544 research outputs found
Electrokinetic Lattice Boltzmann solver coupled to Molecular Dynamics: application to polymer translocation
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
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