arXiv subjects

Dieter Bothe

Publications and source records attributed to Dieter Bothe.

At least 73 records · Page 4Linked to original sources

arXiv2019

The fast-sorption--fast-surface-reaction limit of a heterogeneous catalysis model

Every mathematical model describing physical phenomena is an approximation to model reality, hence has its limitations. Depending on characteristic values of the variables in the model, different aspects of the model and, e.g., thermodynamic mechanisms have to be emphasised, or may be neglected in a reduced limit model. Within this paper, a heterogeneous catalysis system will be considered consisting of a bulk phase $Ω$ (chemical reactor) and an active surface $Σ= \partial Ω$ (catalytic surface), between which chemical substances are exchanged via adsorption (transport of mass from the bulk boundary layer adjacent to the surface, leading to surface-accumulation by a transformation into an adsorbed form) and desorption (vice versa). Quite typically, as is the purpose of catalysis, chemical reactions on the surface occur several orders of magnitude faster than, say, chemical reactions within the bulk, and sorption processes are often quite fast as well. Starting from the non-dimensional version, different limit models, especially for fast surface chemistry and fast sorption at the surface, are considered. For a particular model problem, questions of local-in-time existence of strong and classical solutions, positivity of solutions and blow-up criteria for global existence are addressed.

math.AP↗

arXiv2019

Wellposedness of the discontinuous ODE associated with two-phase flows

We consider the initial value problem \[ \dot x (t) = v(t,x(t)) \;\mbox{ for } t\in (a,b), \;\; x(t_0)=x_0 \] which determines the pathlines of a two-phase flow, i.e.\ $v=v(t,x)$ is a given velocity field of the type \[ v(t,x)= \begin{cases} v^+(t,x) &\text{ if } x \in Ω^+(t)\\ v^-(t,x) &\text{ if } x \in Ω^-(t) \end{cases} \] with $Ω^\pm (t)$ denoting the bulk phases of the two-phase fluid system under consideration. The bulk phases are separated by a moving and deforming interface $Σ(t)$. Since we allow for flows with phase change, these pathlines are allowed to cross or touch the interface. Imposing a kind of transversality condition at $Σ(t)$, which is intimately related to the mass balance in such systems, we show existence and uniqueness of absolutely continuous solutions of the above ODE in case the one-sided velocity fields $v^\pm:\overline{{\rm gr}(Ω^\pm)}\to \mathbb{R}^n$ are continuous in $(t,x)$ and locally Lipschitz continuous in $x$. Note that this is a necessary prerequisite for the existence of well-defined co-moving control volumes for two-phase flows, a basic concept for mathematical modeling of two-phase continua.

math.CA↗

arXiv2019

A Kinematic Evolution Equation for the Dynamic Contact Angle and some Consequences

We investigate the moving contact line problem for two-phase incompressible flows with a kinematic approach. The key idea is to derive an evolution equation for the contact angle in terms of the transporting velocity field. It turns out that the resulting equation has a simple structure and expresses the time derivative of the contact angle in terms of the velocity gradient at the solid wall. Together with the additionally imposed boundary conditions for the velocity, it yields a more specific form of the contact angle evolution. Thus, the kinematic evolution equation is a tool to analyze the evolution of the contact angle. Since the transporting velocity field is required only on the moving interface, the kinematic evolution equation also applies when the interface moves with its own velocity independent of the fluid velocity. We apply the developed tool to a class of moving contact line models which employ the Navier slip boundary condition. We derive an explicit form of the contact angle evolution for sufficiently regular solutions, showing that such solutions are unphysical. Within the simplest model, this rigorously shows that the contact angle can only relax to equilibrium if some kind of singularity is present at the contact line. Moreover, we analyze more general models including surface tension gradients at the contact line, slip at the fluid-fluid interface and mass transfer across the fluid-fluid interface.

