This thesis makes contributions to the methodology of quantitative description of the tilting systems of perovskite structures and theoretical analysis of high-pressure phase transitions of representative perovskites. Chapter 1 and 2 introduce the perovskite structures, tilting classification and descriptions. The structures in each of the 15 tilt systems have been decomposed in to the amplitudes of symmetry-adapted modes in order to provide a clear and unambiguous definition of the tilt angles. A general expression in terms of tilt angles for the ratio of the volumes of the two polyhedra within the perovskite structure is derived. Chapter 3 uses the first-principles plane-wave pseudopotential calculations to investigate the high-pressure to phase transition and elasticity of LaAlO3 perovskite. This second order transition is determined to occur at ~14 GPa by the pressure variation of the squared frequency of the soft R-point mode in the structure. Elastic moduli are inverted from the calculated stress-strain data by the singular value decomposition method. The Landau parameters for this phase transition are calibrated from the calculation results. Chapter 4 uses the same method to investigate the high-pressure phase transitions and elasticity of YAlO3 perovskite. The Pnma, Imma, I4/mcm, , perovskite structures and the NH4CdCl3-, Gd2S3-, U2S3-, CaIrO3-type structures are considered. A continuous Pnma to Imma transition occurs at ~89 GPa, determined from the soft Z-point mode of the Imma structure. Then, a discontinuous Imma to I4/mcm transition occurs at ~100 GPa, suggested by the relative enthalpies and phonon dispersions. The elasticities of the Pnma, Imma and I4/mcm structures show mechanical stabilities compatible with the phase transitions. The NH4CdCl3- and CaIrO3-type structures are dynamically stable although not energetically favorable. The relative A/B site polyhedral volume ratios are found to qualitatively reproduce the relative enthalpies of the perovskite structures. / Ph. D.

We study the non-equilibrium behavior of systems that are driven out of equilibrium from the interface. In the first part of this thesis, we study a model of a two-dimensional lattice gas that is in contact with two heat baths that are at different temperatures. Performing Monte Carlo simulations, we find that there are three possible types of non-equilibrium steady states, depending on the values of certain system parameters. They include a disordered phase, a fully phase separated state, and an interesting state with striped patterns in the half of the lattice where the temperature is lower. The last one is a novel non-equilibrium steady state that we study systematically by varying the system parameters. To obtain the non-equilibrium finite-size phase diagram, we perform a spectrum analysis to classify not only the three major states, but also the sub-states of the striped phase. In the second part of the thesis, we study magnetic friction that results when two Potts systems move with respect to each other. In this research, we first study a model that consists of two interacting Potts blocks, where one block moves on top of the other. As a result, the system is driven out of equilibrium constantly. In our research we find for weak interfacial couplings that the contacting surfaces behave rather similar to a free surface. If the interfacial coupling is strong, however, anisotropic spin patterns appear on the contacting surfaces. This study is extended to a three-dimensional Potts wedge with a tip sliding along the surface of a Potts block. It is found that the shape of the Potts lattice influences the surface behavior of the system. / Ph. D.

Multiferroic thin-film heterostructures have attracted a great deal of attention due to the increasing demand for novel energy-efficient micro/nano-electronic devices. Both single phase multiferroic materials like BiFeO3 (BFO) thin films, and strain-mediated magnetoelectric (ME) nanocomposites, have the potential to fulfill a number of functional requirements in actual applications—principally, direct control of magnetization by the application of an electric field (E) and vice-versa. From the perspective of material science, however, it is essential to develop a fuller understanding of the complex fabrication-structure-property triangle relationship for these multiferroic thin films. Pulsed laser deposition (PLD) was used in this study to fabricate diverse epitaxial thin film heterostructures on top of single crystal substrates. The crystal structure, phase transition processes (amongst nanodomain distributions, dielectric phases, magnetic spin states, etc.), and various ME-related properties were characterized under different E or temperature environments. Resulting data enabled us to determine the structure-property relationships for a range of multiferroic systems. First, BFO-based heterostructures were studied. Epitaxial BFO thin films were deposited on top of (001)-oriented Pb(Mg1/3Nb2/3)O3-30PbTiO3 (PMN-30PT) single crystal substrates. The strain states of BFO and crystal structural phases were tunable by E applied on the PMN-30PT via both the in-plane and out-of-plane modes. The strain-mediated antiferromagnetic state changes of BFO were also studied using neutron diffraction spectroscopy