Dynamic behaviors of Cu–Ag bimetallic nanoparticles: Influence of ionic-controlling agent

In this paper, the effect of the ionic-controlling agent on dynamics behavior of the Cu–Ag system in ethylene glycol (EG) was studied for the first time via the molecular dynamic method. The optimized Cu–Ag bimetallic nanoparticles (BNPs) with different control agents are evaluated by dynamic stability, total energy, interaction energy, atom distribution of Cu–Ag–EG system and concentration distribution of different components. We found that the Ag atoms tend to be more stable on the outer surface of the Cu–Ag BNPs in the presence of [Formula: see text], while for the presence of H[Formula: see text], on the contrary, Cu atoms tend to be located on the outer surface. Moreover, the interaction between Cu–Ag BNPs and control agents exhibits the following sequence: [Formula: see text]. For the Cu–Ag–EG–NO[Formula: see text] system, the presence of a small amount of control agent makes the interfacial behavior of the Cu–Ag–EG system much more complicated. It indicates that the content of the ionic agent is not the more the better. On the base of maintaining the stability of the system, adding an appropriate amount of controlling agent can effectively control the structure of Cu–Ag BNPs, and then adjust the morphology and properties of the production.