Motion of Methane Molecules inside a Carbon Nanotube


Two methane molecules inside a carbon nanotube

Two methane molecules inside an "armchair" carbon nanotube (7,7) of radius 4.75 A and length of 24.535 A. for more detalis click here
I used two kinds of potential in the molecular dynamics simulation:
1). Brenner potential for short-range interactios on the carbon atoms of the nanotube wall and between the hydrogen atoms and the carbon atom of the methane molecule.
2). Lennard-Jones potential for long-range interactions between the methane and the carbon atoms of the tube wall.
Next, Newton's equations of motion are integrated using predictor-corrector algorithm. From the algorithm, we can get new positions, velocities, and accelerations of the particles(atoms) after one time step of 0.5 fsec. I repeat these calculations during a wanted period.
The animation was made using Aviz program**. The total time of the simulation is 1500 fsec, in temperature of 77K.

Side view
View along the tube
Click for animation
Click for animation



Five methane molecules inside a carbon nanotube

Side view
View along the tube
Click for animation
Click for animation

** J. Adler, A. Hashibon, N. Schreiber, A. Sorkin, S. Sorkin and G. Wagner, "Visualization of MD and MC Simulation for atomistic Modeling", Computer Physics Communication, (2002) 147, 665-9