Moving contact line problems appear in many natural and industrial processes. A contact line is formed where the interface between two immiscible fluids meets a solid wall. Examples from everyday life include raindrops falling on a window and water bugs resting on water surfaces. In many cases the dynamics of the contact line affects the overall behavior of the system. Industrial applications where the contact line behavior is important include gas and oil recovery in porous media, lubrication, inkjet printing and microfluidics. Computer simulations are fundamental tools to understand and predict the behavior.   In this thesis we look at numerical simulations of dynamic contact line problems. Despite their importance, the physics of moving contact lines is poorly understood. The standard Navier-Stokes equations together with the conventional no-slip boundary condition predicts a singularity in the shear stresses at the contact line. Atomistic processes at the contact line come into play, and it is necessary to include these processes in the model to resolve the singularity. In the case of capillary driven flows for example, it has been observed that the microscopic contact line dynamics has a large impact on the overall macroscopic flow. In Paper I we present a new multiscale model for numerical simulation of flow of two immiscible and incompressible fluids in the presence of moving contact points (i.e. two-dimensional problems). The paper presents a new boundary methodology based on combining a relation between the apparent contact angle and the contact point velocity, and a similarity solution for Stokes flow at a planar interface (the analytic Huh and Scriven velocity). The relation between the angle and the velocity is determined by performing separate microscopic simulations. The classical Huh and Scriven solution is only valid for flow over flat walls. In Paper II we use perturbation analysis to extend the solution to flow over curved walls. Paper III presents the parallel finite element solver that is used to perform the numerical experiments presented in this thesis. Finally, the new multiscale model (presented in Paper I) is applied to a relevant microfluidic research problem in Paper IV. For this problem it is very important to have a model that accurately takes the atomistic effects at contact lines into account.

The phenomenon of particle retention in granular materials has a wide range of implications. For agricultural operations, these particles can be contaminants transported through the ground that can eventually reach to aquifers, consequently contaminating the water. In oil reservoirs, these particles can be clays that get detached from the rock and migrate with the flow after a change of pressure, plugging the reservoir with the consequent reduction in permeability. These particles can also be traceable nanoparticles, introduced in the reservoir with the purpose of identifying bypassed oil. For all these reasons it is important to understand the mechanisms that contribute to the transport and retention of these particles. In this dissertation the retention of micro and nano size particles was investigated. In saturated model sediments (sphere packs), we analyzed the retention of particles by the mechanism of straining (size exclusion). The analysis focused on experiments reported in the literature in which particles smaller than the smallest pore throats were retained in the sediment. The analysis yields a mechanistic explanation of these observations, by indentifying the retention sites as gaps between pairs of sediment grains. A predictive model was developed that yields a relationship between the straining rate constant and particle size in agreement with the experimental observations. In unsaturated granular materials, the relative contributions of grain surfaces, interfacial areas and contact lines between phases to the retention of colloidal size particles were investigated. An important part of this analysis was the identification and calculation of the length of the contact lines between phases. This estimation of contact line lengths in porous media is the first of its kind. The algorithm developed to compute contact line length yielded values consistent with observations from beads pack and real rocks, which were obtained independently from analysis of high resolution images. Additionally, the predictions of interfacial areas in granular materials were consistent with an established thermodynamic theory of multiphase flow in porous media. Since there is a close relationship between interfacial areas and contact lines this supports the accuracy of the contact line length estimations. Predictions of contact line length and interfacial area in model sediments, combined with experimental values of retention of colloidal size particles in columns of glass beads suggested that it is plausible for interfacial area and contact line to contribute in the same proportion to the retention of particles. The mechanism of retention of surface treated nanoparticles in sedimentary rocks was also investigated, where it was found that retention is reversible and dominated by attractive van der Waals forces between the particles and the rock’s grain surfaces. The intricate combination of factors that affect retention makes the clear identification of the mechanism responsible for trapping a complex task. The work presented in this dissertation provides significant insight into the retention mechanisms in relevant scenarios. / text

Cette thèse porte sur l'étude des ballotements dans les réservoirs de satellites à poste, lors des phases de manoeuvre à faible accélération. En effet la bulle de gaz d'hélium servant à pressuriser le réservoir se met en mouvement, générant ainsi des perturbations sur la stabilité globale du satellite. Afin de mener à bien cette étude, des méthodes numériques ont été développées, avec une méthode de frontières immergées pour prendre en compte les parois du réservoir.Le code est utilise la méthode Level-Set pour capturer l'interface, et gère les sauts à l'aide de la méthode Ghost-Fluid. Un solveur BlackBox Multigrid est également développé pour améliorer lesperformances de calcul. Une étude est présentée dans le dernier chapitre pour définir quelques lois de comportements en fonction des vitesses et accélérations générées lors des manoeuvres. / The core study of this PhD thesis is the sloshing in satellite tanks, during low acceleration maneuvers. Indeed the helium bubble used to pressurize the tank moves, thus generating perturbations on the global stability of the satellite. In order to understand this problem, numerical schemes have been developed, such as an immersed boundary method to model the tank wall. The numerical tool uses a Level-Set function coupled to a Ghost Fluid Method to track the interface and to account for the jump conditions.A BlackBox Multigrid Solver have been developed to improve computational cost. Finally a study is presented in the last chapter to predict the behaviour of the fluids with a varying rotational speed generated during some classical maneuvers.