under E. Then, CoFe2O4(CFO)/tetragonal BFO nanocomposites were successfully fabricated on top of (001)-oriented LaAlO3 single crystal substrates. The surface morphology, crystal structure, magnetic properties, and ME effects were evaluated and compared with CFO/rhombohedral BFO nanocomposites. To enhance the performance of ME heterostructures with PMN-PT substrates, PMN-30PT single crystals with nanograted electrodes were also studied, which evidenced an enhancement in piezoelectric properties and dielectric constant by 36.7% and 38.3%, respectively. X-ray diffraction reciprocal space mapping (RSM) was used to monitor E-induced changes in the apparent symmetry and domain distribution of near-surface regions for the nanograted PMN-30PT crystals. Finally, in order to add antiferroelectric thin films to the family of strain-mediated multiferroic nanocomposites, epitaxial antiferroelectric thin films were prepared. Epitaxial (Pb0.98La0.02)(Zr0.95Ti0.05)O3 (PLZT) thin films were deposited on differently oriented SrTiO3 single crystal substrates. A thickness dependent incommensurate/commensurate antiferroelectric-to-ferroelectric phase transition was identified. The crystal structure, phase transition characteristics and pathways, and energy storage behaviors from room temperature to 250 ℃ were studied, enabling a more systematic understanding of PLZT-based AFE epitaxial thin films. To summarize, a range of epitaxial thin films were prepared using PLD, whose crystal structures and multiferroic properties were related through the strain. Accordingly, properties such as dielectricity, antiferroelectricity, and antiferromagnetism could be adjusted by E. This study sheds further light on the potential for designing desirable strain-mediated multiferroic nano-/micro-devices in the future. / Doctor of Philosophy / As a general definition, the class of materials known as multiferroics possess more than one ferroic order parameter. Multiferroic thin-film heterostructures have attracted a great deal of attention due to the increasing demand for novel energy-efficient micro/nano-electronic devices. Both single phase multiferroic materials like BiFeO3 (BFO) thin films and strain-mediated magnetoelectric (ME) nanocomposites show significant potential for use in next-generation devices due to the fact that one can control magnetic properties via the application of an electric field (E) and vice-versa. From the perspective of material science, however, it is essential to develop a fuller understanding of the complex fabrication-structure-property triangle relationship for these multiferroic thin films. In this study, diverse epitaxial thin film heterostructures were fabricated on top of single crystal substrates. The crystal structure, phase transition processes (amongst nanodomain distributions, dielectric phases, magnetic spin states, etc.), and various ME-related properties were characterized under different E or temperature environments. Resulting data enabled us to determine the structure-property relationships for a range of multiferroic systems. First, BFO-based heterostructures were studied. Epitaxial BFO thin films were deposited on top of (001)-oriented Pb(Mg1/3Nb2/3)O3-30PbTiO3 (PMN-30PT) single crystal substrates. The strain states of BFO and crystal structural phases were tunable by E applied on the PMN-30PT via both the in-plane and out-of-plane modes. The strain-mediated antiferromagnetic state changes of BFO were studied using powerful neutron diffraction spectroscopy under E. Then, CoFe2O4(CFO)/tetragonal BFO nanocomposites were successfully fabricated on top of (001)-oriented LaAlO3 single crystal substrates. The surface morphology, crystal structure, magnetic properties, and ME effects were discussed and compared with CFO/rhombohedral BFO nanocomposites. To enhance the performance of ME heterostructures with PMN-PT substrates, PMN-PT single crystals with nanograted electrodes were also studied, which evidenced an enhancement in piezoelectric properties and dielectric constant by 36.7% and 38.3%, respectively. X-ray diffraction reciprocal space mapping (RSM) technique was used to monitor E-induced changes in the apparent symmetry and domain distribution of near-surface regions for nanograted PMN-PT crystals. Finally, in order to add antiferroelectric thin films to the family of strain-mediated multiferroic nanocomposites, epitaxial antiferroelectric thin films were prepared. Epitaxial (Pb0.98La0.02)(Zr0.95Ti0.05)O3 (PLZT) thin films were deposited on differently oriented SrTiO3 substrates. A thickness dependent incommensurate antiferroelectric-to-ferroelectric phase transition was identified. The crystal structure, phase transition characteristics and pathways, and energy storage behaviors from room temperature to 250 ℃ were studied, enabling a more systematic understanding of PLZT-based AFE epitaxial thin films. To summarize, a range of epitaxial perovskite thin films were prepared, whose crystal structures and multiferroic properties were related through the strain. Accordingly, the properties such as dielectricity, antiferroelectricity, and antiferromagnetism could be adjusted by E. This study sheds further light on the potential for designing desirable strain-mediated multiferroic nano-/micro-devices in the future.

