In a recent publication, the SimEA team explores the mechanical properties of glassy polymer nanocomposites. The study, published in the highly esteemed journal ACS Nano Letters, employs a multiscale approach.

 

Atomistic simulations unravel the intricate relationship between density, structure, and chain conformations concerning their role in mechanical reinforcement. Studies at the molecular level reveal that the effective mass density and the rigidity of the matrix region change with filler volume fraction, while the interphase remains constant.

 

The origin of mechanical reinforcement is attributed to heterogeneous chain conformations in the vicinity of the nanoparticles, involving a 2-fold mechanism. In the low-loading regime, the reinforcement stems from a thin, single-molecule, 2D-like layer of adsorbed polymer segments on the nanoparticle. In the high-loading regime, the reinforcement is dominated by the coupling between train and bridge conformations, which involves segments connecting neighboring nanoparticles.

 

This study is of paramount importance as it grants us a better understanding of the origins of mechanical reinforcement in polymer nanocomposites, enabling us to predict material behavior more accurately and, significantly, design new materials with the desired properties.

 

The full article can be found here: https://pubs.acs.org/doi/full/10.1021/acs.nanolett.3c03491