A Nonlocal Poisson–Boltzmann Model, Finite Element Solver, and Parallel Implementation for Ion Channels in Multispecies Ionic Solutions

Mr. Liam Jemison
Graduate Student
University of Wisconsin-Milwaukee

We introduce the first nonlocal Poisson–-Boltzmann Ion Channel (NPBIC) model and corresponding finite element solver for three-dimensional ion channel–membrane systems in solvents with multiple ionic species. Although the NPBIC model presents numerical challenges caused by strong nonlinearities, nonlocal convolution terms, discontinuous interface conditions, and solution singularities induced by atomic point charges, we develop a novel decomposition technique for solving the model. We present a parallel NPBIC finite element solver package, and a host of numerical experiments and validation.

Advisor:
Dexuan Xie

Committee Members:
Istvan Lauko, Gabriella Pinter, Lei Wang, and Peter Hinow