Bahrami, M.; Kalantarinejad, R.; Aghaei, M. J.; Azadi, N.
Simulation of the Interaction of Carbon Nanotubes and External Flow
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 8:563-567, APR 2011

The external interaction between a single wall carbon nanotube and water flow is investigated, which is a prior step to the conceptual design of flow velocity measurement nanosensors. Molecular dynamics method has been used for simulating models which consist of SWCNTs in a periodic box of water molecules. The SWCNTs have been fixed on both ends and fluidized piston model has been used for inducing a pressure difference in the flow direction across the nanotubes. Four different nanotubes were used for modeling in simulation i.e., (8,8), (10,10), (14,14) and (20,20), all with a length of about 100 nm. Simulations consist of two steps; a step of energy minimization under constant temperature and pressure conditions, and a step of applying pressure difference under constant temperature and volume conditions for water flow representation. The results show that even though the SWCNTs are not of significant length, measurable deformation of the SWCNTs occurs at relatively low flow velocities. The deformation of the SWCNTs occurs only in a region near the fixed ends and the middle part of the nanotubes remains almost straight. The SWCNTs tend to deflect only in the direction of the flow and no motion is observed in other directions. In addition, the steady state deflection is reached in some hundreds of picoseconds without any noticeable vibrations or recurrence.

DOI:10.1166/jctn.2011.1723

Find full text with Google Scholar.