Computational models in nano-bioelectronics: simulation of ionic transport in voltage operated channels.

In this article, a novel mathematical and computational model is proposed for the numerical simulation of Voltage Operated ionic Channels (VOC) in Nano-bioelectronics applications. This is a first step towards a multi-physics description of hybrid bio-electronical devices such as bio-chips. The model consists of a coupled system of nonlinear partial differential equations, comprising a Poisson-Nernst-Planck system to account for electro-chemical phenomena, and a Navier-Stokes system to account for fluid-mechanical phenomena. Suitable functional iteration techniques for problem decoupling and finite element methods for discretization are proposed and discussed. Numerical results on realistic VOCs illustrate the validity of the model and its accuracy by comparison with relevant computed channel equivalent electrical parameters with measured data.