The degree of accommodation of polyelectrolyte attachment (valency) on gold nanoparticles of different sizes have been revealed using a dissipative particle dynamics (DPD) model benchmarked against experiments and atomistic simulations. The model, for example, recovers the radius of gyration of polyelectrolyte, and properly describes the heterogeneous coverage of polyelectrolyte on nanoparticles. We found that nanoparticles of different sizes can accommodate a varying number of polyelectrolyte chains. The maximum such number for a given size nanoparticle is the latter’s valency. We found that the valency is proportional to the surface area of the nanoparticle and the charge density on the surface, which are in turn a means for controlling the valency in design. We also built and characterized nanoparticle dimer structures connected by polyelectrolytes of varying size. We found the existence of a critical polyelectrolyte length required to keep the nanoparticles from collapse and can connect this property to the observed valency of the single nanoparticles.

Revealing the polyelectrolyte valency of nanoparticles using dissipative particle dynamics simulations

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