Molecular Simulation Study on Electronic Property and Thermal Conductivity of Graphyne/Polypyrrole Composite

Abstract

Graphyne is a new carbon material with excellent electrical conductivity. It is a research hotspot that using graphyne as polymer filler to enhance the thermal conductivity of composite materials. In this study, the structure, electronic properties, and thermal conductivity of graphyne (GY), polypyrrole (PPy), and graphyne/polypyrrole (GY/PPy) composite materials are studied using density functional theory (DFT), molecular dynamics simulation (MD), and nonequilibrium molecular dynamics simulation (NEMD). It is found that graphyne with approximate aspect ratio has better electronic conductivity. The thermal conductivity of GY/PPy composites with different mass fractions is studied by NEMD. The results show that when 7‐GY‐2 is 20%, the thermal conductivity of GY/PPy composite is about 90% higher than that of pure PPy. In order to further study the interaction of GY/PPy, the electronic properties of the local configuration (GY‐PPy) of the composite are studied. The results show that the strong interaction between graphyne and polypyrrole improves the conductivity of GY‐PPy. This study provides some research ideas and theoretical exploration for improving the electrical conductivity and thermal conductivity of polymer doped with graphyne.

Molecular simulation study on permeation behavior of small molecules in graphyne/polypyrrole mixed matrix membrane

“…Graphyne is a two-dimensional carbon material with large cavities in a conjugated structure similar to graphene, with a highly symmetric structure and semiconducting properties, which is a good filler choice for thermal conductivity, diffusion, and other research fields. 17,[37][38][39][40] The study of graphene and its modified graphene as fillers for MMMs has been extensive. 37,41,42 Whereas graphyne has been less studied as filler, it is necessary to investigate the effect of graphyne filling of MMMs on the permeability behavior of molecules.…”

“…Graphyne nanosheets with unique electronic properties were used as fillers and PPy as matrix to construct MMMs, to investigate the mechanism of dissolution‐diffusion effect of common small molecules (H 2 O, CO 2 , O 2 ) in the MMMs. Graphyne is a two‐dimensional carbon material with large cavities in a conjugated structure similar to graphene, with a highly symmetric structure and semiconducting properties, which is a good filler choice for thermal conductivity, diffusion, and other research fields 17,37–40 . The study of graphene and its modified graphene as fillers for MMMs has been extensive 37,41,42 .…”