Examining Point Defects and the Diffusivity of Ar and Ne through Single Walled Carbon Nanotubes

Diffusivity calculations of argon and neon in are performed in carbon nanotubes (CNTs) with point defects mimicking those expected in real CNTs using equilibrium molecular simulation techniques. The Nose-Hoover NVT ensemble implemented in LAMMPS is used to perform equilibrium molecular dynamics simulations, and the uVT configurational-bias grand canonical Monte Carlo method implemented in Towhee is used to calculate the thermodynamic correction factor. The self-, corrected-, and transport diffusivities are calculated and compared to the values from pristine CNT calculations as well as the values suggested by experiment.