Hybrid Lattice Boltzmann/Finite Difference simulations of viscoelastic multicomponent flows in confined geometries

We propose numerical simulations of viscoelastic fluids based on a hybrid algorithm combining Lattice-Boltzmann models (LBM) and Finite Differences (FD) schemes, the former used to model the macroscopic hydrodynamic equations, and the latter used to model the polymer dynamics. The kinetics of the polymers is introduced using constitutive equations for viscoelastic fluids with finitely extensible non-linear elastic dumbbells with Peterlin's closure (FENE-P). The numerical model is first benchmarked by characterizing the rheological behaviour of dilute homogeneous solutions in various configurations, including steady shear, elongational flows, transient shear and oscillatory flows. As an upgrade of complexity, we study the model in presence of non-ideal multicomponent interfaces, where immiscibility is introduced in the LBM description using the "Shan-Chen" model. The problem of a confined viscoelastic (Newtonian) droplet in a Newtonian (viscoelastic) matrix under simple shear is investigated and numerical results are compared with the predictions of various theoretical models. The proposed numerical simulations explore problems where the capabilities of LBM were never quantified before.Comment: 32 Pages, 11 Figure

Recent advances in the simulation of particle-laden flows

A substantial number of algorithms exists for the simulation of moving particles suspended in fluids. However, finding the best method to address a particular physical problem is often highly non-trivial and depends on the properties of the particles and the involved fluid(s) together. In this report we provide a short overview on a number of existing simulation methods and provide two state of the art examples in more detail. In both cases, the particles are described using a Discrete Element Method (DEM). The DEM solver is usually coupled to a fluid-solver, which can be classified as grid-based or mesh-free (one example for each is given). Fluid solvers feature different resolutions relative to the particle size and separation. First, a multicomponent lattice Boltzmann algorithm (mesh-based and with rather fine resolution) is presented to study the behavior of particle stabilized fluid interfaces and second, a Smoothed Particle Hydrodynamics implementation (mesh-free, meso-scale resolution, similar to the particle size) is introduced to highlight a new player in the field, which is expected to be particularly suited for flows including free surfaces.Comment: 16 pages, 4 figure

Phase separation processes in polymer solutions in relation to membrane formation

This review covers new experimental and theoretical physical research related to the formation of polymeric membranes by phase separation of a polymer solution, and to the morphology of these membranes. Two main phase separation processes for polymeric membrane formation are discussed: thermally induced phase separation and immersion precipitation. Special attention is paid to phase transitions like liquid-liquid demixing, crystallization, gelation, and vitrification, and their relation to membrane morphology. In addition, the mass transfer processes involved in immersion precipitation, and their influence on membrane morphology are discussed

Electrokinetic Lattice Boltzmann solver coupled to Molecular Dynamics: application to polymer translocation

We develop a theoretical and computational approach to deal with systems that involve a disparate range of spatio-temporal scales, such as those comprised of colloidal particles or polymers moving in a fluidic molecular environment. Our approach is based on a multiscale modeling that combines the slow dynamics of the large particles with the fast dynamics of the solvent into a unique framework. The former is numerically solved via Molecular Dynamics and the latter via a multi-component Lattice Boltzmann. The two techniques are coupled together to allow for a seamless exchange of information between the descriptions. Being based on a kinetic multi-component description of the fluid species, the scheme is flexible in modeling charge flow within complex geometries and ranging from large to vanishing salt concentration. The details of the scheme are presented and the method is applied to the problem of translocation of a charged polymer through a nanopores. In the end, we discuss the advantages and complexities of the approach

Three-dimensional lattice-Boltzmann simulations of critical spinodal decomposition in binary immiscible fluids

We use a modified Shan-Chen, noiseless lattice-BGK model for binary immiscible, incompressible, athermal fluids in three dimensions to simulate the coarsening of domains following a deep quench below the spinodal point from a symmetric and homogeneous mixture into a two-phase configuration. We find the average domain size growing with time as $t^\gamma$, where $\gamma$ increases in the range $0.545 < \gamma < 0.717$, consistent with a crossover between diffusive $t^{1/3}$ and hydrodynamic viscous, $t^{1.0}$, behaviour. We find good collapse onto a single scaling function, yet the domain growth exponents differ from others' works' for similar values of the unique characteristic length and time that can be constructed out of the fluid's parameters. This rebuts claims of universality for the dynamical scaling hypothesis. At early times, we also find a crossover from $q^2$ to $q^4$ in the scaled structure function, which disappears when the dynamical scaling reasonably improves at later times. This excludes noise as the cause for a $q^2$ behaviour, as proposed by others. We also observe exponential temporal growth of the structure function during the initial stages of the dynamics and for wavenumbers less than a threshold value.Comment: 45 pages, 18 figures. Accepted for publication in Physical Review

Kinetics and thermodynamics of thermally reversible polymers:Based on the furan-maleimide DA reaction

The diene-dienophile pair furan-maleimide is a popular choice in the design of thermally reversible or self-healing polymers based on the Diels-Alder (DA) reaction. This thesis contributes fundamental insights that can be used to tailor polymer properties for specific applications and examines how to cross-link reactants in the solvent efficiently. Novel methods are introduced to analyze the kinetics and mechanisms of reversible reactions by combining Differential Scanning Calorimetry (DSC) measurements and a series of models for cross-linked furanic polyketones with bis-maleimides. Furthermore, the limitations of atomistic simulations of such systems are examined systematically to propose ways in which the DA reaction can be captured accurately, allowing for the tailoring of reversible polymer properties. Finally, a new method is presented that can be used to calculate phase diagrams of organic and polymeric liquid mixtures via the UNIQUAC model implemented in the CALPHAD method, which is crucial to study the solubility of reactants in the solvent

Deformation and break-up of viscoelastic droplets in confined shear flow

The deformation and break-up of Newtonian/viscoelastic droplets are studied in confined shear flow. Our numerical approach is based on a combination of Lattice-Boltzmann models (LBM) and finite difference schemes, the former used to model two immiscible fluids with variable viscous ratio, and the latter used to model the polymer dynamics. The kinetics of the polymers is introduced using constitutive equations for viscoelastic fluids with finitely extensible non-linear elastic dumbbells with Peterlin's closure (FENE-P). We quantify the droplet response by changing the polymer relaxation time $\tau_P$, the maximum extensibility $L$ of the polymers, and the degree of confinement, i.e. the ratio of the droplet diameter to gap spacing. In unconfined shear flow, the effects of droplet viscoelasticity on the critical Capillary number \mbox{Ca}_{\mbox{\tiny{cr}}} for break-up are moderate in all cases studied. However, in confined conditions a different behaviour is observed: the critical Capillary number of a viscoelastic droplet increases or decreases, depending on the maximum elongation of the polymers, the latter affecting the extensional viscosity of the polymeric solution. Force balance is monitored in the numerical simulations to validate the physical picture.Comment: 34 Pages, 13 Figures. This Work applies the Numerical Methodology described in arXiv:1406.2686 to the Problem of Droplet Break-up in confined microchannel