arXiv subjects

Dieter Bothe

Publications and source records attributed to Dieter Bothe.

At least 55 records · Page 3Linked to original sources

arXiv2022

Sharp-Interface Continuum Thermodynamics of multicomponent fluid systems with interfacial mass

We revisit the sharp-interface continuum thermodynamics of two-phase multicomponent fluid systems with interfacial mass. Since the published work is not fully consistent, we provide a rigorous derivation of the local balance equations and the entropy production rates, including all relevant steps and mathematical tools. Special emphasis is put on an axiomatic form of the entropy principle which, at the same time, allows for an efficient closure process. The latter builds on an appropriate representation of the entropy production rates, which is based on structural information being obtained from a more refined model which includes partial momenta and is given in an appendix. The closure relations obtained for the one-sided bulk-interface species transfer rates are further investigated, which leads to a novel model for mass transfer at fluid interfaces, influenced by the presence of adsorbed surface active agents. We finally compare our results in detail with the existing literature on continuum thermodynamics of two-phase multicomponent fluid systems with interfacial mass.

physics.flu-dyn↗

arXiv2022

Computing volume fractions and signed distances from triangulated surfaces immersed in unstructured meshes

Available algorithms for the initialization of volume fractions typically utilize exact functions to model fluid interfaces, or they rely on computationally costly intersections between volume meshes. Here, a new algorithm is proposed that computes signed distances and volume fractions on unstructured meshes from arbitrarily shaped surfaces, e.g. originating from experimental data. The proposed algorithm calculates signed distances geometrically near the fluid interface, approximated as a triangle surface mesh, and propagates the inside/outside information by an approximate solution of a Laplace equation. Volume fractions are computed based on signed distances, using either geometrical intersections between cells of the unstructured mesh and a sub-set of the surface mesh that represents the interface, or using a polynomial approximation and adaptive mesh refinement. Although primarily developed for multiphase flow simulations, the proposed algorithm can potentially be used for other problems that require a phase-indicator: inside/outside information with respect to an arbitrarily shaped surface on arbitrarily unstructured meshes.

physics.comp-ph↗

arXiv2022

On the molecular mechanism behind the bubble rise velocity jump discontinuity in viscoelastic liquids

Bubbles rising in viscoelastic liquids may exhibit a jump discontinuity of the rise velocity as a critical bubble volume is exceeded. The phenomenon has been extensively investigated in the literature, both by means of experiments as well as via numerical simulations. The occurrence of the velocity jump has been associated with a change of the bubble shape under the formation of a pointed tip at the rear end and to the appearance of a so-called negative wake with the liquid velocity behind the bubble, pointing in the opposite direction to that in viscous Newtonian fluids. We revisit this topic, starting with a review of the state of knowledge on the interrelations between the mentioned characteristic features. In search for a convincing explanation of the jump phenomenon, we performed detailed numerical simulations of the transient rise of single bubbles in 3D, allowing for a local polymer molecular conformation tensor analysis. The latter shows that polymer molecules traveling along the upper bubble hemisphere are stretched in the circumferential direction, due to the flow kinematics. Then, depending on the relaxation time scale of the polymer, the stored elastic energy is either unloaded essentially above or below the bubble's equator. In the former case, this slows down the bubble, while the bubble gets accelerated otherwise. In this latter case, the relative velocity of the polymer molecules against the bubble is increased, giving rise to a self-amplification of the effect and thus causing the bubble rise velocity to jump to a higher level. Detailed experimental velocity measurements in the liquid field around the bubble confirmed the conclusion that the ratio of the time scale of the Lagrangian transport of polymer molecules along the bubble contour to the relaxation time scale of the polymer molecules determines the sub- or supercritical state of the bubble motion.

physics.flu-dyn↗

arXiv2021

Second-order accurate normal reconstruction from volume fractions on unstructured meshes with arbitrary polyhedral cells

