Molecular dynamics for lateral surface adhesion and peeling behavior of single-walled carbon nanotubes on gold surfaces

Functional gecko-inspired adhesives have attracted a lot of research attention in the last decade. In this work, the lateral surface adhesion and normal peeling-off behavior of single-walled carbon nanotubes (SWCNTs) on gold substrates are investigated by performing detailed, fully atomistic molecular dynamics (MD) simulations. The effects of the diameter and adhered length of CNTs on the adhesive properties were systematically examined. The simulation results indicate that adhesion energies between the SWCNTs and the Au surface varied from 220 to 320 mJ m−2 over the reported chirality range. The adhesion forces on the lateral surface and the tip of the nanotubes obtained from MD simulations agree very well with the predictions of Hamaker theory and Johnson–Kendall–Roberts (JKR) model. The analyses of covalent bonds indicate that the SWCNTs exhibited excellent flexibility and extensibility when adhering at low temperatures (∼100 K). This mechanism substantially increases adhesion time compared to that obtained at higher temperatures (300–700 K), which makes SWCNTs promising for biomimetic adhesives in ultra-low temperature surroundings.

► Adhesion and peeling behaviors of SWCNTs are investigated by detailed, fully atomistic MD simulations. ► Adhesion energy of SWCNTs are discussed. ► Dynamical behaviors of SWCNTs in low temperature adhesion are analyzed. ► Adhesion strengths of SWCNTs obtained from MD simulations are compared with the predictions of Hamaker theory and JKR model.