Wang-Landau simulation of polymer-nanoparticle mixtures

The behavior of a coarse-grained polymer chain in the solution containing two types of interacting species is studied using a face-centered cubic lattice model. The majority component in our model represents the solvent, while the active low volume fraction component is regarded as reversibly adsorbing nanoparticles. Using a novel density-biased method, we calculate the complete phase diagram, which demonstrates, the effect of addition of freely moving interactive centers on the equilibrium properties of a polymer chain immersed in either good or poor solvent. Three distinct collapsed and one extended phase are found, each phase comprising two regions with different polymeric degrees of freedom.