Transport of polymer-modified nanoparticles in nanochannels coated with polymers

Abstract

Using molecular dynamics simulations based on explicit-solvent model, we study migration of polymermodified nanoparticles through nanochannels coated with polymers. The polymers densely grafted on the spherical nanoparticle and the channel surface form spherical polymer brush (SPB) and planar polymer brush (PPB), respectively. The migration of the neutral polymer-modified nanoparticle is driven by electroosmotic flow (EOF). The effects of the electric field strength and the SPB-PPB interaction on polymer conformations and transport dynamics of the SPB are explored. The migration velocity of the SPB reduces as the interaction between the SPB and the PPB increases. For strong SPB-PPB interaction, the directional migration of the SPB can be triggered only after the electric field strength exceeds a critical value. The high EOF velocity forces the center of mass of the spherical nanoparticle to keep near the central region of the channel due to high shear rate close to the brush-fluid interface. Unlike electrophoresis of charged polymer-grafted spherical particles, the SPB adopts a more extended conformation in the plane perpendicular to the EOF direction. Fig. 7 Radius of gyration of the polymer chains from the SPB (a) as a function of 3 sw at E ¼ 1.0E*, and (b) as a function of E at 3 sw ¼ 0.13 LJ and 1.03 LJ . R gt and R gk represent perpendicular and parallel components of the radius of gyration.This journal is

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Modelling diffusive transport of particles interacting with slit nanopore walls: The case of fullerenes in toluene filled alumina pores

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