Knowledge regarding carbon dioxide (CO2)-brine interfacial tension (IFT) is important for petroleum industry and Carbon Capture and Storage (CCS) strategies. In petroleum industry, CO2-brine IFT is especially importance for CO2 – based enhanced oil recovery strategy as it affects phase behavior and fluid transport in porous media. CCS which involves storing CO2 in geological storage sites also requires understanding regarding CO2-brine IFT as this parameter affects CO2 quantity that could be securely stored in the storage site. Several methods have been used to compute CO2-brine interfacial tension. One of the methods employed is by using Density Gradient Theory (DGT) approach. In DGT model, IFT is computed based on the component density distribution across the interface. However, current model is only applicable for modelling low to medium ionic strength solution. This limitation is due to the model only considers the increase of IFT due to the changes of bulk phases properties and does not account for ion distribution at interface. In this study, a new modelling strategy to compute CO2-brine IFT based on DGT was proposed. In the proposed model, ion distribution across interface was accounted for by separating the interface to two sections. The saddle point of tangent plane distance where ( ) was defined as the boundary separating the two sections of the interface. Electrolyte is assumed to be present only in the second section which is connected to the bulk liquid phase side. Numerical simulations were performed using the proposed approach for single and mixed salt solutions for three salts (NaCl, KCl, and CaCl2), for temperature (298 K to 443 K), pressure (2 MPa to 70 MPa), and ionic strength (0.085 mol·kg-1 to 15 mol·kg-1). The simulation result shows that the tuned model was able to predict with good accuracy CO2-brine IFT for all studied cases. Comparison with current DGT model showed that the proposed approach yields better match with the experiment data. In this study, the thermodynamic properties were computed using Cubic Plus Association (CPA) equation of state, and the electrolyte contribution was accounted for by adding Debye-Huckel activity coefficient in the thermodynamic properties computation.

The Eshelby-type problems of an arbitrary-shape polygonal or polyhedral inclusion embedded in an infinite homogeneous isotropic elastic material are analytically solved using a simplified strain gradient elasticity theory (SSGET) that contains a material length scale parameter. The Eshelby tensors for a plane strain inclusion with an arbitrary polygonal cross section and for an arbitrary-shape polyhedral inclusion are analytically derived in general forms in terms of three potential functions. These potential functions, as area integrals over the polygonal cross section and volume integrals over the polyhedral inclusion, are evaluated. For the polygonal inclusion problem, the three area integrals are first transformed to three line integrals using the Green's theorem, which are then evaluated analytically by direct integration. In the polyhedral inclusion case, each of the three volume integrals is first transformed to a surface integral by applying the divergence theorem, which is then transformed to a contour (line) integral based on Stokes' theorem and using an inverse approach. In addition, the Eshelby tensor for an anti-plane strain inclusion with an arbitrary polygonal cross section embedded in an infinite homogeneous isotropic elastic material is analytically solved. Each of the newly derived Eshelby tensors is separated into a classical part and a gradient part. The latter includes the material length scale parameter additionally, thereby enabling the interpretation of the inclusion size effect. For homogenization applications, the area or volume average of each newly derived Eshelby tensor over the polygonal cross section or the polyhedral inclusion domain is also provided in a general form. To illustrate the newly obtained Eshelby tensors and their area or volume averages, different types of polygonal and polyhedral inclusions are quantitatively studied by directly using the general formulas derived. The numerical results show that the components of the each SSGET-based Eshelby tensor for all inclusion shapes considered vary with both the position and the inclusion size. It is also observed that the components of each averaged Eshelby tensor based on the SSGET change with the inclusion size.

