On the influence of increasing the concentration of Au144(SRCOO1-)60 nanoparticles in water/Na1+ solution using molecular dynamics simulations

Abstract

We performed molecular dynamics (MD) simulations in order to evaluate the effects of increasing the concentration of functionalized gold nanoparticles (AuNP), Au144(SC11H22COO1-)60 type, in water solution. Our results point to a formation of clusters in which each AuNP competes for regions with the others without reducing the average number of water molecules at the AuNP boundary. We also discuss how the direct interaction between the nanoparticle and the water molecules ends up being strengthened with the increase in the concentration of AuNPs, indicating an increase in the lifetime of the hydrogen bonds (HB) and in the limiting energy for the rupture of these HB between AuNP-water in the first solvation shell layer structure.