The phase-field method has become a popular numerical tool for moving boundary problems in recent years. In this method, the interface is intrinsically diffuse and stores a mixing energy that is equivalent to surface tension. The major advantage of this method is its energy formulation which makes it easy to incorporate different physics. Meanwhile, the energy decay property can be used to guide the design of energy stable numerical schemes. In this dissertation, we investigate the application of the Allen-Cahn model, a member of the phase-field family, in the simulation of phase change problems. Because phase change is usually accompanied with latent heat, heat transfer also needs to be considered. Firstly, we go through different theoretical aspects of the Allen-Cahn model for nonconserved interfacial dynamics. We derive the equilibrium interface profile and the connection between surface tension and mixing energy. We also discuss the well-known convex splitting algorithm, which is linear and unconditionally energy stable. Secondly, by modifying the free energy functional, we give the Allen-Cahn model for isothermal phase transformation. In particular, we explain how the Gibbs-Thomson effect and the kinetic effect are recovered. Thirdly, we couple the Allen-Chan and heat transfer equations in a way that the whole system has the energy decay property. We also propose a convex-splitting-based numerical scheme that satisfies a similar discrete energy law. The equations are solved by a finite-element method using the deal.ii library. Finally, we present numerical results on the evolution of a liquid drop in isothermal and non-isothermal settings. The numerical results agree well with theoretical analysis. / Master of Science / Phase change phenomena, such as freezing and melting, are ubiquitous in our everyday life. Mathematically, this is a moving boundary problem where the phase front evolves based on the local temperature. The phase change is usually accompanied with the release or absorption of latent heat, which in turn affects the temperature. In this work, we develop a phase-field model, where the phase front is treated as a diffuse interface, to simulate the liquid-solid transition. This model is consistent with the second law of thermodynamics. Our finite-element simulations successfully capture the solidification and melting processes including the interesting phenomenon of recalescence.

Dies ist eine aktualisierte Version von einer gesperrten Publikation: 10.18452/14561. Grund der Sperrung: Persönliche Daten vom Deckblatt entfernt / Inhalt der Dissertation ist die Untersuchung der Evolutionsprozesse zufälliger diskreter Strukturen. Solche Evolutionsprozesse lassen sich üblicherweise wie folgt beschreiben. Anfangs beginnt man mit einer sehr einfachen Struktur (z.B. dem Graphen auf n Ecken, der keine Kanten hat) und einer Menge von "Bausteinen'' (z.B. der Kantenmenge des vollständigen Graphen auf n Ecken). Mit zunehmender Zeit werden zufällig mehr und mehr Bausteine eingefügt. Die grundlegende Frage, mit der sich diese Dissertation beschäftigt, ist die folgende: Wie sieht zu einem gegebenen Zeitpunkt die durch den Prozess erzeugte Struktur mit hoher Wahrscheinlichkeit aus? Obwohl das Hauptthema der Dissertation die Evolution zufälliger diskreter Strukturen ist, lassen sich die erzielten Ergebnisse auch unter den folgenden Gesichtspunkten zusammenfassen: Zufällige Greedy-Algorithmen: Es wird ein zufälliger Greedy-Algorithmus untersucht, der für einen gegebenen Graphen H einen zufälligen H-freien Graphen erzeugt. Extremale Ergebnisse: Es wird die Existenz von Graphen mit hoher Taillenweite und hoher chromatischer Zahl bewiesen, wobei bestehende Schranken verbessert werden. Asymptotische Enumeration: Es werden präzise asymptotische Schranken für die Anzahl dreiecksfreier Graphen mit n Ecken und m Kanten bewiesen. "Probabilistische'' Versionen klassischer Sätze: Es wird eine probabilistische Version des Satzes von Sperner bewiesen. / In this thesis, we study the evolution of random discrete structures. Such evolution processes usually fit into the following general framework. Initially (say at time 0), we start with a very simple structure (e.g. a graph on n vertices with no edges) and a set of "building blocks'' (e.g. the set of edges of the complete graph on n vertices). As time increases, we randomly add more and more elements from our set of building blocks. The basic question which we shall investigate is the following: what are the likely properties of the random structure produced by the process at any given time? Although this thesis is concerned with the evolution of random discrete structures, the results obtained can also be summarized according to the following keywords: Random greedy algorithms: we study the output of a random greedy algorithm which, for a given graph H, produces a random H-free graph. Extremal results: improving on previous bounds, we prove the existence of graphs with high girth and high chromatic number. Asymptotic enumeration: we prove sharp asymptotic bounds on the number of triangle-free graphs with n vertices and m edges for a large range of m. Probabilistic versions of "classical'' theorems: we prove a probabilistic version of Sperner's theorem on finite sets.

