Here’s a new paper by Kanchan detailing the trajectories that small molecules can take inside a nanotube. This can be considered the MD version of Kanchan’s previous work, which was a continuum model. We show how the residence time of a molecule (or how long it stays inside the nanotube) depends on nanotube geometry for two different molecule types. We also show that you can increase the residence time by modification of the NT termini- by applying static charge at the end of the tube. Surprisingly, this applied charge affects neutral molecules like ethanol more than charged oxalate.
Reference: K. S. Chavan and S. Calabrese Barton, “Confinement and Diffusion of Small Molecules in a Molecular-Scale Tunnel”, J. Electrochem. Soc., 167, 023505 (2020). doi:10.1149/1945-7111/ab6dd2
Cool video after the jump..
Here’s a video of an oxalate molecule bouncing inside a nanotube. Not shown are the thousands of water molecules also bouncing around.