physics.flu-dyn↗

arXiv2018

Computational analysis of single rising bubbles influenced by soluble surfactant

This paper presents novel insights about the influence of soluble surfactants on bubble flows obtained by Direct Numerical Simulation (DNS). Surfactants are amphiphilic compounds which accumulate at fluid interfaces and significantly modify the respective interfacial properties, influencing also the overall dynamics of the flow. With the aid of DNS local quantities like the surfactant distribution on the bubble surface can be accessed for a better understanding of the physical phenomena occurring close to the interface. The core part of the physical model consists in the description of the surfactant transport in the bulk and on the deformable interface. The solution procedure is based on an Arbitrary Lagrangian-Eulerian (ALE) Interface-Tracking method. The existing methodology was enhanced to describe a wider range of physical phenomena. A subgrid-scale (SGS) model is employed in the cases where a fully resolved DNS for the species transport is not feasible due to high mesh resolution requirements and, therefore, high computational costs. After an exhaustive validation of the latest numerical developments, the DNS of single rising bubbles in contaminated solutions is compared to experimental results. The full velocity transients of the rising bubbles, especially the contaminated ones, are correctly reproduced by the DNS. The simulation results are then studied to gain a better understanding of the local bubble dynamics under the effect of soluble surfactant. One of the main insights is that the quasi-steady state of the rise velocity is reached without ad- and desorption being necessarily in local equilibrium.

physics.flu-dyn↗

arXiv2018

Experimental and numerical investigation of reactive species transport around a small rising bubble

In this article, we present experimental and numerical techniques to investigate the transfer, transport, and reaction of a chemical species in the vicinity of rising bubbles. In the experiment, single oxygen bubbles of diameter d b = 0.55 . . . 0.85 mm are released into a measurement cell filled with tap water. The oxygen dissolves and reacts with sulfite to sulfate. Laser-induced fluorescence is used to visualize the oxygen concentration in the bubble wake from which the global mass transfer coefficient can be calculated. The ruthenium-based fluorescent dye seems to be surface active, such that the rise velocity is reduced by up to 50 % compared to the experiment without fluorescent dye and a recirculation zone forms in the bubble wake. To access the local mass transfer at the interface, we perform complementary numerical simulations. Since the fluorescence tracer is essential for the experimental method, the effect of surface contamination is also considered in the simulation. We employ several improvements in the experimental and numerical procedures which allow for a quantitative comparison (locally and globally). Rise velocity and mass transfer coefficient agree within a few percents between experiment, simulation and literature results. Because the fluorescence tracer is frequently used in mass transfer experiments, we discuss its potential surface activity.

physics.flu-dyn↗

arXiv2018

An Extended Volume of Fluid Method and its Application to Single Bubbles Rising in a Viscoelastic Liquid

An extended volume of fluid method is developed for two-phase direct numerical simulations of systems with one viscoelastic and one Newtonian phase. A complete set of governing equations is derived by conditional volume-averaging of the local instantaneous bulk equations and interface jump conditions. The homogeneous mixture model is applied for the closure of the volume-averaged equations. An additional interfacial stress term arises in this volume-averaged formulation which requires special treatment in the finite-volume discretization on a general unstructured mesh. A novel numerical scheme is proposed for the second-order accurate finite-volume discretization of the interface stress term. We demonstrate that this scheme allows for a consistent treatment of the interface stress and the surface tension force in the pressure equation of the segregated solution approach. Because of the high Weissenberg number problem, an appropriate stabilization approach is applied to the constitutive equation of the viscoelastic phase to increase the robustness of the method at higher fluid elasticity. Direct numerical simulations of the transient motion of a bubble rising in a quiescent viscoelastic fluid are performed for the purpose of experimental code validation. The well-known jump discontinuity in the terminal bubble rise velocity when the bubble volume exceeds a critical value is captured by the method. The formulation of the interfacial stress together with the novel scheme for its discretization is found crucial for the quantitatively correct prediction of the jump discontinuity in the terminal bubble rise velocity.

physics.flu-dyn↗

arXiv2018

Highly accurate numerical computation of implicitly defined volumes using the Laplace-Beltrami operator

This paper introduces a novel method for the efficient and accurate computation of the volume of a domain whose boundary is given by an orientable hypersurface which is implicitly given as the iso-contour of a sufficiently smooth level-set function. After spatial discretization, local approximation of the hypersurface and application of the Gaussian divergence theorem, the volume integrals are transformed to surface integrals. Application of the surface divergence theorem allows for a further reduction to line integrals which are advantageous for numerical quadrature. 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 domains, showing both high accuracy and thrid- to fourth-order convergence in space.

