Shape changes of a single hairy particle with mobile ligands at a liquid-liquid interface

Abstract

We investigate rearrangements of a single hairy particle at a liquid-liquid interface using coarse-grained molecular dynamics simulations. We consider the particles with the same (symmetrical interactions) and different (asymmetrical interactions) affinity to the liquids. We show how ligand mobility affects the behavior of the hairy particle at the liquid-liquid interface. We found that such a hairy particle can take various shapes at the interface. For example, a Janus-like snowman consisting of a segment cluster and a bare part of the core, Saturn-like structures, and the core with a wide “plume” on one side. A configuration of the particle at the interface is characterized by the vertical displacement distance and the orientation of the particle relative to the phase boundary. The selected descriptors are used to characterize the shape of the segment cloud. We found that the shape of a particle and its localization at the interface can be determined by tuning the interactions with the liquids.