Abstract The aim of this work was to formulate separation process models with both predictive capabilities and robust solution strategies. Although all separation process models should have predictive capabilities, the current literature still has multiple applications in which predictive models having the combination of a clear phenomenon base and robust solving strategy are not available. The separation process models investigated in this work were liquid-liquid phase separation and membrane separation models. The robust solving of a liquid-liquid phase separation model typically demands the solution of a phase stability analysis problem. In addition, predicting the liquid-liquid phase compositions reliably depends on robust phase stability analysis. A phase stability analysis problem has multiple feasible solutions, all of which have to be sought to ensure both the robust solving of the model and predictive process model. Finding all the solutions with a local solving method is difficult and generally inexact. Therefore, the modified bounded homotopy methods, a global solving method, were further developed to solve the problem robustly. Robust solving demanded the application of both variables and homotopy parameter bounding features and the usage of the trivial solution in the solving strategy. This was shown in multiple liquid-liquid equilibrium cases. In the context of membrane separation models, predictive capabilities are achieved with the application of a Maxwell-Stefan based model. With the Maxwell-Stefan approach, multicomponent separation can be predicted based on pure component permeation data alone. On the other hand, the solving of the model demands a robust solving strategy with application-dependent knowledge. These issues were illustrated in the separation of a H2/CO2 mixture with a high-silica MFI zeolite membrane at high pressure and low temperature. Similarly, the prediction of mixture adsorption based on pure component adsorption data alone was successfully demonstrated. In the context of membrane separation models, predictive capabilities are achieved with the application of a Maxwell-Stefan based model. With the Maxwell-Stefan approach, multicomponent separation can be predicted based on pure component permeation data alone. On the other hand, the solving of the model demands a robust solving strategy with application-dependent knowledge. These issues were illustrated in the separation of a H2/CO2 mixture with a high-silica MFI zeolite membrane at high pressure and low temperature. Similarly, the prediction of mixture adsorption based on pure component adsorption data alone was successfully demonstrated. / Tiivistelmä Työn tavoitteena oli muotoilla prosessin käyttäytymisen ennustamiseen kykeneviä erotusprosessimalleja ja niiden ratkaisuun käytettäviä luotettavia strategioita. Vaikka kaikkien erotusprosessimallien tulisi olla ennustavia, on tällä hetkellä useita kohteita, joissa prosessin käyttäytymistä ei voida ennustaa siten, että käytettävissä olisi sekä ilmiöpohjainen malli että ratkaisuun soveltuva luotettava strategia. Tässä työssä erotusprosessimalleista kohteina tarkasteltiin neste-neste-erotuksen ja membraanierotuksen kuvaukseen käytettäviä malleja. Neste-neste-erotusmallien luotettava ratkaisu vaatii yleensä faasistabiilisuusongelman ratkaisua. Lisäksi faasien koostumusten luotettava ennustaminen pohjautuu faasistabiilisuusanalyysiin. Faasistabiilisuusongelmalla on useita mahdollisia ratkaisuja, jotka kaikki tulee löytää, jotta voitaisiin varmistaa luotettava mallin ratkaisu sekä prosessimallin ennustuskyvyn säilyminen. Kaikkien ratkaisujen löytäminen on sekä vaikeaa että epätarkkaa paikallisesti konvergoituvilla ratkaisumenetelmillä. Tämän vuoksi globaaleihin ratkaisumenetelmiin kuuluvia modifioituja rajoitettuja homotopiamenetelmiä kehitettiin edelleen, jotta faasistabiilisuusongelma saataisiin ratkaistua luotettavasti. Ratkaisun luotettavuus vaati sekä muuttujien että homotopiaparametrin rajoittamista ja ongelman triviaalin ratkaisun käyttöä ratkaisustrategiassa. Tämä käyttäytyminen todennettiin useissa neste-nestetasa-painoa kuvaavissa esimerkeissä. Membraanierotusta tarkasteltaessa ennustava malli voidaan muotoilla käyttämällä Maxwell-Stefan pohjaista mallia. Maxwell-Stefan lähestymistavalla voidaan ennustaa monikomponenttiseosten erotusta perustuen puhtaiden komponenttien membraanin läpäisystä saatuun mittausaineistoon. Toisaalta mallin ratkaisu vaatii luotettavan ratkaisustrategian, jossa hyötykäytetään kohteesta riippuvaa tietoa. Näitä kysymyksiä havainnollistettiin H2/CO2 seoksen erotuksessa MFI-zeoliitti-membraanilla korkeassa paineessa. Samoin seosten adsorboitumiskäyttäytymistä ennustettiin onnistuneesti pelkästään puhtaiden komponenttien adsorptiodatan pohjalta. Kokonaisuutena voidaan todeta, että tarkasteltujen erotusprosessimallien ennustavuutta voidaan parantaa yhdistämällä malli, jolla on selkeä ilmiöpohja ja luotettava ratkaisustrategia. Lisäksi mallien käytettävyys erotusprosessien suunnittelussa on parantunut työn tulosten pohjalta.

