Molecular Dynamics Modeling of Mechanical Properties of Polymer Nanocomposites Reinforced by C7N6 Nanosheet

Abstract

Carbon-nitride nanosheets have attracted remarkable attention in recent years due to their outstanding physical properties. (Formula presented.) is one of the hotspot nanosheets which possesses excellent mechanical, electrical, and optical properties. In this study, the coupled thermo-mechanical properties of the single nanosheet (Formula presented.) are systematically investigated. Although temperature effects have a strong influence on the mechanical properties of (Formula presented.) monolayer, thermal effects were not fully analyzed for carbon-nitride nanosheet and still an open topic. To this end, the presented contribution aims to highlight this important aspect and investigate the temperature influence on the mechanical stress-strain response. By using molecular dynamics (MD) simulation, we have found out that the (Formula presented.) monolayer’s maximum strength decreases as the temperature increase from 300 K to 1100 K. In the current contribution, 5% to 15% volume fractions of (Formula presented.) /P3HT composite were employed to investigate the (Formula presented.) reinforcing ability. Significantly, the uniaxial tensile of (Formula presented.) composite reveals that (Formula presented.) (Formula presented.) can enhance the maximum strength of the composite to 121.80 MPa which is 23.51% higher than the pure (Formula presented.) matrix. Moreover, to better understand the enhanced mechanism, we proposed a cohesive model to investigate the interface strength between the (Formula presented.) nanosheet and P3HT matrix. This systematic study provides not only a sufficient method to understand the (Formula presented.) thermo-mechanical properties, but also the reinforce mechanism of the (Formula presented.) reinforced nanocomposite. Thus, this work provides a valuable method for the later investigation of the (Formula presented.) nanosheet.