physics.flu-dyn↗

arXiv2017

Boundedness-Preserving Implicit Correction of Mesh-Induced Errors for VoF Based Heat and Mass Transfer

Spatial discretisation of geometrically complex computational domains often entails unstructured meshes of general topology for Computational Fluid Dynamics (CFD). Mesh skewness is then typically encountered causing severe deterioration of the formal order of accuracy of the discretisation, or boundedness of the solution, or both. Particularly methods inherently relying on the accurate and bounded transport of sharp fields suffer from all types of mesh-induced skewness errors, namely both non-orthogonality and non-conjunctionality errors. This work is devoted to a boundedness-preserving strategy to correct for skewness errors arising from discretisation of advection and diffusion terms within the context of interfacial heat and mass transfer based on the Volume-of-Fluid methodology. The implementation has been accomplished using a second-order finite volume method with support for unstructured meshes of general topology. We examine and advance suitable corrections for the finite volume discretisation of a consistent single-field model, where both accurate and bounded transport due to diffusion and advection is crucial. In order to ensure consistency of both the volume fraction and the species concentration transport, i.e. to avoid artificial heat or species transfer, corrections are studied for both cases. The cross interfacial jump and adjacent sharp gradients of species concentration render the correction for skewness-induced diffusion and advection errors additionally demanding and has not so far been addressed in the literature.

cs.CE↗

arXiv2017

A numerical stabilization framework for viscoelastic fluid flow using the finite volume method on general unstructured meshes

A robust finite volume method for viscoelastic flow analysis on general unstructured meshes is developed. It is built upon a general-purpose stabilization framework for high Weissenberg number flows. The numerical framework provides full combinatorial flexibility between different kinds of rheological models on the one hand, and effective stabilization methods on the other hand. A special emphasis is put on the velocity-stress-coupling on co-located computational grids. Using special face interpolation techniques, a semi-implicit stress interpolation correction is proposed to correct the cell-face interpolation of the stress in the divergence operator of the momentum balance. Investigating the entry-flow problem of the 4:1 contraction benchmark, we demonstrate that the numerical methods are robust over a wide range of Weissenberg numbers and significantly alleviate the high Weissenberg number problem. The accuracy of the results is evaluated in a detailed mesh convergence study.

physics.flu-dyn↗

arXiv2016

Global Strong Solutions for a Class of Heterogeneous Catalysis Models

We consider a mathematical model for heterogeneous catalysis in a finite three-dimensional pore of cylinder-like geometry, with the lateral walls acting as a catalytic surface. The system under consideration consists of a diffusion-advection system inside the bulk phase and a reaction-diffusion-sorption system modeling the processes on the catalytic wall and the exchange between bulk and surface. We assume Fickian diffusion with constant coefficients, sorption kinetics with linear growth bound and a network of chemical reactions which possesses a certain triangular structure. Our main result gives sufficient conditions for the existence of a unique global strong $L^2$-solution to this model, thereby extending by now classical results on reaction-diffusion systems to the more complicated case of heterogeneous catalysis.

math.AP↗

arXiv2016

Strong Well-Posedness for a Class of Dynamic Outflow Boundary Conditions for Incompressible Newtonian Flows

Based on energy considerations, we derive a class of dynamic outflow boundary conditions for the incompressible Navier-Stokes equations, containing the well-known convective boundary condition but incorporating also the stress at the outlet. As a key building block for the analysis of such problems, we consider the Stokes equations with such dynamic outflow boundary conditions in a halfspace and prove the existence of a strong solution in the appropriate Sobolev-Slobodeckij-setting with $L_p$ (in time and space) as the base space for the momentum balance. For non-vanishing stress contribution in the boundary condition, the problem is actually shown to have $L_p$-maximal regularity under the natural compatibility conditions. Aiming at an existence theory for problems in weakly singular domains, where different boundary conditions apply on different parts of the boundary such that these surfaces meet orthogonally, we also consider the prototype domain of a wedge with opening angle $\fracπ{2}$ and different combinations of boundary conditions: Navier-Slip with Dirichlet and Navier-Slip with the dynamic outflow boundary condition. Again, maximal regularity of the problem is obtained in the appropriate functional analytic setting and with the natural compatibility conditions.