Philosophiae Doctor - PhD / In this thesis, we solve some time-dependent partial differential equations, and systems of such equations, that governs reaction-diffusion models in biology. we design and implement some novel exponential time differencing schemes to integrate stiff systems of ordinary differential equations which arise from semi-discretization of the associated partial differential equations. We split the semi-linear PDE(s) into a linear, which contains the highly stiff part of the problem, and a nonlinear part, that is expected to vary more slowly than the linear part. Then we introduce higher-order finite difference approximations for the spatial discretization. Resulting systems of stiff ODEs are then solved by using exponential time differencing methods. We present stability properties of these methods along with extensive numerical simulations for a number of different reaction-diffusion models, including single and multi-species models. When the diffusivity is small many of the models considered in this work are found to exhibit a form of localized spatiotemporal patterns. Such patterns are correctly captured by our proposed numerical schemes. Hence, the schemes that we have designed in this thesis are dynamically consistent. Finally, in many cases, we have compared our results with those obtained by other researchers.

Philosophiae Doctor - PhD / In this thesis, we consider some nonlinear di erential models that govern unsteady magneto-hydrodynamic convective ow and mass transfer of viscous, incompressible, electrically conducting uid past a porous plate with/without heat sources. The study focusses on the e ect of a combination of a number of physical parameters (e.g., chem- ical reaction, suction, radiation, soret e ect, thermophoresis and radiation absorption) which play vital role in these models. Non-dimensionalization of these models gives us sets of di erential equations. Reliable solutions of such di erential equations can- not be obtained by standard numerical techniques. We therefore resorted to the use of the singular perturbation approaches. To proceed, each of these model problems is discretized in time by using a suitable time-stepping method and then by using a tted operator nite di erence method in spatial direction. The combined methods are then analyzed for stability and convergence. Aiming to study the robustness of the proposed numerical schemes with respect to change in the values of the key parame-ters, we present extensive numerical simulations for each of these models. Finally, we con rm theoretical results through a set of speci c numerical experiments.

