Isogeometric analysis of Cahn-Hilliard phase field-based Binary-Fluid-Structure Interaction based on an ALE variational formulation

This thesis is concerned with the development of a computational model and simulation technique capable of capturing the complex physics behind the intriguing phenomena of Elasto-capillarity. Elastocapillarity refers to the ability of capillary forces or surface tensions to deform elastic solids through a complex interplay between the energy of the surfaces (interfaces) and the elastic strain energy in the solid bulk. The described configuration gives rise to a three-phase system featuring a fluid-fluid interface (for instance the interface of a liquid and an ambient fluid such as air) and two additional interfaces separating the elastic solid from the first and second fluids, respectively. This setup is encountered in the wetting of soft substrates which is an emerging young field of research with many potential applications in micro- and nanotechnology and biomechanics. By virtue of the fact that a lot of physical phenomena under the umbrella of the wetting of soft substrates (e.g. Stick-slip motion, Durotaxis, Shuttleworth effect, etc.) are not yet fully understood, numerical analysis and simulation tools may yield invaluable insights when it comes to understanding the underlying processes. The problem tackled in this work – dubbed Elasto-Capillary Fluid-Structure Interaction or Binary-Fluid-Structure Interaction (BFSI) – is of multiphysics nature and poses a tremendous and challenging complexity when it comes to its numerical treatment. The complexity is given by the individual difficulties of the involved Two-phase Flow and Fluid-Structure Interaction (FSI) subproblems and the additional complexity emerging from their complex interplay. The two-phase flow problems considered in this work are immiscible two-component incompressible flow problems which we address with a Cahn-Hilliard phase field-based two-phase flow model through the Navier-Stokes-Cahn-Hilliard (NSCH) equations. The phase field method – also known as the diffuse interface method – is based on models of fluid free energy and has a solid theoretical foundation in thermodynamics and statistical mechanics. It may therefore be perceived as a physically motivated extension of the level-set or volume-of-fluid methods. It differs from other Eulerian interface motion techniques by virtue of the fact that it does not feature a sharp, but a diffuse interface of finite width whose dynamics are governed by the joint minimization of a double well chemical energy and a gradientsquared surface energy – both being constituents of the fluid free energy. Particularly for two-phase flows, diffuse interface models have gained a lot of attention due to their ability to handle complex interface dynamics such moving contact lines on wetted surfaces, and droplet coalescence or segregation without any special procedures. Our computational model for the FSI subproblem is based on a hyperelastic material model for the solid. When modeling the coupled dynamics of FSI, one is confronted with the dilemma that the fluid model is naturally based on an Eulerian perspective while it is very natural to express the solid problem in Lagrangian formulation. The monolithic approach we take, uses a fully coupled Arbitrary Lagrangian– Eulerian (ALE) variational formulation of the FSI problem and applies Galerkin-based Isogeometric Analysis for the discretization of the partial differential equations involved. This approach solves the difficulty of a common variational description and facilitates a consistent Galerkin discretization of the FSI problem. Besides, the monolithic approach avoids any instability issues that are associated with partitioned FSI approaches when the fluid and solid densities approach each other. The BFSI computational model presented in this work is obtained through the combination of the above described phase field-based two-phase flow and the monolithic fluid-structure interaction models and yields a very robust and powerful method for the simulation of elasto-capillary fluid-structure interaction problems. In addition, we also show that it may also be used for the modeling of FSI with free surfaces, involving totally or partially submerged solids. Our BFSI model may be classified as “quasi monolithic” as we employ a two-step solution algorithm, where in the first step we solve the pure Cahn-Hilliard phase field problem and use its results in a second step in which the binary-fluid-flow, the solid deformation and the mesh regularization problems are solved monolithically

Thermophysical Phenomena in Metal Additive Manufacturing by Selective Laser Melting: Fundamentals, Modeling, Simulation and Experimentation

Among the many additive manufacturing (AM) processes for metallic materials, selective laser melting (SLM) is arguably the most versatile in terms of its potential to realize complex geometries along with tailored microstructure. However, the complexity of the SLM process, and the need for predictive relation of powder and process parameters to the part properties, demands further development of computational and experimental methods. This review addresses the fundamental physical phenomena of SLM, with a special emphasis on the associated thermal behavior. Simulation and experimental methods are discussed according to three primary categories. First, macroscopic approaches aim to answer questions at the component level and consider for example the determination of residual stresses or dimensional distortion effects prevalent in SLM. Second, mesoscopic approaches focus on the detection of defects such as excessive surface roughness, residual porosity or inclusions that occur at the mesoscopic length scale of individual powder particles. Third, microscopic approaches investigate the metallurgical microstructure evolution resulting from the high temperature gradients and extreme heating and cooling rates induced by the SLM process. Consideration of physical phenomena on all of these three length scales is mandatory to establish the understanding needed to realize high part quality in many applications, and to fully exploit the potential of SLM and related metal AM processes

