No abstract

In this paper, atomistic molecular dynamics simulations are performed for the systems consisting of functionalized gold nanoparticles (NPs) in a toluene medium. Gold NPs are coated with ligand molecules that have different terminal groups, that is, polar carboxyl (COOH), hydroxyl (OH), amine (NH 2 ), and nonpolar methyl (CH 3 ). These functional groups are selected to understand the relation between the aggregation behavior of functionalized gold NPs in toluene and the polarity of terminal groups of ligand molecules. The center-of-mass distances between NP pairs, the radial distribution functions, the mean square displacements, the radius of gyration, and the number of hydrogen bonds (H-bond) between ligand molecules are computed. Our simulation results indicate that functionalized gold NPs exhibit different aggregation/dispersion behaviors depending upon the terminal group of ligands.