Kuumailmapolttolaitteiston numeerinen virtausmallinnus

Tämä diplomityö perustuu Lappeenrannan teknillisen yliopiston Uusiutuvien energiajärjestelmien laboratorion koelaitteistoon, jolla tutkitaan voimakkaan savukaasunkierrätyksen ja kuumailmapolton soveltuvuutta pienen kokoluokan energiantuotantoprosesseihin. Työn teoriaosassa esitellään tavanomaisesta palamisesta eroavaa kuumailmapolttoa ja tarkastellaan sen ominaisuuksia. Myös työssä käytetyn tutkimusmenetelmän, numeerisen virtauslaskennan, periaatteita ja ominaisuuksia tarkastellaan. Työssä tutkitaan numeerisella virtausmallinnuksella kuumailmapolttolaitteiston virtauskentän käyttäytymistä, kun takaisin tulipesään kierrätettävän savukaasun määrä sekä tulipesän lämpöhäviöiden suuruus vaihtelevat. Virtauskentän tarkastelu on tärkeää, sillä palamisilman ja kierrätetyn savukaasun täytyy sekoittua kuumailmapolton aikaansaamiseksi. Työn virtausmallinnus suoritettiin Finflo-virtausratkaisijalla kaksiulotteisena palamisreaktioita mallintamatta. Vaikka työssä käytetyt mallit olivat kaksiulotteisia ja niissä käytettiin yksinkertaistuksia, virtausten käyttäytymisestä tulipesässä saatiin olennaista tietoa, jota voidaan mahdollisesti hyödyntää jatkotutkimuksissa.

Effect of hydrodynamics on modelling, monitoring and control of crystallization

Crystallization is a purification method used to obtain crystalline product of a certain crystal size. It is one of the oldest industrial unit processes and commonly used in modern industry due to its good purification capability from rather impure solutions with reasonably low energy consumption. However, the process is extremely challenging to model and control because it involves inhomogeneous mixing and many simultaneous phenomena such as nucleation, crystal growth and agglomeration. All these phenomena are dependent on supersaturation, i.e. the difference between actual liquid phase concentration and solubility. Homogeneous mass and heat transfer in the crystallizer would greatly simplify modelling and control of crystallization processes, such conditions are, however, not the reality, especially in industrial scale processes. Consequently, the hydrodynamics of crystallizers, i.e. the combination of mixing, feed and product removal flows, and recycling of the suspension, needs to be thoroughly investigated. Understanding of hydrodynamics is important in crystallization, especially inlargerscale equipment where uniform flow conditions are difficult to attain. It is also important to understand different size scales of mixing; micro-, meso- and macromixing. Fast processes, like nucleation and chemical reactions, are typically highly dependent on micro- and mesomixing but macromixing, which equalizes the concentrations of all the species within the entire crystallizer, cannot be disregarded. This study investigates the influence of hydrodynamics on crystallization processes. Modelling of crystallizers with the mixed suspension mixed product removal (MSMPR) theory (ideal mixing), computational fluid dynamics (CFD), and a compartmental multiblock model is compared. The importance of proper verification of CFD and multiblock models is demonstrated. In addition, the influence of different hydrodynamic conditions on reactive crystallization process control is studied. Finally, the effect of extreme local supersaturation is studied using power ultrasound to initiate nucleation. The present work shows that mixing and chemical feeding conditions clearly affect induction time and cluster formation, nucleation, growth kinetics, and agglomeration. Consequently, the properties of crystalline end products, e.g. crystal size and crystal habit, can be influenced by management of mixing and feeding conditions. Impurities may have varying impacts on crystallization processes. As an example, manganese ions were shown to replace magnesium ions in the crystal lattice of magnesium sulphate heptahydrate, increasing the crystal growth rate significantly, whereas sodium ions showed no interaction at all. Modelling of continuous crystallization based on MSMPR theory showed that the model is feasible in a small laboratoryscale crystallizer, whereas in larger pilot- and industrial-scale crystallizers hydrodynamic effects should be taken into account. For that reason, CFD and multiblock modelling are shown to be effective tools for modelling crystallization with inhomogeneous mixing. The present work shows also that selection of the measurement point, or points in the case of multiprobe systems, is crucial when process analytical technology (PAT) is used to control larger scale crystallization. The thesis concludes by describing how control of local supersaturation by highly localized ultrasound was successfully applied to induce nucleation and to control polymorphism in reactive crystallization of L-glutamic acid.

