Molecular Dynamics Simulations of Adsorption of Polymer Chains on the Surface of BmNn Graphyne-Like Monolayers

Molecular dynamics simulations are used here to study the interactions between BmNn graphyne-like monolayers and four different polymer chains. BN, B1N9, and B2N8 graphyne-like monolayers are selected from the family of BmNn graphyne-like monolayers. It is observed that increasing the number of B atoms in the structure of BmNn graphyne-like monolayers results in larger interaction energies of nanosheet/polymer systems. It is also shown that the polymer chains with the linear adsorbed configurations on the nanosheets have larger interaction energies with the nanosheets. Investigating the effect of number of polymer repeat units on the polymer/nanosheet interaction energy, it is observed that increasing the number of repeat units of polymers leads to enhancing the polymer/nanosheet interaction energy.