Adsorption of Polymer-Tethered Particles on Solid Surfaces

We explore the behavior of polymer-tethered particles on solid surfaces using coarse-grained molecular dynamics simulations. Segment-segment, segment-core, and core-core interactions are assumed to be purely repulsive, while the segment-substrate interactions are attractive. We analyze changes in the internal structure of single hairy particles on the surfaces with the increasing strength of the segment-substrate interactions. For this purpose, we calculate the density profiles along the x, y, z axes and the mass dipole moments. The adsorbed hairy particles are found to be symmetrical in a plane parallel to the substrate but strongly asymmetric in the vertical direction. On stronger adsorbents, the particle canopies become flattened and the cores lie closer to the wall. We consider the adsorption of hairy nanoparticles dispersed in systems of different initial particle densities. We show how the strength of segment-substrate interactions affects the structure of the adsorbed phase, the particle-wall potential of the average force, the excess adsorption isotherms, and the real adsorption isotherms.

Automated summary

In this study, we use coarse-grained molecular dynamics simulations to investigate the behavior of polymer-tethered particles on solid surfaces. We analyze changes in the internal structure of single particles with increasing strength of the particle-substrate interactions and find that the adsorbed particles are symmetric in a plane parallel to the substrate but asymmetric in the vertical direction. We further examine the adsorption of hairy nanoparticles dispersed in systems of different initial particle densities and show how the strength of the particle-substrate interactions affects the structure of the adsorbed phase, particle-wall potential, excess adsorption isotherms, and real adsorption isotherms.