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During this thesis, a Boundary Element Method (BEM) has been developed for the solution of static linear elastic problems with microstructural effects in two (2D) and three dimensions (3D).The second simplified form of Mindlin's Generalized Gradient Elasticity Theory (Mindlin's Form II)has been employed. The fundamental solution of the 4th order partial differential equation, that describes the aforementioned theory, has been derived and the integral equations that govern Mindlin's Form II Gradient Elasticity Theory have been obtained. Furthermore, a BEM formulation has been developed and specific Boundary Value Problems (BVPs) were solved numerically and compared with the corresponding analytical solutions to verify the correctness of the formulation and demonstrate its accuracy. Moreover, two new partially discontinuous boundary elements with variable order of singularity, a line and a quadrilateral element, have been developed for the solution of fracture mechanics problems. The calculation of the unknown fields near the crack tip (or front) demanded the use of elements that could interpolate abruptly varying fields. The new elements were created in a way that their interpolation functions were no longer quadratic but their behavior depended on the order of singularity of each field. Finally, the Stress Intensity Factor (SIF) of the crack has been calculated with high accuracy, based on the element's nodal traction values. Static fracture mechanics problems for Mode I and Mixed Mode (I & II) cracks, have been solved in 2D and 3D and the corresponding SIFs have been obtained, in the context of both classical and Form II Gradient Elasticity theories. / Κατά τη διάρκεια της παρούσας διδακτορικής διατριβής, αναπτύχθηκε Μέθοδος Συνοριακών Στοιχείων (ΜΣΣ) για την επίλυση στατικών προβλημάτων ελαστικότητας με επιδράσεις μικροδομής σε δύο και τρεις διαστάσεις. Η θεωρία στην οποία εφαρμόστηκε η ΜΣΣ είναι η δεύτερη απλοποιημένη μορφή της γενικευμένης θεωρίας ελαστικότητας του Mindlin. Για τη συγκεκριμένη θεωρία ευρέθη η θεμελιώδης της μερικής διαφορικής εξίσωσης 4ης τάξης που περιγράφει τη συμπεριφορά των συγκεκριμένων υλικών και κατασκευών. Επίσης διατυπώθηκε η ολοκληρωτική εξίσωση των αντίστοιχων προβλημάτων και έγινε η αριθμητική εφαρμογή μέσω της ΜΣΣ. Επιλύθηκα αριθμητικά συγκεκριμένα προβλήματα συνοριακών τιμών και έγινε σύγκριση των αποτελεσμάτων με τα αντίστοιχα θεωρητικά. Στη συνέχεια αναπτύχθηκαν δύο νέα ασυνεχή στοιχεία μεταβλητής τάξης ιδιομορφίας με σκοπό την επίλυση προβλημάτων θραυστομηχανικής, ένα για δισδιάστατα και ένα για τρισδιάστατα προβλήματα. Συγκεκριμένα, επειδή τα πεδία των τάσεων απειρίζονται στην κορυφή μιας ρωγμής και περιέχουν συγκεκριμένων τύπων ιδιομορφίες δεν ήταν δυνατός ο ακριβής υπολογισμός των πεδίων αυτών κοντά στη ρωγμή με τα συνήθη τετραγωνικά συνοριακά στοιχεία. Ως εκ τούτου τα νέα στοιχεία κατασκευάστηκαν με τέτοιο τρόπο ώστε οι συναρτήσεις παρεμβολής τους να μην είναι τετραγωνικες, αλλά να εξαρτώνται από τον τύπο ιδιομορφίας του κάθε πεδίου. Έπειτα, έγινε ακριβής υπολογισμός του συντελεστή έντασης τάσης της ρωγμής με βάση τις τιμές του πεδίου των τάσεων κοντά σε αυτή. Τέλος επιλύθηκαν στατικά προβλήματα θραυστομηχανικής σε δύο και τρεις διαστάσεις και υπολογίστηκαν οι συντελεστές έντασης τάσης για ρωγμές σε υλικά με επίδραση μικροδομής.