Kuulakekoreaktorin sydämen jäähdytevirtauksen CFD-mallinnus

Kandidaatintyössä luotiin CFD-malli mallintamaan jäähdytevirtausta kuulakekoreaktorin sydämessä käyttämällä Ansys Fluent -ohjelmaa. Mallin avulla tarkasteltiin virtauksen käyttäymistä ja painehäviötä ja saatuja tuloksia verrattiin aiempiin tutkimuksiin. Kandidaatin työssä on myös kerrottu mallintamisen etenemisestä ja laskentateoriaa.

Analysis and validation of space averaged drag model for numerical simulations of gas-solid flows in fluidized beds

This thesis presents an approach for formulating and validating a space averaged drag model for coarse mesh simulations of gas-solid flows in fluidized beds using the two-fluid model. Proper modeling for fluid dynamics is central in understanding any industrial multiphase flow. The gas-solid flows in fluidized beds are heterogeneous and usually simulated with the Eulerian description of phases. Such a description requires the usage of fine meshes and small time steps for the proper prediction of its hydrodynamics. Such constraint on the mesh and time step size results in a large number of control volumes and long computational times which are unaffordable for simulations of large scale fluidized beds. If proper closure models are not included, coarse mesh simulations for fluidized beds do not give reasonable results. The coarse mesh simulation fails to resolve the mesoscale structures and results in uniform solids concentration profiles. For a circulating fluidized bed riser, such predicted profiles result in a higher drag force between the gas and solid phase and also overestimated solids mass flux at the outlet. Thus, there is a need to formulate the closure correlations which can accurately predict the hydrodynamics using coarse meshes. This thesis uses the space averaging modeling approach in the formulation of closure models for coarse mesh simulations of the gas-solid flow in fluidized beds using Geldart group B particles. In the analysis of formulating the closure correlation for space averaged drag model, the main parameters for the modeling were found to be the averaging size, solid volume fraction, and distance from the wall. The closure model for the gas-solid drag force was formulated and validated for coarse mesh simulations of the riser, which showed the verification of this modeling approach. Coarse mesh simulations using the corrected drag model resulted in lowered values of solids mass flux. Such an approach is a promising tool in the formulation of appropriate closure models which can be used in coarse mesh simulations of large scale fluidized beds.

Utilization of Particle Image velocimetry in PPOOLEX condensation experiments

Particle Image Velocimetry, PIV, is an optical measuring technique to obtain velocity information of a flow in interest. With PIV it is possible to achieve two or three dimensional velocity vector fields from a measurement area instead of a single point in a flow. Measured flow can be either in liquid or in gas form. PIV is nowadays widely applied to flow field studies. The need for PIV is to obtain validation data for Computational Fluid Dynamics calculation programs that has been used to model blow down experiments in PPOOLEX test facility in the Lappeenranta University of Technology. In this thesis PIV and its theoretical background are presented. All the subsystems that can be considered to be part of a PIV system are presented as well with detail. Emphasis is also put to the mathematics behind the image evaluation. The work also included selection and successful testing of a PIV system, as well as the planning of the installation to the PPOOLEX facility. Already in the preliminary testing PIV was found to be good addition to the measuring equipment for Nuclear Safety Research Unit of LUT. The installation to PPOOLEX facility was successful even though there were many restrictions considering it. All parts of the PIV system worked and they were found out to be appropriate for the planned use. Results and observations presented in this thesis are a good background to further PIV use.

