Jan-Frederik Pietschmann

Jan-Frederik Pietschmann, Marie-Therese Wolfram, Martin Burger et al.

Nanopores attracted a great deal of scientific interest as templates for biological sensors as well as model systems to understand transport phenomena at the nanoscale. The experimental and theoretical analysis of nanopores has been so far focused on understanding the effect of the pore opening diameter on ionic transport. In this article we present systematic studies on the dependence of ion transport properties on the pore length. Particular attention was given to the effect of ion current rectification exhibited for conically shaped nanopores with homogeneous surface charges. We found that reducing the length of conically shaped nanopores significantly lowered their ability to rectify ion current. However, rectification properties of short pores can be enhanced by tailoring the surface charge and the shape of the narrow opening. Furthermore we analyze the relationship of the rectification behavior and ion selectivity for different pore lengths. All simulations were performed using MsSimPore, a software package for solving the Poisson-Nernst-Planck (PNP) equations. It is based on a novel finite element solver and allows for simulations up to surface charge densities of -2 e/nm^2. MsSimPore is based on 1D reduction of the PNP model, but allows for a direct treatment of the pore with bulk electrolyte reservoirs, a feature which was previously used in higher dimensional models only. MsSimPore includes these reservoirs in the calculations; a property especially important for short pores, where the ionic concentrations and the electric potential vary strongly inside the pore as well as in the regions next to pore entrance.

Herbert Egger, Klemens Fellner, Jan-Frederik Pietschmann et al.

We consider the numerical solution of coupled volume-surface reaction-diffusion systems having a detailed balance equilibrium. Based on the conservation of mass, an appropriate quadratic entropy functional is identified and an entropy-entropy dissipation inequality is proven. This allows us to show exponential convergence to equilibrium by the entropy method. We then investigate the discretization of the system by a finite element method and an implicit time stepping scheme including the domain approximation by polyhedral meshes. Mass conservation and exponential convergence to equilibrium are established on the discrete level by arguments similar to those on the continuous level and we obtain estimates of optimal order for the discretization error which hold uniformly in time. Some numerical tests are presented to illustrate these theoretical results. The analysis and the numerical approximation are discussed in detail for a simple model problem. The basic arguments however apply also in a more general context. This is demonstrated by investigation of a particular volume-surface reaction-diffusion system arising as a mathematical model for asymmetric stem cell division.

Alexander Lorz, Jan-Frederik Pietschmann, Matthias Schlottbom

We study parameter identification problems in a structured population model without mutations. Given measurements of the total population size or critical points of the population, we aim to recover its growth rate, death rate or initial distribution. We present uniqueness results under suitable assumptions and present counterexamples when these assumptions are violated. Our results a supplemented by numerical studies, either based on Tikhonov regularization or the use of explicit reconstruction formulas.