In this dissertation, we study integrodifference equations in patchy landscapes. Specifically, we provide a framework for linking individual dispersal behavior with population-level dynamics in patchy landscapes by integrating recent advances in modeling dispersal into an integrodifference equation. First, we formulate a random-walk model in a patchy landscape with patch-dependent diffusion, settling, and mortality rates. We incorporate mechanisms for individual behavior at an interface which, in general, results in the probability-density function of the random walker being discontinuous at an interface. We show that the dispersal kernel can be characterized as the Green's function of a second-order differential operator and illustrate the kind of (discontinuous) dispersal kernels that arise from our approach. We examine the dependence of obtained kernels on model parameters. Secondly, we analyze integrodifference equations in patchy landscapes equipped with discontinuous kernels. We obtain explicit formulae for the critical-domain-size problem, as well as, explicit formulae for the analogous critical size of good patches on an infinite, periodic, patchy landscape. We examine the dependence of obtained formulae on individual behavior at an interface. Through numerical simulations, we observe that, if the population can persist on an infinite, periodic, patchy landscape, its spatial profile can evolve into a discontinuous traveling periodic wave. We derive a dispersion relation for the speed of the wave and illustrate how interface behavior affects invasion speeds. Lastly, we develop a strategic model for the spread of the emerald ash borer and its interaction with host trees. A thorough literature search provides point estimates and interval ranges for model parameters. Numerical simulations show that the spatial profile of an emerald ash borer invasion evolves into a pulse-like solution that moves with constant speed. We employ Latin hypercube sampling to obtain a plausible collection of parameter values and use a sensitivity analysis technique, partial rank correlation coefficients, to identify model parameters that have the greatest influence on obtained speeds. We illustrate the applicability of our framework by exploring the effectiveness of barrier zones on slowing the spread of the emerald ash borer invasion.

No contexto do método MAC e baseado em esquemas de diferenças finitas, este trabalho apresenta três estudos: i) uma análise de estabilidade, ii) o desenvolvimento de técnicas implícitas e, iii) a construção de métodos de projeção para escoamentos com superfície livre. Na análise de estabilidade, o principal resultado mostra que o método de Crank-Nicolson torna-se condicionalmente estável quando aplicado para uma malha deslocada com a discretiza ção explícita das condições de contorno do tipo Dirichlet. Entretanto, o mesmo método com condições de contorno implícitas é incondicionalmente estável. Para obter métodos mais estáveis, formulações implícitas são desenvolvidas para a equação da pressão na superfície livre, derivada da condição de tensão normal. Esta estratégia resulta no acoplamento dos campos de velocidade e pressão, o que exige a introdução de novos métodos de projeção. Os métodos de projeção assim desenvolvidos resultam em novas metodologias para escoamentos com superfície livre que são apropriados para o tratamento de problemas com baixo número de Reynolds. Além disso, mostra-se que os métodos propostos podem ser aplicados para fluidos viscoelásticos. Novas estratégias são derivadas para obter métodos de projeção de segunda ordem de precisão para escoamentos com superfícies livres. Além dos resultados teóricos sobre a estabilidade de esquemas numéricos, técnicas implícitas e métodos de projeção, testes computacionais são realizados e comparados para consolidação da teoria apresentada. Os resultados numéricos são obtidos no sistema FREEFLOW. A eficiência e robustez das técnicas desenvolvidas neste trabalho são demonstradas na solução de problemas tridimensionais complexos com superfície livre e baixo número de Reynolds, incluindo os problemas do jato oscilante e do inchamento do extrudado / In the context of the MAC method and based on finite difference schemes, this work presents three studies: i) a stability analysis, ii) the development of implicit techniques, and iii) the construction of projection methods for free surface flows. In the stability analysis, the main result shows a precise stability restriction on the Crank-Nicolson method when one uses a staggered grid with Dirichlet explicit boundary conditions. However, the same method with implicit