Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 115, Issue 25, Pages 7249-7257Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp200410y
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Funding
- DOE
- NSF
- PRF
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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).
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