The classical Cauchy-Boltzmann theory of continuum mechanics requires that the dimension, over which macroscopic gradients occur, are much larger than characteristic length scales of the microstructure. For this reason, the classical continuum theory comes to its limits for very small specimens or if material degradation leads to a localisation of deformations into bands, whose width is determined by the microstructure itself. Deviations from the predictions of the classical theory of continuum mechanics are referred to as size effects. It is well-known, that generalised continuum theories can describe size effects in principle. Especially micromorphic theories gain increasing popularity due its favorable numerical implementation. However, the formulation of the additionally necessary constitutive equations is a problem. For linear-elastic behavior, the number of material parameters increases considerably compared to the classical theory. The experimental determination of these parameters is thus very difficult. For nonlinear and history-dependent processes, even the qualitative structure of the constitutive equations can hardly be assessed solely on base of phenomenological considerations. Homogenisation methods are a promising approach to solve this problem. The present thesis starts with a critical review on the classical theory of homogenisation and the approaches on micromorphic homogenisation which are available in literature. On this basis, a theory is developed for the homogenisation of a classical Cauchy-Boltzmann continuum at the microscale towards a micromorphic continuum at the macroscale. In particular, the micro-macro-relations are specified for all macroscopic kinetic and kinematic field quantities. On the microscale, the corresponding boundary-value problem is formulated, whereby kinematic, static or periodic boundary conditions can be used. No restrictions are imposed on the material behavior, i. e. it can be linear or nonlinear. The special cases of the micropolar theory (Cosserat theory), microstrain theory and microdilatational theorie are considered. The proposed homogenisation method is demonstrated for several examples. The simplest example is the uniaxial case, for which the exact solution can be specified. Furthermore, the micromorphic elastic properties of a porous, foam-like material are estimated in closed form by means of Ritz' method with a cubic ansatz. A comparison with partly available exact solutions and FEM solutions indicates a qualitative and quantitative agreement of sufficient accuracy. For the special cases of micropolar and microdilatational theory, the material parameters are specified in the established nomenclature from literature. By means of these material parameters the size effect of an elastic foam structure is investigated and compared with corresponding results from literature. Furthermore, micromorphic damage models for quasi-brittle and ductile failure are presented. Quasi-brittle damage is modelled by propagation of microcracks. For the ductile mechanism, Gurson's limit-load approach on the microscale is extended by microdilatational terms. A finite-element implementation shows, that the damage model exhibits h-convergence even in the softening regime and that it thus can describe localisation.:1 Introduction 2 Literature review: Micromorphic theory and strain-gradient theory 2.1 Variational approach 2.1.1 Cauchy-Boltzmann continuum 2.1.2 Second gradient theory / Strain gradient theory 2.1.3 Micromorphic theory 2.1.4 Method of virtual power 2.2 Homogenisation approaches 2.2.1 Classical theory of homogenisation 2.2.2 Strain-gradient theory by Gologanu, Kouznetsova et al. 2.2.3 Micromorphic theory by Eringen 2.2.4 Average field theory by Forest et al. 2.3 Scope of the present thesis 3 Homogenisation towards a micromorphic continuum 3.1 Thermodynamic considerations and generalized Hill-Mandel lemma 3.2 Surface operator and kinetic micro-macro relations 3.3 Kinematic micro-macro relations 3.4 Porous material 3.5 Kinematic and periodic boundary conditions 3.6 Special cases 3.6.1 Strain-gradient theory / Second gradient theory 3.6.2 Micropolar theory 3.6.3 Microstrain theory 3.6.4 Microdilatational theory 4 Elastic Behaviour 4.1 Uniaxial case 4.2 Upper bound estimates by Ritz' Method 4.3 Isotropic porous material 4.4 Micropolar theory 4.5 Microdilatational theory 4.6 Size effect in simple shear 5 Damage Models 5.1 Quasi-brittle damage 5.2 Microdilatational extension of Gurson’s model of ductile damage 5.2.1 Limit load analysis for rigid ideal-plastic material 5.2.2 Phenomenological extensions 5.2.3 FEM implementation 5.2.4 Example 6 Discussion / Die klassische Cauchy-Boltzmann-Kontinuumstheorie setzt voraus, dass die Abmessungen, über denen makroskopische Gradienten auftreten, sehr viele größer sind als