MD Simulation of Benzene Molecule inside Carbon Nanotube

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Benzene (C₆H₆) is a colorless and flammable liquid with a sweet smell and a relatively high melting point.

• Simulation of C₆H₆ 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 C₆H₆ 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