Oxidation rates of carbon and nitrogen in char residues from solid fuels

Computational fluid dynamics (CFD) modeling is an important tool in designing new combustion systems. By using CFD modeling, entire combustion systems can be modeled and the emissions and the performance can be predicted. CFD modeling can also be used to develop new and better combustion systems from an economical and environmental point of view. In CFD modeling of solid fuel combustion, the combustible fuel is generally treated as single fuel particles. One of the limitations with the CFD modeling concerns the sub-models describing the combustion of single fuel particles. Available models in the scientific literature are in many cases not suitable as submodels for CFD modeling since they depend on a large number of input parameters and are computationally heavy. In this thesis CFD-applicable models are developed for the combustion of single fuel particles. The single particle models can be used to improve the combustion performance in various combustion devices or develop completely new technologies. The investigated fields are oxidation of carbon (C) and nitrogen (N) in char residues from solid fuels. Modeled char-C oxidation rates are compared to experimental oxidation rates for a large number of pulverized solid fuel chars under relevant combustion conditions. The experiments have been performed in an isothermal plug flow reactor operating at 1123-1673 K and 3-15 vol.% O2. In the single particle model, the char oxidation is based on apparent kinetics and depends on three fuel specific parameters: apparent pre-exponential factor, apparent activation energy, and apparent reaction order. The single particle model can be incorporated as a sub-model into a CFD code. The results show that the modeled char oxidation rates are in good agreement with experimental char oxidation rates up to around 70% of burnout. Moreover, the results show that the activation energy and the reaction order can be assumed to be constant for a large number of bituminous coal chars under conditions limited by the combined effects of chemical kinetics and pore diffusion. Based on this, a new model based on only one fuel specific parameter is developed (Paper III). The results also show that reaction orders of bituminous coal chars and anthracite chars differ under similar conditions (Paper I and Paper II); reaction orders of bituminous coal chars were found to be one, while reaction orders of anthracite chars were determined to be zero. This difference in reaction orders has not previously been observed in the literature and should be considered in future char oxidation models. One of the most frequently used comprehensive char oxidation models could not explain the difference in the reaction orders. In the thesis (Paper II), a modification to the model is suggested in order to explain the difference in reaction orders between anthracite chars and bituminous coal chars. Two single particle models are also developed for the NO formation and reduction during the oxidation of single biomass char particles. In the models the char-N is assumed to be oxidized to NO and the NO is partly reduced inside the particle. The first model (Paper IV) is based on the concentration gradients of NO inside and outside the particle and the second model is simplified to such an extent that it is based on apparent kinetics and can be incorporated as a sub-model into a CFD code (Paper V). Modeled NO release rates from both models were in good agreement with experimental measurements from a single particle reactor of quartz glass operating at 1173-1323 K and 3-19 vol.% O2. In the future, the models can be used to reduce NO emissions in new combustion systems.

Model-based estimation of liquid flows in the blast furnace hearth and taphole

This thesis presents a set of methods and models for estimation of iron and slag flows in the blast furnace hearth and taphole. The main focus was put on predicting taphole flow patterns and estimating the effects of various taphole conditions on the drainage behavior of the blast furnace hearth. All models were based on a general understanding of the typical tap cycle of an industrial blast furnace. Some of the models were evaluated on short-term process data from the reference furnace. A computational fluid dynamics (CFD) model was built and applied to simulate the complicated hearth flows and thus to predict the regions of the hearth exerted to erosion under various operating conditions. Key boundary variables of the CFD model were provided by a simplified drainage model based on the first principles. By examining the evolutions of liquid outflow rates measured from the furnace studied, the drainage model was improved to include the effects of taphole diameter and length. The estimated slag delays showed good agreement with the observed ones. The liquid flows in the taphole were further studied using two different models and the results of both models indicated that it is more likely that separated flow of iron and slag occurs in the taphole when the liquid outflow rates are comparable during tapping. The drainage process was simulated with an integrated model based on an overall balance analysis: The high in-furnace overpressure can compensate for the resistances induced by the liquid flows in the hearth and through the taphole. Finally, a recently developed multiphase CFD model including interfacial forces between immiscible liquids was developed and both the actual iron-slag system and a water-oil system in laboratory scale were simulated. The model was demonstrated to be a useful tool for simulating hearth flows for gaining understanding of the complex phenomena in the drainage of the blast furnace.