math.AP↗

arXiv2016

Global wellposedness for a class of reaction-advection-anisotropic-diffusion systems

We prove existence and uniqueness of global solutions for a class of reaction-advection-anisotropic-diffusion systems whose reaction terms have a "triangular structure". We thus extend previous results to the case of time-space dependent anisotropic diffusions and with time-space dependent advection terms. The corresponding models are in particular relevant for transport processes inside porous media and in situations in which additional migration occurs. The proofs are based on optimal $L^p$-maximal regularity results for the general time-dependent linear operator dual to the one involved in the considered systems. As an application, we prove global well-posedness for a prototypical class of chemically reacting systems with mass-action kinetics, involving networks of reactions of the type $C_1+\ldots+C_{P-1} \rightleftharpoons C_{P} $. Finally, we analyze how a classical a priori $L^2$-estimate of the solutions, which holds with this kind of nonlinear reactive terms, extends to our general anisotropic-advection framework. It does extend with the same assumptions for isotropic diffusions and is replaced by an $L^{(N+1)/N}$-estimate in the general situation.

math.AP↗

arXiv2015

On the Interface Formation Model for Dynamic Triple Lines

This paper revisits the theory of Y. Shikhmurzaev on forming interfaces as a continuum thermodynamical model for dynamic triple lines. We start with the derivation of the balances for mass, momentum, energy and entropy in a three-phase fluid system with full interfacial physics, including a brief review of the relevant transport theorems on interfaces and triple lines. Employing the entropy principle in the form given in [Bothe & Dreyer, Acta Mechanica, doi:10.1007/s00707-014-1275-1] but extended to this more general case, we arrive at the entropy production and perform a linear closure, except for a nonlinear closure for the sorption processes. Specialized to the isothermal case, we obtain a thermodynamically consistent mathematical model for dynamic triple lines and show that the total available energy is a strict Lyapunov function for this system.

math.AP↗

arXiv2015

On the multi-physics of mass-transfer across fluid interfaces

Mass transfer of gaseous components from rising bubbles to the ambient liquid can be described based on continuum mechanical sharp-interface balances of mass, momentum and species mass. In this context, the standard model consists of the two-phase Navier-Stokes equations for incompressible fluids with constant surface tension, complemented by reaction-advection-diffusion equations for all constituents, employing Fick's law. This standard model is inconsistent with the continuity equation, the momentum balance and the second law of thermodynamics. The present paper reports on the details of these severe shortcomings and provides thermodynamically consistent model extensions which are required to capture various phenomena which occur due to the multi-physics of interfacial mass transfer. In particular, we provide a simple derivation of the interface Maxwell-Stefan equations which does not require a time scale separation, while the main contribution is to show how interface concentrations and interface chemical potentials mediate the influence on mass transfer of a transfer component exerted by the change in interface energy due to an adsorbing surfactant.

physics.flu-dyn↗

arXiv2014

Continuum thermodynamics of chemically reacting fluid mixtures

We consider viscous, heat conducting mixtures of molecularly miscible chemical species forming a fluid in which the constituents can undergo chemical reactions. Assuming a common temperature for all components, we derive a closed system of partial mass and partial momentum balances plus a mixture balance of internal energy. This is achieved by careful exploitation of the entropy principle and requires appropriate definitions of absolute temperature and chemical potentials, based on an adequate definition of thermal energy excluding diffusive contributions. The resulting interaction forces split into a thermo-mechanical and a chemical part, where the former turns out to be symmetric in case of binary interactions. For chemically reacting systems and as a new result, the chemical interaction force is a contribution being non-symmetric outside of chemical equilibrium. The theory also provides a rigorous derivation of the so-called generalized thermodynamic driving forces, avoiding the use of approximate solutions to the Boltzmann equations. Moreover, using an appropriately extended version of the entropy principle and introducing cross-effects already before closure as entropy invariant couplings between principal dissipative mechanisms, the Onsager symmetry relations become a strict consequence. With a classification of the factors in the binary products of the entropy production according to their parity--instead of the classical partition into so-called fluxes and driving forces--the apparent anti-symmetry of certain couplings is thereby also revealed. If the diffusion velocities are small compared to the speed of sound, the Maxwell-Stefan equations follow in the case without chemistry, thereby neglecting wave phenomena in the diffusive motion. This results in a reduced model with only mass being balanced individually. In the reactive case ...