Ces travaux de thèse s'incrivent dans le cadre du traitement de gaz acides et captage CO2 dans les colonnes à garnissages structurés. Les gaz à traiter réagissent avec un liquide s'écoulant à contre-courant sur des plaques métalliques dont la compléxité géométrique permet d'accroître l'aire d'échange, et donc l'efficacité du procédé. Dans un contexte de modélisation multi-échelles des contacteurs à garnissages structurés, les écoulements gaz-liquide à la plus petite échelle géométrique des plaques de garnissages (de l'ordre de l'épaisseur du film liquide) sont étudiés, pour améliorer la compréhension et la modélisation des écoulements diphasiques et phénomènes de mouillage dans les garnissages. L'objectif final est de développer une méthodologie CFD pour reproduire des écoulements diphasiques 3D sur des géométries complexes telles que les plaques de garnissages. Pour ce faire, il est nécessaire de progresser en méthodes numériques et de proposer des méthodes expérimentales pour observer des écoulements de film liquide sur des géométries complexes. Ces travaux comprennent une partie numérique et une partie expérimentale. Un écoulement sur une plaque de garnissage structuré peut présenter des zones sèches, et donc des lignes de contact (dynamiques), ce qui présente un défi en simulation numérique à cause des différentes échelles de l'écoulement. La méthodologie employée ici en simulation numérique consiste à résoudre l'écoulement jusqu'à une échelle intermédiaire en modélisant les effets des plus petites échelles. Le code de calcul Two-Phase Level-Set a été utilisé et modifié dans ce but. Différentes méthodes level-set ont d'abord été testées de manière à identifier une méthode satisfaisante quant à la réduction des erreurs de conservation de masse, un problème rencontré en level-set. Il est ici montré que certaines combinaisons de schémas de discrétisation spatiale et temporelle permettent de réduire considérablement ces erreurs de conservation de masse. Après avoir réalisé de nombreux tests de validation, une nouvelle méthode numérique est proposée pour simuler les grandes échelles d'écoulements diphasiques 3D avec ligne de contact dynamique en level-set, dans des conditions réalistes. La méthode est ici validée pour des écoulements axisymétriques de gouttes simulés en 3D, en régime visqueux et en régime inertiel, et pour des écoulements de gouttes sur plan incliné. Les résultats sont en très bon accord avec d'autres travaux numériques et expérimentaux. Afin de faciliter l'utilisation de cette méthodologie pour des applications industrielles, un modèle sous-maille similaire a été implémenté dans un code VOF commercial; les résultats sont aussi en très bon accord avec d'autres travaux. En plus de ces développements numériques, une campagne expérimentale est mise en oeuvre pour observer des écoulements de film liquide sur une plaque de garnissage structuré. Les méthodes expérimentales employées sont d'abord testées et validées pour des écoulements de film plat ou ondulé sur plan incliné, et ensuite utilisées pour observer des écoulements de film sur des plaques de garnissage. L'épaisseur de film liquide est mesurée aux creux et aux crêtes des picots des plaques de garnissages, pour différents débits, par imagerie confocale chromatique. Des lois de puissance de l'épaisseur de film en fonction du Reynolds sont proposées; celles-ci sont très différentes suivant la position des relevés de mesure, aux creux ou aux crêtes des picots. La vitesse à l'interface de l'écoulement gaz-liquide est aussi mesurée, par PIV et PTV, en utilisant des particules hydrophobes. Les résultats montrent que le liquide a tendance à dévier du creux des canaux (corrugations), et la norme de la vitesse semblent présenter des extremums correspondant aux creux et crêtes des