Modeling of fireside deposit formation in two industrial furnaces

Fireside deposits can be found in many types of utility and industrial furnaces. The deposits in furnaces are problematic because they can reduce heat transfer, block gas paths and cause corrosion. To tackle these problems, it is vital to estimate the influence of deposits on heat transfer, to minimize deposit formation and to optimize deposit removal. It is beneficial to have a good understanding of the mechanisms of fireside deposit formation. Numerical modeling is a powerful tool for investigating the heat transfer in furnaces, and it can provide valuable information for understanding the mechanisms of deposit formation. In addition, a sub-model of deposit formation is generally an essential part of a comprehensive furnace model. This work investigates two specific processes of fireside deposit formation in two industrial furnaces. The first process is the slagging wall found in furnaces with molten deposits running on the wall. A slagging wall model is developed to take into account the two-layer structure of the deposits. With the slagging wall model, the thickness and the surface temperature of the molten deposit layer can be calculated. The slagging wall model is used to predict the surface temperature and the heat transfer to a specific section of a super-heater tube panel with the boundary condition obtained from a Kraft recovery furnace model. The slagging wall model is also incorporated into the computational fluid dynamics (CFD)-based Kraft recovery furnace model and applied on the lower furnace walls. The implementation of the slagging wall model includes a grid simplification scheme. The wall surface temperature calculated with the slagging wall model is used as the heat transfer boundary condition. Simulation of a Kraft recovery furnace is performed, and it is compared with two other cases and measurements. In the two other cases, a uniform wall surface temperature and a wall surface temperature calculated with a char bed burning model are used as the heat transfer boundary conditions. In this particular furnace, the wall surface temperatures from the three cases are similar and are in the correct range of the measurements. Nevertheless, the wall surface temperature profiles with the slagging wall model and the char bed burning model are different because the deposits are represented differently in the two models. In addition, the slagging wall model is proven to be computationally efficient. The second process is deposit formation due to thermophoresis of fine particles to the heat transfer surface. This process is considered in the simulation of a heat recovery boiler of the flash smelting process. In order to determine if the small dust particles stay on the wall, a criterion based on the analysis of forces acting on the particle is applied. Time-dependent simulation of deposit formation in the heat recovery boiler is carried out and the influence of deposits on heat transfer is investigated. The locations prone to deposit formation are also identified in the heat recovery boiler. Modeling of the two processes in the two industrial furnaces enhances the overall understanding of the processes. The sub-models developed in this work can be applied in other similar deposit formation processes with carefully-defined boundary conditions.

Development of a process for the direct synthesis of hydrogen peroxide in a novel microstructured reactor

Microreactors have proven to be versatile tools for process intensification. Over recent decades, they have increasingly been used for product and process development in chemical industries. Enhanced heat and mass transfer in the reactors due to the extremely high surfacearea- to-volume ratio and interfacial area allow chemical processes to be operated at extreme conditions. Safety is improved by the small holdup volume of the reactors and effective control of pressure and temperature. Hydrogen peroxide is a powerful green oxidant that is used in a wide range of industries. Reduction and auto-oxidation of anthraquinones is currently the main process for hydrogen peroxide production. Direct synthesis is a green alternative and has potential for on-site production. However, there are two limitations: safety concerns because of the explosive gas mixture produced and low selectivity of the process. The aim of this thesis was to develop a process for direct synthesis of hydrogen peroxide utilizing microreactor technology. Experimental and numerical approaches were applied for development of the microreactor. Development of a novel microreactor was commenced by studying the hydrodynamics and mass transfer in prototype microreactor plates. The prototypes were designed and fabricated with the assistance of CFD modeling to optimize the shape and size of the microstructure. Empirical correlations for the mass transfer coefficient were derived. The pressure drop in micro T-mixers was investigated experimentally and numerically. Correlations describing the friction factor for different flow regimes were developed and predicted values were in good agreement with experimental results. Experimental studies were conducted to develop a highly active and selective catalyst with a proper form for the microreactor. Pd catalysts supported on activated carbon cloths were prepared by different treatments during the catalyst preparation. A variety of characterization methods were used for catalyst investigation. The surface chemistry of the support and the oxidation state of the metallic phase in the catalyst play important roles in catalyst activity and selectivity for the direct synthesis. The direct synthesis of hydrogen peroxide was investigated in a bench-scale continuous process using the novel microreactor developed. The microreactor was fabricated based on the hydrodynamic and mass transfer studies and provided a high interfacial area and high mass transfer coefficient. The catalysts were prepared under optimum treatment conditions. The direct synthesis was conducted at various conditions. The thesis represents a step towards a commercially viable direct synthesis. The focus is on the two main challenges: mitigating the safety problem by utilization of microprocess technology and improving the selectivity by catalyst development.

