Prangsai TiangtrongDuangkamon BaowanMahidol UniversitySouth Carolina Commission on Higher Education2018-11-092018-11-092014-01-01Journal of Mathematical Chemistry. Vol.52, No.2 (2014), 489-503025997912-s2.0-84897049736https://repository.li.mahidol.ac.th/handle/20.500.14594/33650Carbon nanotubes are special nanostructures due to their unique mechanical and electronic properties. One of the proposed applications is a container for drug delivery. In this paper, we consider two-section carbon nanotubes for their uses as nanocapsules to encapsulate a single atom and a C60fullerene. The Lennard-Jones function and the continuous approach are employed to determine the molecular interactions. Moreover, the explicit forms of their interaction energies are determined. The suction energies are utilised to determine the encapsulated conditions of both nanoparticles, where they depend on the radii of the particle and the nanocapsule. This theoretical study can be thought of as the first step to design the nanocapsule for the drug delivery devices. © Springer Science+Business Media New York 2013.Mahidol UniversityChemistryMathematicsArticleSCOPUS10.1007/s10910-013-0273-1