charakteristische Längenskalen der Mikrostruktur. Aus diesem Grund stößt die klassische Kontinuumstheorie bei sehr kleinen Proben ebenso an ihre Grenzen wie bei Schädigungsvorgängen, bei denen die Deformationen in Bändern lokalisieren, deren Breite selbst von der Längenskalen der Mikrostruktur bestimmt wird. Abweichungen von Vorhersagen der klassischen Kontinuumstheorie werden als Größeneffekte bezeichnet. Es ist bekannt, dass generalisierte Kontinuumstheorien Größeneffekte prinzipiell beschreiben können. Insbesondere mikromorphe Theorien erfreuen sich auf Grund ihrer vergleichsweise einfachen numerischen Implementierung wachsender Beliebtheit. Ein großes Problem stellt dabei die Formulierung der zusätzlich notwendigen konstitutiven Gleichungen dar. Für linear-elastisches Verhalten steigt die Zahl der Materialparameter im Vergleich zur klassischen Theorie stark an, was deren experimentelle Bestimmung sehr schwierig macht. Bei nichtlinearen und lastgeschichtsabhängigen Prozessen lässt sich selbst die qualitative Struktur der konstitutiven Gleichungen ausschließlich auf Basis phänomenologischer Überlegungen kaum erschließen. Homogenisierungsverfahren stellen einen vielversprechenden Ansatz dar, um dieses Problem zu lösen. Die vorliegende Arbeit gibt zunächst einen kritischen Überblick über die klassische Theorie der Homogenisierung sowie die im Schrifttum verfügbaren Ansätze zur mikromorphen Homogenisierung. Auf dieser Basis wird eine Theorie zur Homogenisierung eines klassischen Cauchy-Boltzmann-Kontinuums auf Mikroebene zu einem mikromorphen Kontinuum auf der Makroebene entwickelt. Insbesondere werden Mikro-Makro-Relationen für alle makroskopischen kinetischen und kinematischen Feldgrößen angegebenen. Auf der Mikroebene wird das entsprechende Randwertproblem formuliert, wobei kinematische, statische oder periodische Randbedingungen verwendet werden können. Das Materialverhalten unterliegt keinen Einschränkungen, d. h., dass es sowohl linear als auch nichtlinear sein kann. Die Sonderfälle der mikropolaren Theorie (Cosserat-Theorie), Mikrodehnungstheorie und mikrodilatationalen Theorie werden erarbeitet. Das vorgeschlagene Homogenisierungsverfahren wird für eine Reihe von Beispielen demonstriert. Als einfachstes Beispiel dient der einachsige Fall, für den die exakte Lösung angegebenen werden kann. Weiterhin werden die mikromorphen, elastischen Eigenschaften eines porösen, schaumartigen Materials mittels des Ritz-Verfahrens mit einem kubischen Ansatz in geschlossener Form abgeschätzt. Ein Vergleich mit teilweise verfügbaren exakten Lösungen sowie FEM-Lösungen weist eine qualitative und quantitative Übereinstimmung hinreichender Genauigkeit aus. Für die Sonderfälle mikropolaren und mikrodilatationalen Theorien werden die Materialparameter in der im Schrifttum üblichen Nomenklatur angegebenen. Mittels dieser Materialparameter wird der Größeneffekt in einer elastischen Schaumstruktur untersucht und mit entsprechenden Ergebnissen aus dem Schrifttum verglichen. Desweiteren werden mikromorphe Schädigungsmodelle für quasi-sprödes und duktiles Versagen vorgestellt. Quasi-spröde Schädigung wird durch das Wachstum von Mikrorissen modelliert. Für den duktilen Mechanismus wird der Ansatz von Gurson einer Grenzlastanalyse auf Mikroebene um mikrodilatationale Terme erweitert. Eine Finite-Elemente-Implementierung zeigt, dass das Schädigungsmodell auch im Entfestigungsbereich h-Konvergenz aufweist und die Lokalisierung beschreiben kann.:1 Introduction 2 Literature review: Micromorphic theory and strain-gradient theory 2.1 Variational approach 2.1.1 Cauchy-Boltzmann continuum 2.1.2 Second gradient theory / Strain gradient theory 2.1.3 Micromorphic theory 2.1.4 Method of virtual power 2.2 Homogenisation approaches 2.2.1 Classical theory of homogenisation 2.2.2 Strain-gradient theory by Gologanu, Kouznetsova et al. 2.2.3 Micromorphic theory by Eringen 2.2.4 Average field theory by Forest et al. 2.3 Scope of the present thesis 3 Homogenisation towards a micromorphic continuum 3.1 Thermodynamic considerations and generalized Hill-Mandel lemma 3.2 Surface operator and kinetic micro-macro relations 3.3 Kinematic micro-macro relations 3.4 Porous material 3.5 Kinematic and periodic boundary conditions 3.6 Special cases 3.6.1 Strain-gradient theory / Second gradient theory 3.6.2 Micropolar theory 3.6.3 Microstrain theory 3.6.4 Microdilatational theory 4 Elastic Behaviour 4.1 Uniaxial case 4.2 Upper bound estimates by Ritz' Method 4.3 Isotropic porous material 4.4 Micropolar theory 4.5 Microdilatational theory 4.6 Size effect in simple shear 5 Damage Models 5.1 Quasi-brittle damage 5.2 Microdilatational extension of Gurson’s model of ductile damage 5.2.1 Limit load analysis for rigid ideal-plastic material 5.2.2 Phenomenological extensions 5.2.3 FEM implementation 5.2.4 Example 6 Discussion