picots. [...] / The work described in this thesis is motivated by the use of structured packing columns in acid gas treatment and post-combustion CO2 capture. In a counter-current mode, flue gases react with the liquid that flows down over metal sheets, the geometrical complexity of which allows increasing the specific interfacial area, and thereby the overall efficiency of the process. In the context of multiscale modeling of structured-packing contacting devices, the focus in this work is on the gas-liquid flows at the smallest geometrical scale of packing sheets, of the order of the liquid film thickness, aiming to improve understanding and modeling of two-phase flows and wetting phenomena in structured packings. The ultimate objective is to build up a CFD methodology to reproduce 3D two-phase flows over complex surfaces such as structured packing sheets. For this purpose, progress is necessary both in pertinent computational methods and in the adaptation of experimental methods for observing liquid film flows over complex surfaces. This thesis therefore consists of computational and experimental parts. Flows over structured packing sheets may exhibit dry zones, and hence (moving) contact lines, the numerical simulation of which presents a computational challenge due to the disparity in length scales involved. Here, the methodology for large-scale numerical simulations of flows with moving contact lines consists in resolving the flow down to an intermediate scale and modeling effects of smaller ones. The parallelized freeware Two-Phase Level-Set has been extended for this purpose. First though, because some level-set methods have been reproached to yield mass conservation issues, an assessment is made of the mass conservation properties of a range of level-set methods. It is demonstrated that the combined use of some spatial and temporal discretization schemes allows to drastically reduce mass conservation errors in level-set methods. Having thus implemented a level-set method with satisfactory performance at such tests (and others), a novel numerical method is proposed to perform 3D large-scale simulations of flows with moving contact lines in level-set, under realistic conditions. Validation tests of axisymmetric droplet spreading in a viscous, and in an inertial regime, simulated in 3D, and sliding drops are shown to be in excellent agreement with prior experimental and numerical work. The results show that complex contact-line dynamics observed in prior experimental studies on sliding droplets can be simulated using the present large-scale methodology. To facilitate dissemination of this work in industrial applications, a similar subgrid model has been implemented in a commercial volume-of-fluid code; results of validation tests are shown to be in excellent agreement with other work. These computational developments are accompanied by an experimental campaign to observe liquid film flows over structured packing sheets. All experimental methods used herein are tested and validated for flat and wavy films down an inclined plane before being used for observing liquid film flows over packing sheets. The film thickness is measured at local troughs and crests of small-scale corrugations of the structured packing sheet, for different flow rates, by Chromatic Confocal Imaging. Power laws of the Reynolds number for the mean liquid film thickness are suggested, with significant differences for measurements at crests compared to that at troughs. Interface velocity measurements are also performed by PIV and PTV using hydrophobic particles. Results reveal that the liquid tends to deviate from troughs of large-scale corrugations, and seems to exhibit local extrema of the velocity magnitude corresponding to troughs and crests of small-scale corrugations. [...]

