With regard to polymer nanocomposites (PNCs)

here we systematically review the achievement and progress of dispersion of nanoparticles (NPs) and the interfacial interaction between polymer-NPs through computational simulation technique

including the dispersion mechanism (four categories:depletion attraction leading to contact aggregation; segment level tight particle bridging; steric stabilization due to thermodynamically stable "adsorbed bound polymer layers"; "tele-bridging" where distinct adsorbed layers coexist with longer range bridging effect)

phase behavior and the micro-structure of various shapes of NPs in the polymer matrices

the effect of the NPs on the chain conformation (the change of the mean squared radius of gyration of polymer chains)

the chain structure on the surface of the NPs (orientation and alignment)

the interfacial interaction between polymer chains and NPs

and the chain translational and rotational dynamics in the interfacial regions between polymer and NPs

and the network structure formed via NPs.These simulated results serve a basis for further designing and fabricating PNCs with excellent properties.To comprehensively construct the relation between the component

structure and property of PNCs

we put forward three simulation challenges

including developing the simulation technique at long time and large length scales

establishing the accurate approaches to simulate the mechanical properties and functional properties such as thermal and electrical conductivities.