Phase behavior of Ar and Kr films on carbon nanotubes

Hye Young Kim, Milton Walter Cole, Mamadou Mbaye, Silvina M. Gatica

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

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).

Original languageEnglish (US)
Pages (from-to)7249-7257
Number of pages9
JournalJournal of Physical Chemistry A
Volume115
Issue number25
DOIs
StatePublished - Jun 30 2011

Fingerprint

Carbon Nanotubes
Phase behavior
Nanotubes
nanotubes
carbon nanotubes
radii
simulation
Gases
Phase transitions
Experiments
optimization
gases
energy
Monte Carlo simulation

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

Cite this

Kim, H. Y., Cole, M. W., Mbaye, M., & Gatica, S. M. (2011). Phase behavior of Ar and Kr films on carbon nanotubes. Journal of Physical Chemistry A, 115(25), 7249-7257. https://doi.org/10.1021/jp200410y
Kim, Hye Young ; Cole, Milton Walter ; Mbaye, Mamadou ; Gatica, Silvina M. / Phase behavior of Ar and Kr films on carbon nanotubes. In: Journal of Physical Chemistry A. 2011 ; Vol. 115, No. 25. pp. 7249-7257.
@article{9781cc4eb78e4d46b8dc96e830440fae,
title = "Phase behavior of Ar and Kr films on carbon nanotubes",
abstract = "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).",
author = "Kim, {Hye Young} and Cole, {Milton Walter} and Mamadou Mbaye and Gatica, {Silvina M.}",
year = "2011",
month = "6",
day = "30",
doi = "10.1021/jp200410y",
language = "English (US)",
volume = "115",
pages = "7249--7257",
journal = "Journal of Physical Chemistry A",
issn = "1089-5639",
publisher = "American Chemical Society",
number = "25",

}

Kim, HY, Cole, MW, Mbaye, M & Gatica, SM 2011, 'Phase behavior of Ar and Kr films on carbon nanotubes', Journal of Physical Chemistry A, vol. 115, no. 25, pp. 7249-7257. https://doi.org/10.1021/jp200410y

Phase behavior of Ar and Kr films on carbon nanotubes. / Kim, Hye Young; Cole, Milton Walter; Mbaye, Mamadou; Gatica, Silvina M.

In: Journal of Physical Chemistry A, Vol. 115, No. 25, 30.06.2011, p. 7249-7257.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Phase behavior of Ar and Kr films on carbon nanotubes

AU - Kim, Hye Young

AU - Cole, Milton Walter

AU - Mbaye, Mamadou

AU - Gatica, Silvina M.

PY - 2011/6/30

Y1 - 2011/6/30

N2 - 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).

AB - 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).

UR - http://www.scopus.com/inward/record.url?scp=79959561266&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=79959561266&partnerID=8YFLogxK

U2 - 10.1021/jp200410y

DO - 10.1021/jp200410y

M3 - Article

C2 - 21434679

AN - SCOPUS:79959561266

VL - 115

SP - 7249

EP - 7257

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 25

ER -