boundary conditions becomes unconditionally stable. In order to obtain more stable methods, implicit formulations are applied for the pressure equation at the free surface, which is derived from the normal stress condition. This approach results in a coupling of the velocity and pressure fields; hence new projection methods for free surface flows need to be developed. The developed projection methods result in new methodologies for low Reynolds number free surface flows. It is also shown that the proposed methods can be applied for viscoelastic fluids. New strategies are derived for obtaining second-order accurate projection methods for free surface flows. In addition to the theoretical results on the stability of numerical schemes, implicit techniques and projection methods, computational tests are carried out and the results compared to consolidate the theory. The numerical results are obtained by the FREEFLOW system. The eficiency and robustness of the techniques in this work are demonstrated by solving complex tridimensional problems involving free surface and low Reynolds numbers, including the jet buckling and the extrudate swell problems

Dans cet article, nous proposons une nouvelle bibliothèque de techniques non linéaires pour accélérer l’équation de transport en ordonnées discrètes. Deux nouveaux types de méthodes d'accélération non linéaire appelées méthode de rééquilibrage spatialement variable (SVRM) et accélération de matrice de réponse (RMA), respectivement, sont proposées et étudiées. La première méthode, SVRM, est basée sur le calcul de la variation spatiale de premier ordre de l'équation de la balance des neutrons. RMA, est une méthode DP0 qui utilise la connaissance de l'opérateur de transport pour former une relation cohérente. Deux variantes distinctes de RMA, appelées respectivement Explicit-RMA (E-RMA) et Balance (B-RMA), sont dérivées. Les propriétés de convergence des deux méthodes d'accélération sont étudiées pour deux schémas d'itération différents de l'opérateur de transport de la méthode des caractéristiques (MOC) pour une dalle 1D, en utilisant une analyse spectrale et une analyse de Fourier. Sur la base des résultats de la comparaison 1D, seuls les outils RMA et CMFD ont été implémentés dans la bibliothèque. Les performances de RMA sont comparées à celles de CMFD en utilisant les tests 3D C5G7, ZPPR et UH12. Les schémas de résolution parallèles et séquentiels sont considérés. L'analyse des résultats indique que les deux variantes de RMA ont une efficacité et une stabilité améliorées par rapport au CMFD, pour les matériaux à diffusion optique. De plus, le RMA montre une amélioration importante de la stabilité et de l'efficacité lorsque la géométrie est décomposée spatialement. Pour obtenir des performances numériques optimales, une combinaison de RMA et de CMFD est suggérée. Une enquête plus approfondie sur l'utilisation et l'amélioration de la RMA est proposée. De plus, de nombreuses idées pour étendre les fonctionnalités de la bibliothèque sont présentées. / In this paper we propose a new library of non-linear techniques for accelerating the discrete-ordinates transport equation. Two new types of nonlinear acceleration methods called Spatially Variant Rebalancing Method (SVRM) and Response Matrix Acceleration (RMA), respectively, are proposed and investigated. The first method, SVRM, is based on the computation of the zeroth and first order spatial variation of the neutron balance equation. RMA, is a DP0 method that uses knowledge of the transport operator to form a consistent relationship. Two distinct variants of RMA, called Explicit-RMA (E-RMA) and Balance (B-RMA), respectively, are derived. The convergence properties of both acceleration methods are investigated for two different iteration schemes of the method of characteristics (MOC) transport operator for a 1D slab, using spectral and Fourier analysis. Based off the results of the 1D comparison, only RMA and CMFD were implemented in the library. The performance of RMA is compared to CMFD using the C5G7, ZPPR, and UH12 3D benchmarks. Both parallel and sequential solving schemes are considered. Analysis of the results indicates that both variants of RMA have improved effectiveness and stability relative to CMFD, for optically diffusive materials. Moreover, RMA shows great improvement in stability and effectiveness when the geometry is spatially decomposed. To achieve optimal numerical performance, a combination of RMA and CMFD is suggested. Further investigation into the use and improvement of RMA is proposed. As well, many ideas for extending the features of the library are presented.