<div>This dissertation focuses on a consistent and conservative Phase-Field method for multiphase flow problems, and it includes both model and scheme development. The first general question addressed in the present study is the multiphase volume distribution problem. A consistent and conservative volume distribution algorithm is developed to solve the problem, which eliminates the production of local voids, overfilling, or fictitious phases, but follows the mass conservation of each phase. One of its applications is to determine the Lagrange multipliers that enforce the mass conservation in the Phase-Field equation, and a reduction consistent conservative Allen-Cahn Phase-Field equation is developed. Another application is to remedy the mass change due to implementing the contact angle boundary condition in the Phase-Field equations whose highest spatial derivatives are second-order. As a result, using a 2nd-order Phase-Field equation to study moving contact line problems becomes possible.</div><div><br></div><div>The second general question addressed in the present study is the coupling between a given physically admissible Phase-Field equation to the hydrodynamics. To answer this general question, the present study proposes the <i>consistency of mass conservation</i> and the <i>consistency of mass and momentum transport</i>, and they are first implemented to the Phase-Field equation written in a conservative form. The momentum equation resulting from these two consistency conditions is Galilean invariant and compatible with the kinetic energy conservation, regardless of the details of the Phase-Field equation. It is further illustrated that the 2nd law of thermodynamics and <i>consistency of reduction</i> of the entire multiphase system only rely on the properties of the Phase-Field equation. All the consistency conditions are physically supported by the control volume analysis and mixture theory. If the Phase-Field equation has terms that are not in a conservative form, those terms are treated by the proposed consistent formulation. As a result, the proposed consistency conditions can always be implemented. This is critical for large-density-ratio problems.</div><div><br></div><div>The consistent and conservative numerical framework is developed to preserve the physical properties of the multiphase model. Several new techniques are developed, including the gradient-based phase selection procedure, the momentum conservative method for the surface force, the boundedness mapping resulting from the volume distribution algorithm, the "DGT" operator for the viscous force, and the correspondences of numerical operators in the discrete Phase-Field and momentum equations. With these novel techniques, numerical analyses ensure that the mass of each phase and momentum of the multiphase mixture are conserved, the order parameters are bounded in their physical interval, the summation of the volume fractions of the phases is unity, and all the consistency conditions are satisfied, on the fully discrete level and for an arbitrary number of phases. Violation of the consistency conditions results in inconsistent errors proportional to the density contrasts of the phases. All the numerical analyses are carefully validated, and various challenging multiphase flows are simulated. The results are in good agreement with the exact/asymptotic solutions and with the existing numerical/experimental data.</div><div> </div><div><br></div><div>The multiphase flow problems are extended to including mass (or heat) transfer in moving phases and solidification/melting driven by inhomogeneous temperature. These are accomplished by implementing an additional consistency condition, i.e., <i>consistency of volume fraction conservation</i>, and the diffuse domain approach. Various problems are solved robustly and accurately despite the wide range of material properties in those problems.</div>

