Atomistic Simulation of Separation of Hydrogen and Hydrocarbon in Carbon Nanotubes

T. Mutat,1 J. Adler,1 M. Sheintuch 2
1 Department of Physics, Technion.
2 Department of Chemical Engineering, Technion.

  1. Introduction

  2. Theoretical Approach

  3. Diffusion Modes

  4. Implementation of GCMD Simulation

  5. Simulation for methane molecules inside (12,12) carbon nanotube