Electrokinetic Lattice Boltzmann solver coupled to Molecular Dynamics: application to polymer translocation

TL;DR

This paper presents a multiscale computational framework combining Molecular Dynamics and Lattice Boltzmann methods to simulate polymer translocation through nanopores, effectively capturing charge flow and complex geometries.

Contribution

The paper introduces a coupled multiscale modeling approach that integrates Molecular Dynamics with Lattice Boltzmann to simulate charged polymer translocation.

Findings

Successfully modeled polymer translocation through nanopores.

Flexible in handling charge flow and complex geometries.

Highlights advantages and complexities of the multiscale approach.

Abstract

We develop a theoretical and computational approach to deal with systems that involve a disparate range of spatio-temporal scales, such as those comprised of colloidal particles or polymers moving in a fluidic molecular environment. Our approach is based on a multiscale modeling that combines the slow dynamics of the large particles with the fast dynamics of the solvent into a unique framework. The former is numerically solved via Molecular Dynamics and the latter via a multi-component Lattice Boltzmann. The two techniques are coupled together to allow for a seamless exchange of information between the descriptions. Being based on a kinetic multi-component description of the fluid species, the scheme is flexible in modeling charge flow within complex geometries and ranging from large to vanishing salt concentration. The details of the scheme are presented and the method is applied to the problem of translocation of a charged polymer through a nanopores. In the end, we discuss the advantages and complexities of the approach.