PEG修饰对纳米颗粒在水中聚集行为影响的分子动力学模拟

In this paper, the influence of grafted polyethylene glycol (PEG) on the aggregation of hydrophobic nanoparticles (NPs) in water has been investigated via coarse-grained molecular dynamics simulations. The effect of PEG chain length has also been taken into account for their inhibition on the agglomeration of NPs. The presence of PEG chains blocks the hydrophobic NPs aggregation in the solution. The longer the PEG chains are, the stronger resistance effect on NPs' aggregation has been found. Besides, some system parameters including mean square displacement (MSD), hydrodynamics radius and intra-potential energy of grafted NPs have been obtained to shed light on the mechanism of aggregation-resistance resulting from the PEG surface functionlization on NPs. Our results suggest that the dynamics of hydrophobic NPs in water can be mediated by grafted PEG molecules on the surface.