Continuum modeling of the interaction between carbon and molybdenum disulfide nanotubes

Abstract

Nanomaterials play a key role in nanoscale devices, including oscillators, signaling systems, and drug delivery platforms. This work investigates the van der Waals interactions between carbon nanotubes and molybdenum disulfide nanotubes using a continuum model based on the 6–12 Lennard-Jones potential. The continuum approach provides an analytically tractable, physically transparent, and computationally efficient alternative for systematically exploring nanotube configurations. Two aspects are examined: the suction energy governing the encapsulation of a carbon nanotube into a semi-infinite molybdenum disulfide nanotube and the equilibrium radial offset of a confined carbon nanotube. Analytical expressions for the interaction energy and axial force are derived and evaluated for representative armchair and zigzag nanotube systems. The results show that encapsulation is energetically favorable when the intertube gap approaches the equilibrium van der Waals spacing, whereas insufficient radial clearance produces strong repulsive interactions that prevent insertion. In addition, the equilibrium radial offset decreases as the intertube gap narrows, approaching a nearly concentric configuration at optimal spacing. The proposed continuum model offers an efficient predictive framework for identifying stable carbon nanotube–molybdenum disulfide nanotube configurations and complements computationally demanding atomistic simulations.