Behavior of protruding lateral plane graphene sheets in liquid dodecane: molecular dynamics simulations

Molecular dynamics simulations are used to investigate the behavior of two parallel graphene sheets fixed on one edge (lateral plane) in liquid dodecane. The interactions of these sheets and dodecane molecules are studied with different starting inter-sheet distances. The structure of the dodecane solvent is also analyzed. The results show that when the distance between the two graphene sheets is short (less than 6.8 A), the sheets will expel the dodecane molecules between them and stack together. However, when the distance between two sheets is large (greater than 10.2 A), the two sheets do not come together, and the dodecane molecules will form ordered layers in the interlayer spacing. The equilibrium distance between the graphene sheets can only take on specific discrete values (3.4, 7.8, and 12.1 A), because only an integer number of dodecane layers forms between the two sheets. Once the graphene sheets are in contact, they remain in contact; the sheets do not separate to allow dodecane into the interlayer spacing.