The thesis involves computer simulation and theoretical studies of phase transition in soft-condensed matter systems and theoretical understanding of enzyme kinetics along with kinetic proofreading of tRNA-aminoacylation in biological systems. Based on the system and phenomena of interest, the work has be classified into the following four major parts: I. Surface phenomena and surface energy of vapor-liquid interface. II. Condensation of vapor in two and three dimensions. III. Liquid-solid phase transition in polydisperse systems. IV. Enzyme catalysis and kinetic proofreading in biosynthesis. Above mentioned four parts have further been divided into thirteen chapters. In the following we provide a brief chapter-wise outline of the thesis. Part I deals with surface tension and interfacial properties of vapor-liquid interface for Lennard-Jones (LJ) fluid in both two and three dimensions. In Chapter 1, we provide a brief overview of vapor-liquid interface and existing theoretical and computer simulation studies of surface/line tension. In this chapter we also discuss about the existing experimental studies. In Chapter 2, we present computer simulation studies of surface tension in two dimensional Lennard-Jones system. The sensitivity of line tension on range (potential cut-off) of interparticle interaction is discussed in this chapter. We present Density Functional Theory (DFT) of line tension of vapor-liquid interface based on Weeks-Chandler-Anderson (WCA) and Barker-Hendersen (BH) perturbation techniques. We compare the DFT prediction with the computer simulation results. In general, WCA approach has been found to be successful for 3D system in predicting the surface tension. In 2D, however, it does not give good agreement either for phase diagram or for the line tension. In fact, BH also does not give accurate values of the coexistence parameters, however, it predicts better line tension compared to WCA. In Chapter 3 we present both theoretical and computer simulation studies of gas-liquid surface tension for three dimensional Lennard-Jones fluid. We perform non-equilibrium computer simulation study following Transition Matrix Monte Carlo (TMMC) method to obtain surface tension for various ranges of potential and introduce a new scaling relation of surface tension in order to capture both the temperature and interparticle interaction range dependence. The scaling shows excellent agreement with the simulation result and it can also predict the critical temperature with sufficient accuracy. The width of the gas-liquid interface is found to be insensitive to the range of the potential, whereas the density separation of the bulk vapor and liquid phases increases with increasing range of potential. Thus, the major contribution comes from the increasing density separation of the bulk vapor and liquid phases. Part II consists of four chapters, where we focus on the age old problem of nucleation, from the perspective of thermodynamics and kinetics. We account for the rich history of the problem in the introductory Chapter 4. In this chapter we describe various types and examples of the nucleation phenomena, and a brief account of the major theoretical approaches used so far. We begin with the most successful Classical Nucleation Theory (CNT), and then move on to more recent applications of Density Functional Theory (DFT) and other mean-field types of models. We present various experimental techniques used in the literature to obtain rate of nucleation. We conclude with a comparison between the experiments, theories and computational studies. In the next chapter (Chapter 5) we attempt to understand the mechanism of the gas-liquid nucleation in three dimension at large metastability from microscopic point of view. Here we study the nature of sequential growth of all liquid-like clusters (not just the largest cluster) at different degrees of metastability. Therefore, we have ordered the clusters according to their decreasing sizes and identified them in terms of kth largest cluster where, k = 1 denotes the largest cluster in the system, k = 2 represents the second largest and k = 3 is the third largest and so on. We have studied both the free energies and the trajectories of the liquid-like clusters in this extended set of order parameters. We further define Fkl(n) as the free energy of the kth largest cluster with size n. Classical nucleation theory provides an expression of unconditional free energy of a single cluster, F (n) (the free energy of formation of a cluster of size n), which is an intensive property of the system. The study of our conditional free energy surfaces, Fkl(n), reveals a more detailed, microscopic picture of the system’s cluster size distribution that is necessary to understand the kinetics of nucleation and growth at large metastability. The rate of nucleation shows a cross over at kinetic spinodal (the limit of metastability, ∆F1 l = 0). Below kinetic spinodal only one (largest) cluster crosses the critical size through activation whereas above this point more than one cluster grow simultaneously through barrierless diffusion. We present a theoretical analysis of the free energy of kth largest cluster based on order statistics. The theoretical predictions are in excellent agreement with computer simulation results for the range of supersaturation we studied. While the previous chapter focuses on relatively well-studied nucleation mechanism in 3dimensional (3D) LJ system at large metastability, in Chapter 6 we present our studies on the characteristics of the nucleation phenomena in two dimensional Lennard-Jones fluid for different ranges of interparticle interaction. Using various Monte Carlo (MC) methods, we calculate the free energy barrier of nucleation and bulk densities of equilibrium liquid and vapor phases, and also investigate the size and shape of the critical nuclei. We find an interesting interplay between the range of interaction potential and the extent of metastability. The free energy barrier of nucleation strongly depends on the range of