Dynamics of Nano-Cluster Collisions in Carbon Nanotubes

XZ Jiang and YR Zhang and KH Luo, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 16, 8380-8386 (2016).

DOI: 10.1166/jnn.2016.11758

Carbon Nanotubes (CNTs) have many important applications, such as in biomedical technology and nanofluidics. However, dynamic behaviors of atom collision and pattern formation inside CNTs are not fully understood. In this research, we use molecular dynamics (MD) simulations to study argon cluster behaviors after collision inside CNTs. Results show that the dynamics of collision of argon clusters is very different from that without the presence of a CNT or when the CNT is submerged in argon atoms. Argon atoms will form multi-layer cylindrical configurations inside the CNT and the configuration of the outer cylinder can be described by a 2D close-packing lattice model. Moreover, the CNT chirality influences the orientations of argon atoms in the cylindrical layouts. Interactions among the CNT and different layers of argons in cylindrical layouts exhibit a compression effect to keep the atoms stay at "snugly fit" positions. Overall, the CNT has the effect of imposing a regularity on the atoms inside. The study can potentially shed light on a wide range of nanoscale processes such as drug metabolism and other chemical reactions in organisms, where CNTs may be employed to control the processes.

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