A comparison of molecular dynamics results for two models of nanoparticles with fixed and mobile ligands in two-dimensions

We compare the results of simulations of models of nanoparticles in two dimensions. Nanoparticles are built of central, big circle (core) with 4 ligands attached to it. The models differ by the mobility of the ligands and by ligand–core interactions. We evaluated liquid–vapor phase diagrams, as well as structural and thermodynamic properties at supercritical temperatures. In order to characterize the orientational ordering in the systems with mobile ligands, we use the concept of mass dipole. Moreover, we propose the application of the theoretical approximation for evaluation of the core–core pair correlation functions.