interaction potential. The study is carried out at an intermediate level of supersaturation (away from the kinetic spinodal limit). A surprisingly large cutoff (rc � 7.0�, where � is the diameter of LJ particles) in the truncation of the LJ potential is required to obtain converged results. A lower cutoff leads to a substantial deviation in the values of the nucleation barrier, and characteristics of the critical cluster (with respect to full range of interaction). We observe that in 2D system CNT fails to provide a reliable estimate of the free energy barrier. While it is known to slightly overestimate the nucleation barrier in 3D, it underestimates the barrier by � 50% at the saturation ratio S =1.1 (defined as S = P/Pc, where Pc is the coexistence pressure) and at the reduced temperature T � =0.427 (defined as T � = kBT/�, where � is the depth of the potential well). The reason for the marked inadequacy of the CNT in 2D can be attributed to the non-circular nature of the critical clusters. Although the shape becomes increasingly circular and the clusters become more compact with increase in cutoff radius, an appreciable non-circular nature remains even for full potential (without truncation) to make the predictions of CNT inaccurate. In Chapter 7 we report the computer simulation study of nucleation in three dimensional LJ system. At a fixed supersaturation the free energy barrier of nucleation increases with increasing range of interparticle interaction. On increasing range of intermolecular interaction, the kinetic spinodal where the mechanism of nucleation changes from activated barrier crossing to barrierless diffusion, shifts towards the deep metastable region. Both the critical cluster size and pre-critical minimum in the free energy surface of kth largest cluster shift towards the smaller size at their respective kinetic spinodal as we increase the range of potential. We find only a weak non-trivial (other than supersaturation and surface tension) contribution to the free energy barrier of nucleation. Part III consists of two chapters and focuses on the liquid-solid phase transition of polydisperse fluid. In Chapter 8 we introduce polydisperse systems and their classification based on different identities. We describe the importance and abundance of polydisperse system in nature. The theoretical modeling of different polydisperse systems and their extent of applicability have also been presented. We have discussed about the various factors which control the phase diagram and various phenomena related to the structure and phase transition. In Chapter 9 we present computer simulation study on freezing/melting of Lennard-Jones (LJ) fluid at different polydispersities. The freezing/melting of polydisperse LJ fluids presents an interesting case study, because, as the polydispersity increases the energy-entropy balance becomes increasingly unfavorable for the solid to exist as a stable phase. The energy of the solid increases due to build up of strain energy because of increasing mismatch in size of the neighbors, while the entropy of the liquid increases. These two factors lead to the existence of a terminal polydispersity. We find beyond the terminal ploydispersity, δ. 0.11system remains in the disorder state even at very high pressure and low temperature. The terminal polydispersity obtained in the present study is close to the experimental value (δt. ≈ 12%). Interestingly, contrary to hard sphere polydisperse fluid, LJ fluid does not exhibit reentrant melting. The last part (Part IV) of the thesis consists of three chapters that deal with the enzyme catalysis and kinetic proofreading of tRNA-aminoacyl synthetases. In Chapter 10 we describe protein synthesis process in biological system and corresponding two processes: aminoacylation of tRNA and translation of amino acid in ribosome. Our interest is to understand the enzyme catalysis involved in aminoacylation of tRNA in the process of protein synthesis. We present the classification of 20 aminoacyl-tRNA synthetases into two classes based on their structure and mode of binding to ATP and tRNA. We discuss all the steps involved in whole tRNA-aminoacylation process. Then we introduce kinetic proofreading during aminoacylation reaction. In Chapter 11 we theoretically analyze the single turn over and steady state reaction mechanism of two classes of aminoacyl-tRNA synthetases. Class I enzymes not only differ in their structure but they also differ with respect to the pre-steady kinetics compared to class II enzymes. We find that the strong binding of product to class I enzymes causes the product release step to be rate limiting step leading to the burst of product formation in pre-steady reaction. On the other hand class II enzymes do not show any burst kinetics. The present study based on time dependent probability statistics is successful in explaining all the experimental results quantitatively. In Chapter 12 we present an augmented kinetic scheme and then employ methods of time dependent probability statistics to understand the mechanism of kinetic proofreading of isoleucyl-tRNA synthetase (IRS) which belongs to class I. We investigate that the enhanced hydrolysis of wrong substrate (Val) enables IRS to discriminate the correct substrate (Ile) and wrong substrate (Val) efficiently. It has been observed that an extra CP1 editing domain serves as an activating domain towards enhanced hydrolysis of Val. The present study is able to explain most of the existing experimental observations. In the concluding note, Chapter 13 lists a few relevant problems that may prove worthwhile to be addressed in future. In the Appendices, we present two of the techniques used in our present computer simulation and theoretical studies. Appendix A describes Grand Canonical Transition Matrix Monte Carlo (GC-TMMC) method which is employed in computer simulation studies of nucleation and surface tension. In Appendix B we present the probabilistic method of waiting time distribution computation used in enzyme catalysis and kinetic proofreading.

