Gelation of patchy ligand shell nanoparticles decorated by liquid-crystalline ligands: computer simulation study

We consider the coarse-grained modelling of patchy ligand shell nanoparticles with liquid crystalline ligands. The cases of two, three, four and six symmetrically arranged patches of ligands are discussed, as well as the cases of their equatorial and icosahedral arrangement. A solution of decorated nanoparticles is considered within a slit-like pore with solid walls and the interior filled by a polar solvent. The ligands form physical cross-links between the nanoparticles due to strong liquid crystalline interaction, turning the solution into a gel-like structure. Gelation is carried out repeatedly starting each time from a freshly equilibrated dispersed state of nanoparticles. The gelation dynamics and the range of network characteristics of the gel are examined, depending on the type of patchy decoration and on the solution density. Emphasis is given to the theoretical prediction of the type of decoration and the solution density most suitable for producing a uniformly cross-linked and highly elastic gel structure.