Simulation Study of the Phase Separation and Self-assembly of Nanoparticles Coated with Ligands

A simulation study was focused on the phase separation of binary ligands coated on the nanoparticle via the dissipative particle dynamics. After comparing with available simulation and experimental works in literatures, the results support the viewpoint that the driving force comes from the conformational entropy arisen due to a mismatch of ligand chains. A further investigation is conducted on the self-assembly of Janus or triblock Janus nanoparticles in selective solvents. The simulations show that the Janus particles tend to assemble into double-layered vesicle structure, while the triblock Janus particles can form single-layered vesicle structure. This study supplies the theoretical guideline for the design of functional vesicle material via the polymer coated nanoparticles.