Le thème de cette thèse est l’utilisation de méthodes probabilistes (plus spécifiquement de technique venant de la théorie de la percolation) pour mener une analyse non-perturbative de plusieurs modèles de physique statistique. La thèse est centrée sur les systèmes de spins et les modèles de percolation. Cette famille de modèle comprend le modèle d’Ising, le modèle de Potts, la percolation de Bernoulli, la percolation de Fortuin-Kasteleyn et les modèles de percolation continue. L’objectif principal de la thèse est de démontrer la décroissance exponentielle des corrélations au-dessus de la température critique et d’étudier les états de Gibbs des modèles en dessus. / The underlying theme of this thesis is using probabilistic methods and especially techniques of percolation theory to carry on a non-perturbative analysis of several models of statistical physics. The focus of this thesis is set on spin systems and percolation models including the Ising model, the Potts model, the Bernoulli percolation, the random-cluster model, and the continuum percolation models. The main objective of the thesis is to demonstrate exponential decay of correlations above the critical temperature and study the Gibbs states of the mentioned models.

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Der vorliegende Bericht gibt einen zusammenfassenden Überblick der im Vorhaben erreichten Ergebnisse. Ziel war die Qualifikation von CFD-Methoden für Zweiphasenströmungen mit Phasenüber¬gang. Dafür werden neuartige experimentelle Daten benötigt. Diese können an der TOPFLOW-Anlage des HZDR generiert werden, da die Anlage Experimente in für die Reaktorsicher-heits¬forschung relevanten Skalen und Parametern mit innovativen Messtechniken verbindet. Die experimentellen Arbeiten umfassen Untersuchungen zu Strömungen in vertikalen Rohren mit Hilfe der ultraschnellen Röntgentomographie, zu Strömungen mit und ohne Phasenübergang in einem Testbassin sowie zur Gegenstrombegrenzung in einem Heißstrangmodell. Diese werden im vorliegenden Bericht nur kurz dargestellt, da es zu allen 3 Versuchsserien ausführliche Dokumentationen in separaten Berichten gibt. Ein wichtiges Ergebnis der Arbeiten zur CFD-Qualifizierung ist der Erstellung des Baseline-Modellkonzepts sowie die Erstellung des Baseline-Modells für polydisperse Blasenströmungen. Damit wird ein wesentlicher Beitrag zur Erhöhung der Vorhersagefähigkeit von CFD-Codes auf Basis des Zwei- oder Mehr-Fluid-Modells erreicht. Das innovative Generalized Two-Phase Flow Konzept (GENTOP) zielt hingegen auf eine Erweiterung der Einsatzmöglichkeiten der Zweiphasen-CFD. In vielen Strömungen treten unterschiedlicher Morphologien der Phasen bzw. Strömungsformen parallel in einer Strömungsdomäne auf. Außerdem gibt es Übergänge zwischen diesen Morphologien. Mit dem GENTOP-Konzept wurde erstmals ein Rahmen geschaffen der die Simulation solcher Strömungen auf konsistente Art und Weise ermöglicht. Spezielle Modellentwicklungen erfolgten mit dem Ziel einer besseren Modellierung des Phasenübergangs.