Scaling relations for the interactions between curved graphene sheets in water

• Published in: Physical chemistry chemical physics : PCCP 2017-11, Vol.19 (44), p.3217-3226
• Main Authors: Kumar, Sonal, Rama, Prasad, Panwar, Ajay Singh
• Format: Article
• Language: English
• Subjects: Approximation; Cylinders; Graphene; Mathematical analysis; Misalignment; Molecular dynamics; Nanotubes; Radius of curvature; Scaling; Sheets
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/c7cp05005d

The effect of curvature and relative orientation between two curved graphene sheets in aqueous media is quantified by calculating the potential of mean force using molecular dynamics simulations and thermodynamic perturbation. The potential of mean force between two curved graphene sheets is found to scale as U CG ∼ R 0.5 d −4.5 , where R is the sheet radius of curvature an d d is the inter-sheet distance. Further, a simple analytical calculation based on classical Hamaker theory and the Derjaguin approximation also arrives at the same scaling of interaction energy with respect to R and d . For the case where a misorientation, , exists between the two curved graphene sheets, the simulation results strongly suggest an inverse dependence of the potential of mean force on sin  for > 30°. This result is very similar to the scaling predicted by the Derjaguin approximation for two cylinders crossed at an angle with respect to each other. The scaling of interaction energy between curved graphene sheets in water with sheet radius and separation was calculated by molecular dynamics simulations.