Adaptive time-stepping schemes for the solution of the Poisson-Nernst-Planck equations

PDEs in connection with optics and electromagnetic theory (35Q60) Finite difference methods for initial value and initial-boundary value problems involving PDEs (65M06) Mesh generation, refinement, and adaptive methods for the numerical solution of initial value and initial-boundary value problems involving PDEs (65M50) Electrochemistry (78A57)

Abstract: The Poisson-Nernst-Planck equations with generalized Frumkin-Butler-Volmer boundary conditions (PNP-FBV) describe ion transport with Faradaic reactions, and have applications in a number of fields. In this article, we develop an adaptive time-stepping scheme for the solution of the PNP-FBV equations based on two time-stepping methods: a fully implicit (BDF2) method, and an implicit-explicit (SBDF2) method. We present simulations under both current and voltage boundary conditions and demonstrate the ability to simulate a large range of parameters, including any value of the singular perturbation parameter

e p s i l o n

. When the underlying dynamics is one that would have the solutions converge to a steady-state solution, we observe that the adaptive time-stepper based on the SBDF2 method produces solutions that ``nearly converge to the steady state and that, simultaneously, the time-step sizes stabilize to a limiting size $d t_{i} n f t y$ . In the companion to this article cite{YPD_Part2}, we linearize the SBDF2 scheme about the steady-state solution and demonstrate that the linearized scheme is conditionally stable. This conditional stability is the cause of the adaptive time-stepper's behaviour. While the adaptive time-stepper based on the fully-implicit (BDF2) method is not subject to such time-step constraints, the required nonlinear solve yields run times that are significantly longer.

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The authors investigate the Poisson-Nernst-Planck equations with generalized Frumkin-Butler-Volmer reaction kinetics at the electrodes. A solver that dynamically chooses the time-step size so that the approximate local truncation error is within user-specified bounds is developed. Here, the spatial discretization can be nonuniform, so that the finer mesh needed near the electrodes to resolve the boundary layers, are permitted. The adaptive time-stepping permits the solver to choose small time-steps during the initial transient period during which the boundary layers may be forming quickly in response to the boundary conditions. This is also suitable, when one studies physical situations in which the imposed voltage or current has sudden fast changes. Two adaptive time-stepping schemes are considered in this work. The semi-implicit adaptive time-stepper is shown to have a stability restriction which causes its time-step sizes to stabilize to a limiting value, in the long-time limit of constant voltage or current, whereas the fully-implicit scheme is shown to have no restriction on the time step beyond a user-specified value. However, the fully-implicit time-stepper requires a computationally expensive nonlinear solve per step, resulting in longer computation time per time step. A profile is presented where one could identify regimes of the perturbation parameter where one method is favourable over the other.

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