This paper introduces a novel method for the efficient second-order accurate computation of normal fields from volume fractions on unstructured polyhedral meshes. Locally, i.e. in each mesh cell, an averaged normal is reconstructed by fitting a plane in a least squares sense to the volume fraction data of neighboring cells while implicitly accounting for volume conservation in the cell at hand. The resulting minimization problem is solved approximately by employing a Newton-type method. Moreover, applying the Reynolds transport theorem allows to assess the regularity of the derivatives. Since the divergence theorem implies that the volume fraction can be cast as a sum of face-based quantities, our method considerably simplifies the numerical procedure for applications in three spatial dimensions while demonstrating an inherent ability to robustly deal with unstructured meshes. We discuss the theoretical foundations, regularity and appropriate error measures, along with the details of the numerical algorithm. Finally, numerical results for convex and non-convex hypersurfaces embedded in cuboidal and tetrahedral meshes are presented, where we obtain second-order convergence for the normal alignment and symmetric volume difference. Moreover, the findings are substantiated by completely new deep insights into the minimization procedure.

math.NA↗

arXiv2021

Third-order accurate initialization of VOF volume fractions on unstructured meshes with arbitrary polyhedral cells

This paper introduces a novel method for the efficient and accurate computation of volume fractions on unstructured polyhedral meshes, where the phase boundary is an orientable hypersurface, implicitly given as the iso-contour of a sufficiently smooth level-set function. Locally, i.e. in each mesh cell, we compute a principal coordinate system in which the hypersurface can be approximated as the graph of an osculating paraboloid. A recursive application of the \textsc{Gaussian} divergence theorem then allows to analytically transform the volume integrals to curve integrals associated to the polyhedron faces, which can be easily approximated numerically by means of standard \textsc{Gauss-Legendre} quadrature. This face-based formulation enables the applicability to unstructured meshes and considerably simplifies the numerical procedure for applications in three spatial dimensions. We discuss the theoretical foundations and provide details of the numerical algorithm. Finally, we present numerical results for convex and non-convex hypersurfaces embedded in cuboidal and tetrahedral meshes, showing both high accuracy and third- to fourth-order convergence with spatial resolution.

math.NA↗

arXiv2021

Breakup Dynamics of Capillary Bridges on Hydrophobic Stripes

The breakup dynamics of a capillary bridge on a hydrophobic stripe between two hydrophilic stripes is studied experimentally and numerically using direct numerical simulations. The capillary bridge is formed from an evaporating water droplet wetting three neighboring stripes of a chemically patterned surface. By considering the breakup process in a phase space representation, the breakup dynamics can be evaluated without the uncertainty in determining the precise breakup time. The simulations are based on the Volume-of-Fluid (VOF) method implemented in Free Surface 3D (FS3D). In order to construct physically realistic initial data for the VOF simulation, Surface Evolver is employed to calculate an initial configuration consistent with experiments. Numerical instabilities at the contact line are reduced by a novel discretization of the Navier-slip boundary condition on staggered grids. The breakup of the capillary bridge cannot be characterized by a unique scaling relationship. Instead, at different stages of the breakup process different scaling exponents apply, and the structure of the bridge undergoes a qualitative change. In the final stage of breakup, the capillary bridge forms a liquid thread that breaks up consistently with the Rayleigh-Plateau instability.

physics.flu-dyn↗

arXiv2021

Multicomponent incompressible fluids -- An asymptotic study

This paper investigates the asymptotic behavior of the Helmholtz free energy of mixtures at small compressibility. We start from a general representation for the local free energy that is valid in stable subregions of the phase diagram. On the basis of this representation we classify the admissible data to construct a thermodynamically consistent constitutive model. We then analyze the incompressible limit, where the molar volume becomes independent of pressure. Here we are confronted with two problems: (i) Our study shows that the physical system at hand cannot remain incompressible for arbitrary large deviations from a reference pressure unless its volume is linear in the composition. (ii) As a consequence of the second law of thermodynamics, the incompressible limit implies that the molar volume becomes independent of temperature as well. Most applications, however, reveal the non-appropriateness of this property. According to our mathematical treatment, the free energy as a function of temperature and partial masses tends to a limit in the sense of epi- or Gamma-convergence. In the context of the first problem, we study the mixing of two fluids to compare the linearity with experimental observations. The second problem will be treated by considering the asymptotic behavior of both a general inequality relating thermal expansion and compressibility and a PDE-system relying on the equations of balance for partial masses, momentum and the internal energy.