Study of Production Drifts Stability and Assessment of Reinforcement Requirements at LKAB Konsuln Test-Mine Levels 436 and 486 Using Geologic Structures Data, and Modelling Software - Dips and Unwedge:  a Part of dp1 Project (Mine Layout and Technology) of the Sustainable Underground Mining (Sum) Project Oludare Joseph Olufe Global population has been on exponential increase over the past half century. The population explosion is driving massive urbanization and infrastructure developments across the globe, which result in huge demand for metals, especially steel. The trend is forecasted to continue to rise steeply in for the next two decades. This is putting enormous strain on metals mining, especially because new surface economic deposits are rare to come by. Therefore, mining is steadily going deeper in many of the mining destinations across the world.     Mining at great depths present unique challenges, particularly regarding stability of excavations at depths. Rock falls, rock burst, excavation collapse are common occurrences associated with deep mining. In regions with high seismicity potentials the frequency and consequences could be very high. Over the past decade ground instability has become a significant challenge confronting mining at LKAB deep mines. There had been incidents that resulted in long term closure of sections of the mines, with resultant adverse economic impacts. More undesirable is loss of live of personnel.     The study was conducted at the Konsuln test mine levels 436 and 486, aimed to investigate the impacts of geologic structures on excavations instability at depths, at the Kiruna iron ore mines, on one hand.  And on the other hand, evaluate the influence of geologic structures on ground reinforcements at the mine. Structural data were collected and analysed using Dips program to define orientation of major structures. The results were used for wedge analysis and excavations stability modelling using Unwedge program. Important rock mechanical parameters were defined based on data provided, and others based on literatures. A design factor of safety of 1.5 was used.     Results from the study established that structures have significant impact on excavations instability at the Konsuln mine. 100% of the production drifts studied has minimum of four wedges formed in its perimeters. Out of this approximately 37% has factor of safety lower than 1.5. Evaluation of reinforcements (shotcrete and rock bolts) implemented in the mine found that approximately 15% of the total wedges formed in the production drifts has factor of safety less that 1.5 after both shotcrete and rock bolt reinforcements had been implement. Also, approximately 5% of the total wedges has apex height longer the rock bolt length.     It was therefore concluded that structurally induced instability is a major contributor to excavations instability at the Kiruna mine. The study approach presented a new methodology to understand and provide robust solution to ground instability problem at the mine.

The use of ferroelectric negative capacitance (NC) has been proposed as a promising way to reduce the power dissipation in nanoscale devices [1]. According to single-domain (SD) Landau theory, a hysteresis-free NC state in a ferroelectric might be stabilized in the presence of depolarization fields below a certain critical film thickness tF, SD. However, it is well-known that depolarization fields will cause the formation of domains in ferroelectrics to reduce the depolarization energy [2], which is rarely considered in the literature on NC [3]. The improvident use of SD Landau theory to model NC devices seems to be the main reason for the large discrepancy between experimental data and the current theory [4]. Here, we will show by simulation how anti-parallel domain formation can strongly limit the stability of the NC state in a metal-ferroelectric-insulator-metal (MFIM) structure, which is schematically shown in Fig. 1.

Cette thèse porte sur la modélisation et l’analyse de stabilité de certains mécanismes biologiques complexes en rapport avec le cancer. Un intérêt particulier est porté au cas de l’hématopoïèse et de la leucémie aiguë myéloblastique (LAM). Les modèles utilisés et/ou introduits dans cette thèse se décrivent par des équations aux dérivées partielles structurées en âge, qui se réduisent à des systèmes à retards de plusieurs types (retards ponctuels ou distribués, à support fini ou infini). Ces modèles à retards sont parfois couplés à des équations aux différences, et possiblement avec des paramètres variant dans le temps. Un des principaux challenges dans ce travail consiste à développer des méthodes temporelles, qui se basent sur la construction de fonctionnelles de Lyapunov-Krasovskii strictes, pour les systèmes non-linéaires à retards étudiés. Les principales notions abordées dans ces travaux incluent : l’analyse de stabilité/stabilisation et de robustesse, l’emploi de techniques de modélisation des populations cellulaires saines et malades, l’étude de différentes classes de systèmes dynamiques, (possiblement à temps variant ou à commutation), et également l’introduction de quelques outils issus de l’intelligence artificielle (planification et recherche de solution) dans un contexte de modèles biologiques. Ainsi, les méthodes de modélisation et d’analyse employées dans ce travail ont permis d’une part d’étendre les résultats de stabilité