency. At the same time, cross isopycnal diffusion is higher at weaker stratification strengths.</div><div><br></div><div>Subsequently, direct numerical simulations of up to 146 bubbles rising in unbounded stratified fluids are performed. Both the bubble dynamics and destratification effects caused by the bubble motion are analyzed. The importance of bubble deformability and bubble Reynolds numbers on the induced background mixing are studied by varying the $E\ddot{o}tv\ddot{o}s$ number in the range 1.55 to 4.95 and Reynolds number in the range 25 to 200. Highly deformable, high Reynolds number bubbles undergo path instabilities and give rise to higher levels of mixing. Liquid and bubble velocity fluctuations and pseudo-turbulence caused by the bubble motion in the unconfined setting are examined and are seen to play an important role in mixing statistics. An increase in turbulent kinetic energy (TKE) levels with void fraction is noted. TKE levels are seen to decrease slightly as the stratification strength is increased, indicating increasing stability and resistance to destratification. Regardless of the stratification strength, a kinetic energy spectrum slope value between $-3 \sim -3.25$ is reported depending on Reynolds number. The dependence of mixing parameters on the void-fraction of bubbles and stratification strength of the liquid is also presented. </div><div><br></div><div>Next, the study of buoyancy driven motion of a single air bubble in stratified liquid is undertaken. A range of parameters including Froude number, Reynolds number and Bond number are explored. The Reynolds and Bond numbers will be maintained at values where the bubble motion and wake can be assumed to be axisymmetric. Wake dynamics and drift-volumes associated with the bubble rising in the stratified fluid are analyzed. The presence of secondary and tertiary vortices, which are alternating in direction, in the wake of the bubble due to the negative buoyant force experienced by the isopycnals is reported. The isopycnals oscillate before coming back to their stable state and the frequency of oscillations increases with stratification strength. The dependence of drag coefficient, determined by an unsteady force balance, and steady state bubble velocities, on the above mentioned parameters are studied. Analysis of bubble rise in partial stratification reveals the differences between homogeneous and stratified mediums.</div><div><br></div><div>Since most stratified bubbly flows occur near the free surface, an attempt is made at modeling the bubble rise up-to the free surface and subsequent bubble bursting. A brief study of in-line bubble coalescence is also attempted and potential future work for bubbly flows with topological changes is discussed.</div>