- This project is the MSc thesis of Ms Tali Mutat, co-supervised
by M. Sheintuch, Chemical Engineering, Technion.
The heavy computer time is from
the HPC Europa programme via Stuttgart. More details here.
- The nanotube (which is the flow region) is bounded
by two control volumes (CV) at the edges to study chemical-gradient
driven diffusion. The chemical potential in each CV is fixed by inserting and deleting particles according to the Grand Canonical Monte Carlo
(GCMC phase), and the dynamic motion is described by Molecular
Dynamics (MD) with Brenner potentials for short range and
LJ for long range interactions.
This animation shows methane molecules diffusing
inside a rigid (6,6) carbon
nanotube, radius 4.07 and length 100 angstroms.
The densities of the control
volumes are CV1 on the right = 0.25,
and CV2 on the left=0.01.
A methane molecule is colored green when it crosses the tube and
enters the left control volume CV2.