math-ph↗

arXiv2021

Face-based Volume-of-Fluid interface positioning in arbitrary polyhedra

We introduce a fast and robust algorithm for finding a plane $Γ$ with given normal $\vec{n}_Γ$, which truncates an arbitrary polyhedron $\mathcal{P}$ such that the remaining sub-polyhedron admits a given volume $α|\mathcal{P}|$. In the literature, this is commonly referred to as Volume-of-Fluid (VoF) interface positioning problem. The novelty of our work is twofold: firstly, by recursive application of the Gaussian divergence theorem, the volume of a truncated polyhedron can be computed at high efficiency, based on summation over quantities associated to the faces of the polyhedron. One obtains a very convenient piecewise parametrization (within so-called brackets) in terms of the signed distance s to the plane $Γ$. As an implication, one can restrain from the costly necessity to establish topological connectivity, rendering the present approach most suitable for the application to unstructured computational meshes. Secondly, in the vicinity of the truncation position s, the volume can be expressed exactly, i.e. in terms of a cubic polynomial of the normal distance to the PLIC plane. The local knowledge of derivatives enables to construct a root-finding algorithm that pairs bracketing and higher-order approximation. The performance is assessed by conducting an extensive set of numerical experiments, considering convex and non-convex polyhedra of genus (i.e., number of holes) zero and one in combination with carefully selected volume fractions $α$ (including $α\approx0$ and $α\approx1$) and normal orientations $\vec{n}_Γ$. For all configurations we obtain a significant reduction of the number of (computationally costly) truncations required for the positioning: on average, our algorithm requires between one and two polyhedron truncations to find the position of the plane $Γ$, outperforming existing methods.

cs.CG↗

arXiv2020

Numerical simulation of non-isothermal viscoelastic flows at high Weissenberg numbers using a finite volume method on general unstructured meshes

In this numerical study, an original approach to simulate non-isothermal viscoelastic fluid flows at high Weissenberg numbers is presented. Stable computations over a wide range of Weissenberg numbers are assured by using the root conformation approach in a finite volume framework on general unstructured meshes. The numerical stabilization framework is extended to consider thermo-rheological properties in Oldroyd-B type viscoelastic fluids. The temperature dependence of the viscoelastic fluid is modeled with the time-temperature superposition principle. Both Arrhenius and WLF shift factors can be chosen, depending on the flow characteristics. The internal energy balance takes into account both energy and entropy elasticity. Partitioning is achieved by a constant split factor. An analytical solution of the balance equations in planar channel flow is derived to verify the results of the main field variables and to estimate the numerical error. The more complex entry flow of a polyisobutylene-based polymer solution in an axisymmetric 4:1 contraction is studied and compared to experimental data from the literature. We demonstrate the stability of the method in the experimentally relevant range of high Weissenberg numbers. The results at different imposed wall temperatures, as well as Weissenberg numbers, are found to be in good agreement with experimental data. Furthermore, the division between energy and entropy elasticity is investigated in detail with regard to the experimental setup.

physics.flu-dyn↗

arXiv2020

On the structure of continuum thermodynamical diffusion fluxes -- A novel closure scheme and its relation to the Maxwell-Stefan and the Fick-Onsager approach

This paper revisits the modeling of multicomponent diffusion within the framework of thermodynamics of irreversible processes. We briefly review the two well-known main approaches, leading to the generalized Fick-Onsager multicomponent diffusion fluxes or to the generalized Maxwell-Stefan equations. The latter approach has the advantage that the resulting fluxes are consistent with non-negativity of the partial mass densities for non-singular and non-degenerate Maxwell-Stefan diffusivities. On the other hand, this approach requires computationally expensive matrix inversions since the fluxes are only implicitly given. We propose and discuss a novel and more direct closure which avoids the inversion of the Maxwell-Stefan equations. It is shown that all three closures are actually equivalent under the natural requirement of positivity for the concentrations, thus revealing the general structure of continuum thermodynamical diffusion fluxes. As a special case, the new closure also gives rise to a core-diagonal diffusion model in which only those cross-effects are present that are necessary to guarantee consistency with total mass conservation, plus a compositional dependence of the diffusivity. This core-diagonal closure turns out to provide a rigorous fundament for recent extensions of the Darken equation from binary mixtures to the general multicomponent case. As an outcome of our investigation, we also address different questions related to the sign of multicomponent thermodynamic or Fickian diffusion coefficients. We show rigorously that in general the second law requires positivity properties for tensors and operators rather than for scalar diffusivities.