Uraaniheksafluoridin faasimuutoksen CFD-mallinnus

Diplomityön tarkoituksena on luoda uraaniheksafluoridista käyttäjän määrittelemä aine kaupallisen virtauslaskentaohjelmiston (FLUENT) ainekirjastoon ja simuloida aineen käyttäytymistä sulaessa ja kiinteyttäessä. Työn kirjallisuusosassa on esitelty aiempia tutkimuksia uraaniheksafluoridin termodynaamisista ominaisuuksista, joita käytetään aineen määrittelyssä. Kokeellisessa osassa on käytetty virtauslaskentaohjelmiston Eulerilaista monifaasimallia sulamisen ja kiinteytymisen tarkasteluun kaksidimensionaalisessa sylinterissä.

Modeling of Liquid-Solid Flow in Industrial Scale

In the present work, liquid-solid flow in industrial scale is modeled using the commercial software of Computational Fluid Dynamics (CFD) ANSYS Fluent 14.5. In literature, there are few studies on liquid-solid flow in industrial scale, but any information about the particular case with modified geometry cannot be found. The aim of this thesis is to describe the strengths and weaknesses of the multiphase models, when a large-scale application is studied within liquid-solid flow, including the boundary-layer characteristics. The results indicate that the selection of the most appropriate multiphase model depends on the flow regime. Thus, careful estimations of the flow regime are recommended to be done before modeling. The computational tool is developed for this purpose during this thesis. The homogeneous multiphase model is valid only for homogeneous suspension, the discrete phase model (DPM) is recommended for homogeneous and heterogeneous suspension where pipe Froude number is greater than 1.0, while the mixture and Eulerian models are able to predict also flow regimes, where pipe Froude number is smaller than 1.0 and particles tend to settle. With increasing material density ratio and decreasing pipe Froude number, the Eulerian model gives the most accurate results, because it does not include simplifications in Navier-Stokes equations like the other models. In addition, the results indicate that the potential location of erosion in the pipe depends on material density ratio. Possible sedimentation of particles can cause erosion and increase pressure drop as well. In the pipe bend, especially secondary flows, perpendicular to the main flow, affect the location of erosion.

Turbulenssimallien soveltuminen syklonien numeeriseen virtauslaskentaan

Tässä työssä tutkittiin miten totuudenmukaisia tuloksia syklonierottimen virtauskentästä saadaan numeerisella laskennalla, kun käytetään eri turbulenssimalleja. Tarkoitus oli myös selvittää yleisesti syklonin toimintaperiaatteita, haasteita sen käytössä sekä syklonin numeerisen virtauslaskennan perusteita. Numeerisen virtauslaskennan teoria selitetään pääpiirteittäin, samoin turbulenssin mallinnus. Työn laskentaosiossa simuloitiin Fluent-ohjelmalla syklonin virtauskenttää kuumalla ilmalla sekä kahdella eri turbulenssimallilla ja verrattiin tuloksia kirjallisuudesta löytyviin mittaustuloksiin. Simuloinnit suoritettiin sekä ajasta riippuvana että ajasta riippumattomana ja kahdella eri laskentahilalla. Simulointien tulokset osoittivat, että RNG k-ε turbulenssimalli ei kykene tuottamaan totuu-denmukaista virtauskenttää. Toisen käytetyn turbulenssimallin, Reynolds-jännitysmallin tulokset vastasivat enemmän mittaustuloksia. Reynolds-jännitysmallia voidaan pitää käyttökelpoisena syklonin simuloinnissa tämän työn ja kirjallisuuden perusteella. Mallissa oli yksinkertaistuksia, esimerkiksi kiinteää ainetta ei otettu huomioon lainkaan.

