Molecular structural mechanics applied to Predicting of Young’s modulus of carbon penta-graphene and penta-nanotubesThursday (29.09.2016) 12:39 - 12:42 Part of:
Recently, scientists proposed a new stable carbon allotrope named penta-graphene. the structure is forming entirely within the Cairo patterning; it remains almost flat by adding to its sp2 hybridised carbon atoms also sp3 hybridised carbon atoms .
The mechanical properties of Carbon nanostructures (graphene, carbon nanotube, penta-graphene) depend on several factors. Since it is difficult to control these factors experimentally, modeling and simulations could provide crucial insight and design guidance.
Deferent methods of modeling are used to predict the mechanical properties of Carbon nanostructures. Among them, the molecular structural mechanics (MSM), in which bonds are simulated with beams, has attracted a great attention owing to its simplicity and accuracy .
In this work, the primary focus is to define the Young's modulus of penta-graphene and penta-tube. Mechanical properties of this material are investigated by means of MSM method in ANSYS finite element code. The model serves as a link between computational chemistry and solid mechanics by substituting discrete molecular structures with an equivalent-structural model.
Penta-graphene sheets and penta-tube have been modeled on the nano-scale by one-dimensional elements (3D beam). The results show a considerable influence of structural parameters (diameter, chirality and wall thickness) on the penta-graphene proprieties and penta-graphene stiffness.