화학공학소재연구정보센터
Langmuir, Vol.33, No.42, 11635-11645, 2017
Electrokinetic Lattice Boltzmann Solver Coupled to Molecular Dynamics: Application to Polymer Translocation
We have developed a theoretical and computational approach to deal with systems that involve a disparate range of spatiotemporal scales, Such as those composed 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 multicomponent Lattice Boltzmann. The two techniques are coupled together :to allow for a seamless exchange of information between the descriptions. Being based on a kinetic multicomponent 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 translation of a charged polymer through a nanopores. Lastly, we discuss the advantages and complexities of the approach.