Nanoparticle Flow in Polymer Grafted Channels

S Burgess and KP Santo and Y Brun and AV Neimark, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 1478-1483 (2020).

DOI: 10.1021/acs.jpcc.9b10203

A better understanding of the specifics of nanoparticle transport through channels with polymer coated walls is of great importance for various biological, technological, and analytical processes. Here, we study flow of bare and ligand-functionalized nanoparticles in channels grafted with polymer brushes using dissipative particle dynamics. A dimensionless relationship is established between the ratio of the particle and solvent mean velocities and the scaling factor that equals the ratio of the particle size to the channel width reduced by the hydrodynamic thickness of a polymer brush. The simulated particle velocity profiles are found to be in agreement with experiments on the flow of polystyrene beads in hard-wall channels with the same scaling factor. The fact that the dimensions of particles and channels in simulations and experiments differed by 3 orders of magnitude confirms that the simulation results can be used to model experimental systems of larger size, in particular, nanoparticle separation on polymer grafted chromatographic columns.

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