TRAVELING BEHAVIOR OF A WATER CLUSTER RELEASED FROM A CARBON NANOTUBE.

Molecular dynamics simulation is used to observe the traveling behavior of a water cluster released from the interior of single-walled carbon nanotube (SWCNT) to a graphite sheet. The simulation results reveal that there is a need for the water cluster overcoming the energy barrier of the binding energy between the water cluster and the SWCNT to escape from the tube. The water cluster undergoes a three-dimensional motion when released from the SWCNT, due to the effect of the thermal velocity. When encountering the graphite sheet in the forward direction, the x axis impact velocity has much effect on the delivery of the water cluster. The fact that the water cluster is bounced back reduces the possibility of being captured by the graphite sheet, resulting in a decrease in the delivery efficiency of the water cluster. The presence of the electric charges can help the graphite sheet to effectively trap the water cluster. These results have implications for the design and fabrication of novel drug delivery devices. [ABSTRACT FROM AUTHOR]