Classical Trajectory Studies of the D + H2 → HD + H Reaction Confined in Carbon Nanotubes: Effects of Collisions with the Nanotube Walls

We use full-dimensional classical trajectories to study how reaction cross sections for the D + H2 → DH + H reaction are altered when the system is confined to move within various sized carbon nanotubes (CNTs). We focus on trajectories with initial conditions such that collisions with the nanotube walls are possible. Unlike our previous studies where the initial conditions minimized the potential for such collisions [Lu, T.; Goldfield, E. M.; Gray, S. K. J. Phys. Chem. C 2008, 112, 15260], we find that reaction cross sections are enhanced in all the differently sized CNTs compared to cross sections in the isolated systems, although the enhancements are larger for the smaller CNTs. We interpret our results based on a simple specular reflection model for collision cross sections within a cylinder.