This work presents global random walk approximations of solutions to one-dimensional Stefan-type moving-boundary problems. We are particularly interested in the case when the moving boundary is driven by an explicit representation of its speed. This situation is usually referred to in the literature as moving-boundary problem with kinetic condition. As a direct application, we propose a numerical scheme to forecast the penetration of small diffusants into a rubber-based material. To check the quality of our results, we compare the numerical results obtained by global random walks either using the analytical solution to selected benchmark cases or relying on finite element approximations with a priori known convergence rates. It turns out that the global random walk concept can be used to produce good quality approximations of the weak solutions to the target class of problems. 

We investigate a two-scale system featuring an upscaled parabolic dispersion–reaction equation intimately linkedto a family of elliptic cell problems. The system is strongly coupled through a dispersion tensor, which depends on thesolutions to the cell problems, and via the cell problems themselves, where the solution of the parabolic problem interactsnonlinearly with the drift term. This particular mathematical structure is motivated by a rigorously derived upscaledreaction–diffusion–convection model that describes the evolution of a population of interacting particles pushed by a largedrift through an array of periodically placed obstacles (i.e., through a regular porous medium). We prove the existence anduniqueness of weak solutions to our system by means of an iterative scheme, where particular care is needed to ensure theuniform positivity of the dispersion tensor. Additionally, we use finite element-based approximations for the same iterationscheme to perform multiple simulation studies. Finally, we highlight how the choice of micro-geometry (building the regularporous medium) and of the nonlinear drift coupling affects the macroscopic dispersion of particles. 

Understanding the transport of diffusants into rubber plays an important role in forecasting the material's durability. In this regard, we study different models, conduct numerical analysis, and present simulation results that predict the evolution of the penetration front of diffusants.

We start with a moving-boundary approach to model this phenomenon, employing a numerical scheme to approximate the diffusant profile and the position of the moving boundary capturing the penetration front. Our numerical scheme utilizes the Galerkin finite element method for space discretization and the backward Euler method for time discretization. We analyze both semi-discrete and fully discrete approximations of the weak solution to the model equations, proving error estimates and demonstrating good agreement between numerical and theoretical convergence rates. Numerically approximated penetration front of the diffusant recovers well the experimental data.  

As an alternative approach to finite element approximation, we introduce a random walk algorithm that employs a finite number of particles to approximate both the diffusant profile and the location of the penetration front. The transport of diffusants is due to unbiased randomness, while the evolution of the penetration front is based on biased randomness. Simulation results obtained via the random walk approach are comparable with the one based on the finite element method.

In a multi-dimensional scenario, we consider a strongly coupled elliptic-parabolic two-scale system with nonlinear dispersion that describes particle transport in porous media. We construct two numerical schemes approximating the weak solution to the two-scale model equations. We present simulation results obtained with both schemes and compare them based on computational time and approximation errors in suitable norms. By introducing a precomputing strategy, the computational time for both schemes is significantly improved.

Understanding the transport of diffusants into rubber plays an important role in forecasting the material's durability. In this regard, we study different models, conduct numerical analysis, and present simulation results that predict the evolution of diffusant penetration fronts. We employ a moving-boundary approach to model this phenomenon, utilizing a numerical scheme based on the Galerkin finite element method combined with the backward time discretization, to approximate the diffusant profile and the position of the penetration front. Both semi-discrete and fully discrete approximations are analyzed, demonstrating good agreement between numerical and theoretical convergence rates. Numerically approximated diffusants penetration front recovers well the experimental data. We introduce a random walk algorithm as an alternative tool to the finite element method, showing comparable results to the finite element approximation. In a multi-dimensional scenario, we consider a strongly coupled elliptic-parabolic two-scale system with nonlinear dispersion, describing the particle transport in a porous medium. We present two numerical schemes and compare them based on computational time and approximation errors. A precomputing strategy significantly improves computational efficiency.

We present a fully discrete scheme for the numerical approximation of a moving-boundary problem describing diffusants penetration into rubber. Our scheme utilizes the Galerkin finite element method for the space discretization combined with the backward Euler method for the time discretization. Besides dealing with the existence and uniqueness of solution to the fully discrete problem, we assume sufficient regularity for the solution to the target moving boundary problem and derive a a priori error estimates for the mass concentration of the diffusants, and respectively, for the position of the moving boundary. Our numerical results illustrate the obtained theoretical order of convergence in physical parameter regimes.

For certain materials science scenarios arising in rubber technology, one-dimensional moving boundary problems with kinetic boundary conditions are capable of unveiling the large-time behavior of the diffusants penetration front, giving a direct estimate on the service life of the material. Driven by our interest in estimating how a finite number of diffusant molecules penetrate through a dense rubber, we propose a random walk algorithm to approximate numerically both the concentration profile and the location of the sharp penetration front. The proposed scheme decouples the target evolution system in two steps: (i) the ordinary differential equation corresponding to the evaluation of the speed of the moving boundary is solved via an explicit Euler method, and (ii) the associated diffusion problem is solved by a random walk method. To verify the correctness of our random walk algorithm we compare the resulting approximations to computational results based on a suitable finite element approach with a controlled convergence rate. Our numerical results recover well penetration depth measurements of a controlled experiment designed specifically for this setting.

We consider a moving boundary problem with kinetic condition that describes the diffusion of solvent into rubber and study semi-discrete finite element approximations of the corresponding weak solutions. We report on both a priori and a posteriori error estimates for the mass concentration of the diffusants, and respectively, for the a priori unknown position of the moving boundary. Our working techniques include integral and energy-based estimates for a nonlinear parabolic problem posed in a transformed fixed domain combined with a suitable use of the interpolation-trace inequality to handle the interface terms. Numerical illustrations of our FEM approximations are within the experimental range and show good agreement with our theoretical investigation. This work is a preliminary investigation necessary before extending the current moving boundary modeling to account explicitly for the mechanics of hyperelastic rods to capture a directional swelling of the underlying elastomer.

To model the penetration of diffusants into dense and foamed rubbers a moving -boundary scenario is proposed. After a brief discussion of scaling arguments, we present a finite element approximation of the moving boundary problem. To overcome numerical difficulties due to the a priori unknown motion of the diffusants penetration front, we transform the governing model equations from the physical domain with moving unknown boundary to a fixed fictitious domain. We then solve the transformed equations by the finite element method and explore the robustness of our approximations with respect to relevant model parameters. Finally, we discuss numerical estimations of the expected large -time behavior of the material.