de cette classe de systèmes biologiques, et d’autre part de mieux comprendre certains mécanismes biologiques liés au cancer et sa thérapie. Plus précisément, certains concepts récemment établis en biologie et en médecine sont mis en évidence dans ce travail pour la première fois dans cette classe de systèmes, telles que : la dédifférenciation des cellules (plasticité), ou encore la dormance des cellules cancéreuses dans des modèles tenant compte de la cohabitation entre cellules saines et mutées. Les résultats obtenus sont interprétés dans le cas de l’hématopoïèse et de la LAM, mais ce travail s’applique également à d’autres types de tissus où le cycle cellulaire se produit de façon similaire. / Medical research is looking for new combined targeted therapies against cancer. Our research project -which involves intensive collaboration with hematologists from Saint-Antoine Hospital in Paris- is imbued within a similar spirit and fits the expectations of a better understanding of the behavior of blood cell dynamics. In fact, hematopoiesis provides a paradigm for studying all the mammalian stem cells, as well as all the mechanisms involved in the cell cycle. We address multiple issues related to the modeling and analysis of the cell cycle, with particular insights into the hematopoietic systems. Stability features of the models are highlighted, since systems trajectories reflect the most prominent healthy or unhealthy behaviors of the biological process under study. We indeed perform stability analysis of systems describing healthy and unhealthy situations, with a particular interest in the case of acute myeloblastic leukemia (AML). Thus, we pursue the objectives of understanding the interactions between the various parameters and functions involved in the mechanisms of interest. For that purpose, an advanced stability analysis of the cell fate evolution in treated or untreated leukemia is performed in several modeling frameworks, and our study suggests new anti-leukemic combined chemotherapy. Throughout the thesis, we cover many biological evidences that are currently undergoing intensive biological research, such as: cell plasticity, mutations accumulation, cohabitation between ordinary and mutated cells, control or eradication of cancer cells, cancer dormancy, etc.Among the contributions of Part I of the thesis, we can mention the extension of both modeling and analysis aspects in order to take into account a proliferating phase in which most of the cells may divide, or die, while few of them may be arrested during their cycle for unlimited time. We also introduce for the first time cell-plasticity features to the class of systems that we are focusing on.Next, in Part II, stability analyses of some differential-difference cell population models are performed through several time-domain techniques, including tools of Comparative and Positive Systems approaches. Then, a new age-structured model describing the coexistence between cancer and ordinary stem cells is introduced. This model is transformed into a nonlinear time-delay system that describes the dynamics of healthy cells, coupled to a nonlinear differential-difference system governing the dynamics of unhealthy cells. The main features of the coupled system are highlighted and an advanced stability analysis of several coexisting steady states is performed through a Lyapunov-like approach for descriptor-type systems. We pursue an analysis that provides a theoretical treatment framework following different medical orientations, among which: i) the case where therapy aims to eradicate cancer cells while preserving healthy ones, and ii) a less demanding, more realistic, scenario that consists in maintaining healthy and unhealthy cells in a controlled stable dormancy steady-state. Mainly, sufficient conditions for the regional exponential stability, estimate of the decay rate of the solutions, and subsets of the basins of attraction of the steady states of interest are provided. Biological interpretations and therapeutic strategies in light of emerging AML-drugs are discussed according to our findings.Finally, in Part III, an original formulation of what can be interpreted as a stabilization issue of population cell dynamics through artificial intelligence planning tools is provided. In that framework, an optimal solution is discovered via planning and scheduling algorithms. For unhealthy hematopoiesis, we address the treatment issue through multiple drug infusions. In that case, we determine the best therapeutic strategy that restores normal blood count as in an ordinary hematopoietic system.

The thesis is focused on the investigation of Rayleigh-Bénard problem in an extended setting approximating the conditions in the Earth's mantle. The aim is to evaluate the influence of depth- and temperature- dependent material parameters, dissipation, adiabatic heating/cooling and heat sources on the qualitative characteristics of thermal convection. We identify the critical values of dimensionless parameters that determine the onset of convection and characterize the dominating convection patterns in marginally supercritical states. These issues are addressed by the application of linear stability analysis and weakly non-linear analysis. It has been found that the character of convection differ substantially from the standard case of Rayleigh-Bénard convection. Powered by TCPDF (www.tcpdf.org)