Höyryturbiinin kanavistojen numeerinen virtauslaskenta

Diplomityössä tutkittiin Fortumin Loviisan ydinvoimalaitoksen ulosvirtauskanaviston ja suurnopeuskosteudenerottimen toimintaa, sekä selvitettiin taustalla olevaa teoriaa ja aiemmin tehtyjä tutkimuksia. Tavoitteena oli ymmärtää ja esittää laitteiden toimintaa, sekä tutkia voiko ulosvirtauskanaviston suorituskykyä parantaa geometrian muutoksilla. Työssä luotiin tutkittaville kohteille geometriat ja laskentahilat, joiden avulla simuloitiin niiden toimintaa eri käyttötilanteissa numeerisen virtauslaskennan avulla. Laskennan reunaehdot saatiin olemassa olevasta prosessimallista ja aiemmista turbiiniselvityksistä. Ulosvirtauskanaviston suorituskyky laskettiin kolmella eri lauhdutinpaineella neljällä eri geometrialla. Geometrian muutokset vaikuttivat selkeästi ulosvirtauskanaviston suorituskykyyn ja sitä saatiin parannettua. Kaksi kolmesta muutoksesta, lisäkanavat ja oikaistu vesilippa, pa-ransivat suorituskykyä. Lokinsiipien poistaminen heikensi ulosvirtauskanaviston toi-mintaa. Suurnopeuskosteudenerottimen mallintaminen jäi lähtötietojen ja ajan puutteen takia hieman tavoitteesta. Sekä ulosvirtauskanaviston että suurnopeuskosteudenerotti-men jatkotutkimusta ja mahdollisia toimenpiteitä varten saatiin arvokasta uutta tietoa.

Liquid cooling solutions for rotating permanent magnet synchronous machines

In the design of electrical machines, efficiency improvements have become very important. However, there are at least two significant cases in which the compactness of electrical machines is critical and the tolerance of extremely high losses is valued: vehicle traction, where very high torque density is desired at least temporarily; and direct-drive wind turbine generators, whose mass should be acceptably low. As ever higher torque density and ever more compact electrical machines are developed for these purposes, thermal issues, i.e. avoidance of over-temperatures and damage in conditions of high heat losses, are becoming of utmost importance. The excessive temperatures of critical machine components, such as insulation and permanent magnets, easily cause failures of the whole electrical equipment. In electrical machines with excitation systems based on permanent magnets, special attention must be paid to the rotor temperature because of the temperature-sensitive properties of permanent magnets. The allowable temperature of NdFeB magnets is usually significantly less than 150 ˚C. The practical problem is that the part of the machine where the permanent magnets are located should stay cooler than the copper windings, which can easily tolerate temperatures of 155 ˚C or 180 ˚C. Therefore, new cooling solutions should be developed in order to cool permanent magnet electrical machines with high torque density and because of it with high concentrated losses in stators. In this doctoral dissertation, direct and indirect liquid cooling techniques for permanent magnet synchronous electrical machines (PMSM) with high torque density are presented and discussed. The aim of this research is to analyse thermal behaviours of the machines using the most applicable and accurate thermal analysis methods and to propose new, practical machine designs based on these analyses. The Computational Fluid Dynamics (CFD) thermal simulations of the heat transfer inside the machines and lumped parameter thermal network (LPTN) simulations both presented herein are used for the analyses. Detailed descriptions of the simulated thermal models are also presented. Most of the theoretical considerations and simulations have been verified via experimental measurements on a copper tooth-coil (motorette) and on various prototypes of electrical machines. The indirect liquid cooling systems of a 100 kW axial flux (AF) PMSM and a 110 kW radial flux (RF) PMSM are analysed here by means of simplified 3D CFD conjugate thermal models of the parts of both machines. In terms of results, a significant temperature drop of 40 ̊C in the stator winding and 28 ̊C in the rotor of the AF PMSM was achieved with the addition of highly thermally conductive materials into the machine: copper bars inserted in the teeth, and potting material around the end windings. In the RF PMSM, the potting material resulted in a temperature decrease of 6 ̊C in the stator winding, and in a decrease of 10 ̊C in the rotor embedded-permanentmagnets. Two types of unique direct liquid cooling systems for low power machines are analysed herein to demonstrate the effectiveness of the cooling systems in conditions of highly concentrated heat losses. LPTN analysis and CFD thermal analysis (the latter being particularly useful for unique design) were applied to simulate the temperature distribution within the machine models. Oil-immersion cooling provided good cooling capability for a 26.6 kW PMSM of a hybrid vehicle. A direct liquid cooling system for the copper winding with inner stainless steel tubes was designed for an 8 MW directdrive PM synchronous generator. The design principles of this cooling solution are described in detail in this thesis. The thermal analyses demonstrate that the stator winding and the rotor magnet temperatures are kept significantly below their critical temperatures with demineralized water flow. A comparison study of the coolant agents indicates that propylene glycol is more effective than ethylene glycol in arctic conditions.

