Phase Behavior of Ar and Kr Films on Carbon Nanotubes

Autor:	Milton W. Cole, Silvina M. Gatica, Hye-Young Kim, Mamadou Mbaye
Rok vydání:	2011
Předmět:	Nanotube Phase transition Chemistry Carbon nanotube Radius Energy minimization Molecular physics law.invention Condensed Matter::Materials Science Adsorption Zigzag law Computational chemistry Phase (matter) Physical and Theoretical Chemistry
Zdroj:	The Journal of Physical Chemistry A. 115:7249-7257
ISSN:	1520-5215 1089-5639
DOI:	10.1021/jp200410y
Popis:	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).
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a3ab17e4e1a4184d80669e8b18992b37 https://doi.org/10.1021/jp200410y Zobrazit plný text záznamu