Modeling Virus Transport and Removal during Storage and Recovery in Heterogeneous Aquifers

A quantitative understanding of virus removal during aquifer storage and recovery (ASR) in physically and geochemically heterogeneous aquifers is needed to accurately assess human health risks from viral infections. A two-dimensional axisymmetric numerical model incorporating processes of virus attachment, detachment, and inactivation in aqueous and solid phases was developed to systematically evaluate the virus removal performance of ASR schemes. Physical heterogeneity was considered as either layered or randomly distributed hydraulic conductivities (with selected variance and horizontal correlation length). Geochemical heterogeneity in the aquifer was accounted for using Colloid Filtration Theory to predict the spatial distribution of attachment rate coefficient. Simulation results demonstrate that the combined effects of aquifer physical heterogeneity and spatial variability of attachment rate resulted in higher virus concentrations in the recovered water at the ASR well (i.e. reduced virus removal). While the sticking efficiency of viruses to aquifer sediments was found to significantly influence virus concentration in the recovered water, the solid phase inactivation under realistic field conditions combined with the duration of storage phase had a predominant influence on the overall virus removal. The relative importance of physical heterogeneity increased under physicochemical conditions that reduced virus removal (e.g. lower value of sticking efficiency or solid phase inactivation rate). This study provides valuable insight on site selection of ASR projects and an approach to optimize ASR operational parameters (e.g. storage time) for virus removal and to minimize costs associated with post-recovery treatment

A mesoscopic model for microscale hydrodynamics and interfacial phenomena: Slip, films, and contact angle hysteresis

We present a model based on the lattice Boltzmann equation that is suitable for the simulation of dynamic wetting. The model is capable of exhibiting fundamental interfacial phenomena such as weak adsorption of fluid on the solid substrate and the presence of a thin surface film within which a disjoining pressure acts. Dynamics in this surface film, tightly coupled with hydrodynamics in the fluid bulk, determine macroscopic properties of primary interest: the hydrodynamic slip; the equilibrium contact angle; and the static and dynamic hysteresis of the contact angles. The pseudo- potentials employed for fluid-solid interactions are composed of a repulsive core and an attractive tail that can be independently adjusted. This enables effective modification of the functional form of the disjoining pressure so that one can vary the static and dynamic hysteresis on surfaces that exhibit the same equilibrium contact angle. The modeled solid-fluid interface is diffuse, represented by a wall probability function which ultimately controls the momentum exchange between solid and fluid phases. This approach allows us to effectively vary the slip length for a given wettability (i.e. the static contact angle) of the solid substrate

Pore-scale Modeling of Viscous Flow and Induced Forces in Dense Sphere Packings

We propose a method for effectively upscaling incompressible viscous flow in large random polydispersed sphere packings: the emphasis of this method is on the determination of the forces applied on the solid particles by the fluid. Pore bodies and their connections are defined locally through a regular Delaunay triangulation of the packings. Viscous flow equations are upscaled at the pore level, and approximated with a finite volume numerical scheme. We compare numerical simulations of the proposed method to detailed finite element (FEM) simulations of the Stokes equations for assemblies of 8 to 200 spheres. A good agreement is found both in terms of forces exerted on the solid particles and effective permeability coefficients

Phase-field approach to polycrystalline solidification including heterogeneous and homogeneous nucleation

Advanced phase-field techniques have been applied to address various aspects of polycrystalline solidification including different modes of crystal nucleation. The height of the nucleation barrier has been determined by solving the appropriate Euler-Lagrange equations. The examples shown include the comparison of various models of homogeneous crystal nucleation with atomistic simulations for the single component hard-sphere fluid. Extending previous work for pure systems (Gránásy L, Pusztai T, Saylor D and Warren J A 2007 Phys. Rev. Lett. 98 art no 035703), heterogeneous nucleation in unary and binary systems is described via introducing boundary conditions that realize the desired contact angle. A quaternion representation of crystallographic orientation of the individual particles (outlined in Pusztai T, Bortel G and Gránásy L 2005 Europhys. Lett. 71 131) has been applied for modeling a broad variety of polycrystalline structures including crystal sheaves, spherulites and those built of crystals with dendritic, cubic, rhombododecahedral, truncated octahedral growth morphologies. Finally, we present illustrative results for dendritic polycrystalline solidification obtained using an atomistic phase-field model