Application and development of numerical methods for the modelling of innovative gas cooled fission reactors

Innovative gas cooled reactors, such as the pebble bed reactor (PBR) and the gas cooled fast reactor (GFR) offer higher efficiency and new application areas for nuclear energy. Numerical methods were applied and developed to analyse the specific features of these reactor types with fully three dimensional calculation models. In the first part of this thesis, discrete element method (DEM) was used for a physically realistic modelling of the packing of fuel pebbles in PBR geometries and methods were developed for utilising the DEM results in subsequent reactor physics and thermal-hydraulics calculations. In the second part, the flow and heat transfer for a single gas cooled fuel rod of a GFR were investigated with computational fluid dynamics (CFD) methods. An in-house DEM implementation was validated and used for packing simulations, in which the effect of several parameters on the resulting average packing density was investigated. The restitution coefficient was found out to have the most significant effect. The results can be utilised in further work to obtain a pebble bed with a specific packing density. The packing structures of selected pebble beds were also analysed in detail and local variations in the packing density were observed, which should be taken into account especially in the reactor core thermal-hydraulic analyses. Two open source DEM codes were used to produce stochastic pebble bed configurations to add realism and improve the accuracy of criticality calculations performed with the Monte Carlo reactor physics code Serpent. Russian ASTRA criticality experiments were calculated. Pebble beds corresponding to the experimental specifications within measurement uncertainties were produced in DEM simulations and successfully exported into the subsequent reactor physics analysis. With the developed approach, two typical issues in Monte Carlo reactor physics calculations of pebble bed geometries were avoided. A novel method was developed and implemented as a MATLAB code to calculate porosities in the cells of a CFD calculation mesh constructed over a pebble bed obtained from DEM simulations. The code was further developed to distribute power and temperature data accurately between discrete based reactor physics and continuum based thermal-hydraulics models to enable coupled reactor core calculations. The developed method was also found useful for analysing sphere packings in general. CFD calculations were performed to investigate the pressure losses and heat transfer in three dimensional air cooled smooth and rib roughened rod geometries, housed inside a hexagonal flow channel representing a sub-channel of a single fuel rod of a GFR. The CFD geometry represented the test section of the L-STAR experimental facility at Karlsruhe Institute of Technology and the calculation results were compared to the corresponding experimental results. Knowledge was gained of the adequacy of various turbulence models and of the modelling requirements and issues related to the specific application. The obtained pressure loss results were in a relatively good agreement with the experimental data. Heat transfer in the smooth rod geometry was somewhat under predicted, which can partly be explained by unaccounted heat losses and uncertainties. In the rib roughened geometry heat transfer was severely under predicted by the used realisable k − epsilon turbulence model. An additional calculation with a v2 − f turbulence model showed significant improvement in the heat transfer results, which is most likely due to the better performance of the model in separated flow problems. Further investigations are suggested before using CFD to make conclusions of the heat transfer performance of rib roughened GFR fuel rod geometries. It is suggested that the viewpoints of numerical modelling are included in the planning of experiments to ease the challenging model construction and simulations and to avoid introducing additional sources of uncertainties. To facilitate the use of advanced calculation approaches, multi-physical aspects in experiments should also be considered and documented in a reasonable detail.