Microscopic insight into nanodiamond polymer composites: reinforcement, structural, and interaction properties

Nanodiamond (ND)-reinforced polymer composites attract a great deal of attention; however, insufficient understanding of their reinforced behavior is greatly limiting their further design and application. In this paper, a microscopic investigation of the stretched processes of aminated ND and resin composites is undertaken to elucidate the reinforcement mechanism of ND in the polymer matrix by employing molecular dynamics and semi-empirical quantum chemistry simulations. The stretching process and reinforcement behavior are observed on the nanoscale, and the nano-pinning effect of ND on the resin matrix is clarified. Further analyses indicate that due to the increase of system volume, the interactions between the ND and resin molecules increase with stretching; this facilitates the combination of ND and resin molecules and thus recovers the breakage of the resin matrix. This recovery process is regarded as the origin of the ND reinforcement of the polymer. The strong interaction between the ND and resin molecules is quantitatively assessed by the interpenetration of the van der Waals surface and the reduced density gradient analysis of electrons using quantum chemistry calculations. The high stability of their noncovalent combination is also revealed. This investigation provides an excellent approach for revealing the origin of ND reinforcement behavior and thus facilitates further optimization of the performance of the ND-polymer composites.