2022, Giri, Amal K., Malgaretti, Paolo, Peschka, Dirk, Sega, Marcello

By removing the smearing effect of capillary waves in molecular dynamics simulations we are able to provide a microscopic picture of the region around the moving contact line (MCL) at an unprecedented resolution. On this basis, we show that the continuum character of the velocity field is unaffected by molecular layering down to below the molecular scale. The solution of the continuum Stokes problem with MCL and Navier-slip matches very well the molecular dynamics data and is consistent with a slip-length of 42 Å and small contact line dissipation. This is consistent with observations of the local force balance near the liquid-solid interface.

2018, Peschka, Dirk

This paper investigates a variational approach to viscous flows with contact line dynamics based on energy-dissipation modeling. The corresponding model is reduced to a thin-film equation and its variational structure is also constructed and discussed. Feasibility of this modeling approach is shown by constructing a numerical scheme in 1D and by computing numerical solutions for the problem of gravity driven droplets. Some implications of the contact line model are highlighted in this setting.

2012, Jachalski, Sebastian, Peschka, Dirk, Münch, Andreas, Wagner, Barbara

In this study systems of coupled thin-film models for two immiscible liquid polymer layers on a solid substrate that account for interfacial slip and intermolecular forces are derived. On the scale of tens to hundred nanometers such two-layer systems are susceptable to instability and may rupture and dewet. The stability of the two-layer system and its significant dependence on the order of magnitude of slip is investigated via these thin-film models. With no-slip at both, the liquid-liquid and liquid-solid interface and polymer layers of comparable thickness, the dispersion relation typically shows two local maxima, one in the long-wave regime and the other at moderate wavenumbers. The former is associated with perturbations that mainly affect the gas-liquid interface and the latter with higher relative perturbation amplitudes at the liquid-liquid interface. Slip at the liquid-liquid interface generally favors the former perturbations. However, when the liquid-liquid and the liquidsolid interface exhibit large slip, the maxima shift to small wavenumbers for increasing slip and hence may significantly change the spinodal patterns.

2021, Peschka, Dirk, Zafferi, Andrea, Heltai, Luca, Thomas, Marita

We present a framework to systematically derive variational formulations for fluid-structure interaction problems based on thermodynamical driving functionals and geometric structures in different coordinate systems by suitable transformations within this formulation. Our approach provides a promising basis to construct structure-preserving discretization strategies.

2016, Mielke, Alexander, Peschka, Dirk, Rotundo, Nella, Thomas, Marita

We derive an optoelectronic model based on a gradient formulation for the relaxation of electron-, hole- and photon- densities to their equilibrium state. This leads to a coupled system of partial and ordinary differential equations, for which we discuss the isothermal and the non-isothermal scenario separately.

2018, Farrell, Patricio, Peschka, Dirk

We analyze and benchmark the error and the convergence order of finite difference, finite-element as well as Voronoi finite-volume discretization schemes for the drift-diffusion equations describing charge transport in bulk semiconductor devices. Three common challenges, that can corrupt the precision of numerical solutions, will be discussed: boundary layers at Ohmic contacts, discontinuties in the doping profile, and corner singularities in L-shaped domains. The influence on the order of convergence is assessed for each computational challenge and the different discretization schemes. Additionally, we provide an analysis of the inner boundary layer asymptotics near Ohmic contacts to support our observations.

2016, Bommer, Stefan, Seemann, Ralf, Jachalski, Sebastian, Peschka, Dirk, Wagner, Barbara

The dependence of the dissipation on the local details of the flow field of a liquid polymer film dewetting from a liquid polymer substrate is shown, solving the free boundary problem for a two-layer liquid system. As a key result we show that the dewetting rates of such a liquid bi-layer system can not be described by a single power law but shows transient behaviour of the rates, changing from increasing to decreasing behaviour. The theoretical predictions on the evolution of morphology and rates of the free surfaces and free interfaces are compared to measurements of the evolution of the polystyrene(PS)-air, the polymethyl methacrylate (PMMA)-air and the PS-PMMA interfaces using in situ atomic force microscopy (AFM), and they show excellent agreement.

2022, Schmeller, Leonie, Peschka, Dirk

We construct a formal gradient flow structure for phase-field evolution coupled to mechanics in Lagrangian coordinates, present common ways to couple the evolution and provide an incremental minimization strategy. While the usual presentation of continuum mechanics is intentionally very brief, the focus of this paper is on an extensible functional analytical framework and a discretization approach that preserves an appropriate variational structure as much as possible. As examples, we first present phase separation and swelling of gels and then the approach of stationary states of multiphase systems with surface tension and show the robustness of the general approach.

2017, Bommer, Stefan, Jachalski, Sebastian, Peschka, Dirk, Seemann, Ralf, Wagner, Barbara

We revisit the problem of a liquid polymer that dewets from another liquid polymer substrate with the focus on the direct comparison of results from mathematical modeling, rigorous analysis, numerical simulation and experimental investigations of rupture, dewetting dynamics and equilibrium patterns of a thin liquid-liquid system. The experimental system uses as a model system a thin polystyrene (PS) / polymethylmethacrylate (PMMA) bilayer of a few hundred nm. The polymer systems allow for in situ observation of the dewetting process by atomic force microscopy (AFM) and for a precise ex situ imaging of the liquidliquid interface. In the present study, the molecular chain length of the used polymers is chosen such that the polymers can be considered as Newtonian liquids. However, by increasing the chain length, the rheological properties of the polymers can be also tuned to a viscoelastic flow behavior. The experimental results are compared with the predictions based on the thin film models. The system parameters like contact angle and surface tensions are determined from the experiments and used for a quantitative comparison. We obtain excellent agreement for transient drop shapes on their way towards equilibrium, as well as dewetting rim profiles and dewetting dynamics.

2021, Peschka, Dirk, Heltai, Luca

We present a mathematical and numerical framework for the physical problem of thin-film fluid flows over planar surfaces including dynamic contact angles. In particular, we provide algorithmic details and an implementation of higher-order spatial and temporal discretisation of the underlying free boundary problem using the finite element method. The corresponding partial differential equation is based on a thermodynamic consistent energetic variational formulation of the problem using the free energy and viscous dissipation in the bulk, on the surface, and at the moving contact line. Model hierarchies for limits of strong and weak contact line dissipation are established, implemented and studied. We analyze the performance of the numerical algorithm and investigate the impact of the dynamic contact angle on the evolution of two benchmark problems: gravity-driven sliding droplets and the instability of a ridge.