Recent experiments (Wang et al., 2010) have found evidence of phase transitions of gases adsorbed on a single carbon nanotube. In order to understand the observations, we have carried out classical grand canonical Monte Carlo simulations of this system, for the cases of Ar and Kr on zigzag and armchair nanotubes with radius R > 0.7 nm. The calculated behavior resembles the experimental results in the case of Ar. However, the prominent, ordered phase found for Kr in both simulations and (classical) energy minimization calculations differs from that deduced from the experimental data. A tentative explanation of the apparent discrepancy is that the experiments involve a nanotube of rather large radius (>1.5 nm).
All Science Journal Classification (ASJC) codes
- Physical and Theoretical Chemistry