MD Simulation of Benzene Molecule inside Carbon Nanotube
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) is a colorless and flammable liquid with a sweet smell and a relatively high melting point.
Simulation of C
molecule at 300 K inside flexible armchair (12,12) SWNT of length 50Å.
The forces on the atoms are calculated using the Brenner potential that models the covalent bonding within both the C
molecules and the carbon nanotubes.
The animation was made using Aviz program. The carbon atoms of the benzene are colored in violet while the carbon atoms of the nanotube are colored in blue. The total time of the simulation is 100 ps.
Help with the animation software by Pavel Bavli.
Click for animation:
gif format of side view
gif format of view along the tube
mpeg format of view along the tube
mpeg format of side view