Abstract
We use coarse-grained molecular dynamics simulations to study adsorption on ligand-tethered particles. Nanoparticles with attached flexible and stiff ligands are considered. We discuss how the excess adsorption isotherm, the thickness of the polymer corona, and its morphology depend on the number of ligands, their length, the size of the core, and the interaction parameters. We investigate the adsorption-induced structural transitions of polymer coatings. The behavior of systems involving curved and flat “brushes” is compared.
Highlights
For many years, polymer brushes have attracted considerable attention due to their interesting properties and many potential applications [1,2,3,4,5,6,7,8,9,10,11]
We study an idealized coarse-grained model for the adsorption of spherical molecules on polymer-tethered particles by molecular dynamics simulations
Our results clearly show that adsorption on hairy nanoparticles particles can significantly change the morphology of the polymer layer
Summary
Polymer brushes have attracted considerable attention due to their interesting properties and many potential applications [1,2,3,4,5,6,7,8,9,10,11]. Our main purpose is to give a quantitative description of adsorption onto hairy nanoparticles under different conditions and to examine the behavior of spherical brushes in the presence of small particles We change such parameters as the core diameter, grafting density, length of chains, their flexibility, interactions between all moieties, and the density of adsorbed particles. In this way, we can modulate the thickness of the polymer corona, its internal morphology, and the adsorption of fluid molecules onto a hairy nanoparticle. This allows us to capture basic factors determining the adsorption properties of hairy particles
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