math-ph↗

arXiv2020

Boundary conditions for dynamic wetting -- A mathematical analysis

The moving contact line paradox discussed in the famous paper by Huh and Scriven has lead to an extensive scientific discussion about singularities in continuum mechanical models of dynamic wetting in the framework of the two-phase Navier-Stokes equations. Since the no-slip condition introduces a non-integrable and therefore unphysical singularity into the model, various models to relax the singularity have been proposed. Many of the relaxation mechanisms still retain a weak (integrable) singularity, while other approaches look for completely regular solutions with finite curvature and pressure at the moving contact line. In particular, the model introduced recently in (Lukyanov, Pryer, Langmuir 2017) aims for regular solutions through modified boundary conditions. The present work applies the mathematical tool of compatibility analysis to continuum models of dynamic wetting. The basic idea is that the boundary conditions have to be compatible at the contact line in order to allow for regular solutions. Remarkably, the method allows to compute explicit expressions for the pressure and the curvature locally at the moving contact line for regular solutions to the model of Lukyanov and Pryer. It is found that solutions may still be singular for the latter model.

physics.flu-dyn↗

arXiv2020

Unstructured un-split geometrical Volume-of-Fluid methods -- A review

Geometrical Volume-of-Fluid (VoF) methods mainly support structured meshes, and only a small number of contributions in the scientific literature report results with unstructured meshes and three spatial dimensions. Unstructured meshes are traditionally used for handling geometrically complex solution domains that are prevalent when simulating problems of industrial relevance. However, three-dimensional geometrical operations are significantly more complex than their two-dimensional counterparts, which is confirmed by the ratio of publications with three-dimensional results on unstructured meshes to publications with two-dimensional results or support for structured meshes. Additionally, unstructured meshes present challenges in serial and parallel computational efficiency, accuracy, implementation complexity, and robustness. Ongoing research is still very active, focusing on different issues: interface positioning in general polyhedra, estimation of interface normal vectors, advection accuracy, and parallel and serial computational efficiency. This survey tries to give a complete and critical overview of classical, as well as contemporary geometrical VOF methods with concise explanations of the underlying ideas and sub-algorithms, focusing primarily on unstructured meshes and three dimensional calculations. Reviewed methods are listed in historical order and compared in terms of accuracy and computational efficiency.

physics.comp-ph↗

arXiv2020

Analysis of some heterogeneous catalysis models with fast sorption and fast surface chemistry

We investigate limit models resulting from a dimensional analysis of quite general heterogeneous catalysis models with fast sorption (i.e.\ exchange of mass between the bulk phase and the catalytic surface of a reactor) and fast surface chemistry for a prototypical chemical reactor. For the resulting reaction-diffusion systems with linear boundary conditions on the normal mass fluxes, but at the same time nonlinear boundary conditions on the concentrations itself, we provide analytic properties such as local-in time well-posedness, positivity and global existence of strong solutions in the class $\mathrm{W}^{(1,2)}_p(J \times Ω; \mathbb{R}^N)$, and of classical Hölder solutions in the class $\mathrm{C}^{(1+α, 2 + 2α)}(\overline J \times \overlineΩ)$. Exploiting that the model is based on thermodynamic principles, we further show a priori bounds related to mass conservation and the entropy principle.

math.AP↗

arXiv2020

Well-posedness analysis of multicomponent incompressible flow models

In this paper, we extend our study of mass transport in multicomponent isothermal fluids to the incompressible case. For a mixture, incompressibility is defined as the independence of average volume on pressure, and a weighted sum of the partial mass densities stays constant. In this type of models, the velocity field in the Navier-Stokes equations is not solenoidal and, due to different specific volumes of the species, the pressure remains connected to the densities by algebraic formula. By means of a change of variables in the transport problem, we equivalently reformulate the PDE system as to eliminate positivity and incompressibility constraints affecting the density, and prove two type of results: the local-in-time well-posedness in classes of strong solutions, and the global-in-time existence of solutions for initial data sufficiently close to a smooth equilibrium solution.

math.AP↗

arXiv2020

A geometry-based model for spreading drops applied to drops on a silicon wafer and a swellable polymer brush film

