A density functional and Monte Carlo simulation study of end-grafted polymers immersed by simple fluids is presented. The polymer molecules are modeled as freely jointed tangent hard spheres with the end segments linked to the surface. The authors analyze an influence of the chain length, the grafting density, and a nature of solvent on the brush structure. Adsorption of hard-sphere mixtures on the modified surface is also discussed. The theory precisely approximates simulation data.

A density functional approach to describe adsorption of Lennard-Jones fluids on a surface modified with grafted chains is proposed. The theory is extended to the solute retention in chromatography with chemically bonded phases. The chain molecules are modeled as freely jointed tangent spheres with end segments linked to the surface. The segments interact via Lennard-Jones potential. The effects of grafting density and molecular interactions are discussed. The results are compared with the Monte Carlo simulation data. The theory predicts the most important features of the retention process.

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We use coarse-grained molecular dynamics simulations to study the behavior of polymer-tethered particles immersed in fluids of isotropic particles.