Versatilely Manipulating the Mechanical Properties of Polymer Nanocomposites by Incorporating Porous Fillers: A Molecular Dynamics Simulation Study.

Polymer nanocomposites (PNCs) have been attracting myriad scientific and technological attention due to their promising mechanical and functional properties. However, there remains a need for an efficient method that can further strengthen the mechanical performance of PNCs. Here, we propose a strategy to design and fabricate novel PNCs by incorporating porous fillers (PFs) such as metal-organic frameworks with ultrahigh specific surface areas and tunable nanospaces to polymer matrices via coarse-grained molecular dynamics simulations.

Heterogeneous Dynamics of Polymer Melts Exerted by Chain Loops Anchored on the Substrate: Insights from Molecular Dynamics Simulation.

Understanding polymer-substrate interfacial dynamics at the molecular level is crucial for tailoring the properties of polymer ultrathin films (PUFs). Herein, through coarse-grained molecular dynamics simulation, the effect of length () and rigidity () of loop chains on the dynamics of linear chains is systematically explored, in which the loop chains are adsorbed on a solid substrate and the linear chains are covered on the loop chains. It is found that there is an optimal , which strongly confines the motion of the linear chains.

Mechanical and Self-Healing Behavior of Matrix-Free Polymer Nanocomposites Constructed via Grafted Graphene Nanosheets.

Through molecular dynamics (MD) simulation, the structure and mechanical properties of matrix-free polymer nanocomposites (PNCs) constructed via polymer-grafted graphene nanosheets are studied. The dispersion of graphene sheets is characterized by the radial distribution function (RDF) between graphene sheets. We observe that a longer polymer chain length leads to a relatively better dispersion state attributed to the formation of a better brick-mud structure, effectively screening the van der Waals interactions between sheets.