We investigate the dynamics of spreading in a regime where the shape of the drop is close to a spherical cap. The latter simplification is applicable in the late (viscous) stage of spreading for highly viscous drops with a diameter below the capillary length. Moreover, it applies to the spreading of a drop on a swellable polymer brush, where the complex interaction with the substrate leads to a very slow spreading dynamics. The spherical cap geometry allows to derive a closed ordinary differential equation (ODE) for the spreading if the capillary number is a function of the contact angle as it is the case for empirical contact angle models. The latter approach has been introduced by de Gennes (Reviews of Modern Physics, 1985) for small contact angles. In the present work, we generalize the method to arbitrary contact angles. The method is applied to experimental data of spreading water-glycerol drops on a silicon wafer and spreading water drops on a PNIPAm coated silicon wafer. It is found that the ODE-model is able to describe the spreading kinetics in the case of partial wetting. Moreover, the model can predict the spreading dynamics of spherical cap-shaped droplets if the relationship between the contact angle and the capillary number is universal.

physics.flu-dyn↗

arXiv2020

Contact line advection using the geometrical Volume-of-Fluid method

We consider the interface advection problem by a prescribed velocity field in the special case when the interface intersects the domain boundary, i.e. in the presence of a contact line. This problem emerges from the discretization of continuum models for dynamic wetting. The kinematic evolution equation for the dynamic contact angle (Fricke et al., 2019) expresses the fundamental relationship between the rate of change of the contact angle and the structure of the transporting velocity field. The goal of the present work is to develop an interface advection method that is consistent with the fundamental kinematics and transports the contact angle correctly with respect to a prescribed velocity field. In order to verify the advection method, the kinematic evolution equation is solved numerically and analytically (for special cases). We employ the geometrical Volume-of-Fluid (VOF) method on a structured Cartesian grid to solve the hyperbolic transport equation for the interface in two spatial dimensions. We introduce generalizations of the Youngs and ELVIRA methods to reconstruct the interface close to the domain boundary. Both methods deliver first-order convergent results for the motion of the contact line. However, the Boundary Youngs method shows strong oscillations in the numerical contact angle that do not converge with mesh refinement. In contrast to that, the Boundary ELVIRA method provides linear convergence of the numerical contact angle transport.

math.NA↗

arXiv2020

SAAMPLE: A Segregated Accuracy-driven Algorithm for Multiphase Pressure-Linked Equations

Existing hybrid Level Set / Front Tracking methods have been developed for structured meshes and successfully used for efficient and accurate simulations of complex multiphase flows. This contribution extends the capability of hybrid Level Set / Front Tracking methods towards handling surface tension driven multiphase flows using unstructured meshes. Unstructured meshes are traditionally used in Computational Fluid Dynamics to handle geometrically complex problems. In order to simulate surface-tension driven multiphase flows on unstructured meshes, a new SAAMPLE Segregated Accuracy-driven Algorithm for Multiphase Pressure-Linked Equations is proposed, that increases the robustness of the unstructured Level Set / Front Tracking (LENT) method. The LENT method is implemented in the Open- FOAM open source code for Computational Fluid Dynamics.

physics.comp-ph↗

arXiv2020

Mass transport in multicomponent compressible fluids: Local and global well-posedness in classes of strong solutions for general class-one models

We consider a system of partial differential equations describing mass transport in a multicomponent isothermal compressible fluid. The diffusion fluxes obey the Fick-Onsager or Maxwell-Stefan closure approach. Mechanical forces result into one single convective mixture velocity, the barycentric one, which obeys the Navier-Stokes equations. The thermodynamic pressure is defined by the Gibbs-Duhem equation. Chemical potentials and pressure are derived from a thermodynamic potential, the Helmholtz free energy, with a bulk density allowed to be a general convex function of the mass densities of the constituents. The resulting PDEs are of mixed parabolic--hyperbolic type. We prove two theoretical results concerning the well-posedness of the model in classes of strong solutions: 1. The solution always exists and is unique for short--times and 2. If the initial data are sufficiently near to an equilibrium solution, the well-posedness is valid on arbitrary large, but finite time intervals. Both results rely on a contraction principle valid for systems of mixed type that behave like the compressible Navier-Stokes equations. The linearised parabolic part of the operator possesses the self map property with respect to some closed ball in the state space, while being contractive in a lower order norm only. In this paper, we implement these ideas by means of precise a priori estimates in spaces of exact regularity.

math.AP↗