Surface coating is widely used in microelectronic industry to produce thin films over surfaces with uneven topography. Such processes are used in fabricating integrated circuits, storage devices, such as magnetic disks, memory devices and optical disks as well as for manufacturing adhesives, magnetic tapes, magazines which can produce thicker films over patterns of similar depth and width at higher speeds. Other applications of film flow over uneven surfaces come from specific designs of surfaces of heat-exchangers and the surfaces of various structured packings used to improve heat and mass transfer operations. The one-dimensional, gravity-driven film-flow of a linear or exponential PTT liquid, flowing either on the outer or on the inner surface of a vertical cylinder or over a planar wall is analyzed. Numerical solution of the governing equations is generally possible. Analytical solutions are derived only for: (i) linear PTT model in cylindrical and planar geometries in the absence of solvent and the affinity parameter set at zero; (ii) linear or exponential PTT model in a planar geometry in the absence of solvent and the affinity parameter the affinity parameter obtains nonzero values; (iii) exponential PTT model in planar geometry in the absence of solvent and the affinity parameter set at zero. Then, the two-dimensional, steady flow of a viscoelastic film over a periodic topography under the action of a body force is studied. It is examined the interplay of elastic, viscous, inertia and capillary forces on the film thickness and planarization efficiency over steep topographical changes of the substrate. The code is validated by verifying that in isolated topographies the periodicity conditions result in fully developed viscoelastic film flow at the inflow/outflow boundaries and that its predictions for Newtonian fluids over 2D topography under creeping flow conditions coincide with those of previous works. Finally, the steady film-flow of a Newtonian fluid has been studied over a trench examining the various types of inclusions that can be formed. It can be distinguished three possible flow configurations when (a) the triple contact points are ‘pinned’ at the lips of the cavity, (b) the triple contact points are at the left side and the bottom of the cavity so that the cavity is not filled with liquid only around its left concave corner and (c) the two triple contact points are at the two sides of the cavity so that its bottom remains empty. / Η μελέτη ρευστών υμένων κατέχει σημαντική θέση στη σύγχρονη επιστήμη και τεχνολογία και συναντάται ευρύτατα σε βιομηχανικές διεργασίες (π.χ. κατασκευή ηλεκτρονικών εξαρτημάτων όπως είναι μικροεπεξεργαστές, ολοκληρωμένα κυκλώματα και συσκευές μνήμης, κατασκευή ψηφιακών αποθηκευτικών μέσων όπως μαγνητικοί δίσκοι, δισκέτες, κασέτες και οπτικοί δίσκοι, διεργασίες φωτολιθογραφικής επικάλυψης και εκτύπωσης όπως επικαλυπτικές ουσίες, μαγνητικές ταινίες και περιοδικά κ.α.). Επιπλέον, οι ρευστοί υμένες χρησιμοποιούνται για την βελτιστοποίηση διεργασιών μεταφοράς θερμότητας και μάζας (εναλλάκτες θερμότητας). Πρώτα αναλύεται η μονοδιάστατη ροή λόγω βαρύτητας ενός υμένα ιξωδοελαστικού ρευστού που ακολουθεί το καταστατικό μοντέλο Phan-Thien and Tanner (PTT) σε γραμμική ή εκθετική μορφή. Το ρευστό ρέει είτε στην εξωτερική είτε στην εσωτερική επιφάνεια ενός κατακόρυφου κυλίνδρου ή σε επίπεδο τοίχωμα. Η αριθμητική επίλυση των διεπουσών εξισώσεων είναι πάντοτε δυνατή. Αναλυτικές εκφράσεις εξάγονται μόνο για (i) γραμμικό μοντέλο PTT σε κυλινδρικές και επίπεδες γεωμετρίες απουσία διαλύτη και η παράμετρος συγγένειας είναι μηδενική, (ii) γραμμικό ή εκθετικό μοντέλο PTT σε επίπεδη γεωμετρία απουσία διαλύτη με μη μηδενική παράμετρο συγγένειας και (iii) εκθετικό μοντέλο PTT σε επίπεδη γεωμετρία απουσία διαλύτη και με μηδενική παράμετρο συγγένειας. Στη συνέχεια μελετάται η δισδιάστατη μόνιμη ροή ενός ιξωδοελαστικού υμένα κατά μήκος περιοδικής τοπογραφίας υπό την επίδραση είτε της βαρύτητας είτε της φυγοκέντρου δύναμης. Εξετάζεται τόσο η επίδραση των ιξωδοελαστικών ιδιοτήτων υπό συνθήκες έρπουσας ροής όσο και των τριχοειδών και αδρανειακών δυνάμεων καθώς και της γεωμετρίας του υποστρώματος στο πάχος του υμένα και στη δυνατότητα εξομάλυνσής του παρά τις απότομες αλλαγές του υποστρώματος. Ο κώδικας ελέγχθηκε μέσω της σύγκρισης των προβλέψεών του με προηγούμενες εργασίες που αφορούν σε Νευτωνικά και σε ιξωδοελαστικά ρευστά. Τέλος, εξετάζεται η δισδιάστατη μόνιμη ροή ενός Νευτωνικού υμένα πάνω από παρόμοια μεταβαλλόμενο υπόστρωμα, ενώ επιτρέπεται να σχηματίζονται εγκλείσματα αέρα μεταξύ του υμένα και του υποστρώματος. Διακρίνονται οι εξής δυνατότητες σχηματισμού εγκλεισμάτων αέρα ανάλογα με τη θέση της κάτω επιφάνειας του υμένα: (α) εμφανίζονται σταθερά σημεία επαφής στις άνω (κυρτές) γωνίες του υποστρώματος, (β) σχηματίζεται έγκλεισμα γύρω από την πρώτη κοίλη γωνία του υποστρώματος και (γ) εμφανίζονται δύο τριπλά σημεία επαφής με τις παράπλευρες επιφάνειες του υποστρώματος.