The study of heat flux and external electric field effects on carbon nanotube behavior as an atomic nano-pump

M Shahryari and A Nazari-Golshan and SS Nourazar, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 218 (2022).

DOI: 10.1007/s00339-022-05340-3

In this computational work, we describe the nano-pumping process of carbon nanotube (CNT) with fullerene molecule displacement with molecular dynamics (MD) approach. Technically, for the simulation of CNT and fullerene molecule, we use Tersoff force-field and SPC model implemented for H2O molecules. The result of equilibrium process of these structures shows the good stability of them which arises from the appropriate settings in our MD simulations. Further, to describe the CNT nano-pumping process in the presence of various heat flux and external electric field, we calculate the velocity, translational/rotational components of fullerene kinetic energy, temperature/pressure/density profiles, net flux, and molecular orientation. Numerically, by increasing of external heat flux, the nano-pumping time varies from 85.30 to 75.44 ps, respectively. Furthermore, the external electric field in nano-pumping process is an important parameter and we decrease the nano-pumping time to 66.87 ps by this external field optimization.

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