physics.flu-dyn↗

arXiv2014

Thermodynamically consistent modeling for dissolution/growth of bubbles in an incompressible solvent

We derive mathematical models of the elementary process of dissolution/growth of bubbles in a liquid under pressure control. The modeling starts with a fully compressible version, both for the liquid and the gas phase so that the entropy principle can be easily evaluated. This yields a full PDE system for a compressible two-phase fluid with mass transfer of the gaseous species. Then the passage to an incompressible solvent in the liquid phase is discussed, where a carefully chosen equation of state for the liquid mixture pressure allows for a limit in which the solvent density is constant. We finally provide a simplification of the PDE system in case of a dilute solution.

physics.flu-dyn↗

arXiv2014

Global existence for a class of reaction-diffusion systems with mass action kinetics and concentration-dependent diffusivities

In this work we study the existence of classical solutions for a class of reaction-diffusion systems with quadratic growth naturally arising in mass action chemistry when studying networks of reactions of the type $A_i+A_j \rightleftharpoons A_k$ with Fickian diffusion, where the diffusion coefficients might depend on time, space and on all the concentrations $c_i$ of the chemical species. In the case of one single reaction, we prove global existence for space dimensions $N\leq 5$. In the more restrictive case of diffusion coefficients of the type $d_i(c_i)$, we use an $L^2$-approach to prove global existence for $N\leq 9$. In the general case of networks of such reactions we extend the previous method to get global solutions for general diffusivities if $N\leq 3$ and for diffusion of type $d_i(c_i)$ if $N\leq 5$. In the latter quasi-linear case of $d_i(c_i)$ and for space dimensions $N=2$ and $N=3$, global existence holds for more than quadratic reactions. We can actually allow for more general rate functions including fractional power terms, important in applications. We obtain global existence under appropriate growth restrictions with an explicit dependence on the space dimension $N$.

math.AP↗

arXiv2014

A graph-theoretical approach for the computation of connected iso-surfaces based on volumetric data

The existing combinatorial methods for iso-surface computation are efficient for pure visualization purposes, but it is known that the resulting iso-surfaces can have holes, and topological problems like missing or wrong connectivity can appear. To avoid such problems, we introduce a graph-theoretical method for the computation of iso-surfaces on cuboid meshes in $\mathbb{R}^3$. The method for the generation of iso-surfaces employs labeled cuboid graphs $G(V,E,\mathcal{F})$ such that $V$ is the set of vertices of a cuboid $C\subset\mathbb{R}^3$, $E$ is the set of edges of $C$ and $\mathcal{F}\,:\,V\rightarrow [0,1]$. The nodes of $G$ are weighted by the values of $\mathcal{F}$ which represents the volumetric information, e.g.\ from a Volume of Fluid method. Using a given iso-level $c\in (0,1)$, we first obtain all iso-points, i.e.\ points where the value $c$ is attained by the edge-interpolated $\mathcal{F}$-field. The iso-surface is then built from iso-elements which are composed of triangles and are such that their polygonal boundary has only iso-points as vertices. All vertices lie on the faces of a single mesh cell. We give a proof that the generated iso-surface is connected up to the boundary of the domain and it can be decomposed into different oriented components. Two different components may have discrete points or line segments in common. The graph-theoretical method for the computation of iso-surfaces developed in this paper enables to recover local information of the iso-surface that can be used e.g.\ to compute discrete mean curvature and to solve surface PDEs. Concerning the computational effort, the resulting algorithm is as efficient as existing combinatorial methods.

cs.CG↗