Study of Argon Adsorbed on Open-Ended Carbon Nanotube Bundles

Yoo, Dae-Hwang; Rue, Gi-Hong; Seo, Jae Seok; Hwang, Yoon‐Hwae; Chan, and M. H. W.; Kim, Hyung Kook

doi:10.1021/jp025873p

Cited by 26 publications

(16 citation statements)

References 18 publications

(34 reference statements)

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“…In recent years, carbon nanotubes 42 have stimulated considerable interest, including potential use for membrane adsorption and separation due to their well-defined nanoscale structures. 43 Experimental studies have been reported on the adsorption of simple pure gases, such as N 2 , 44-51 O 2 , 49 Ar, 52 Kr, 53 Xe, 54 77 and of a N 2 -O 2 mixture ͑representing air͒ by GCMC simulation. 78 Competitive adsorption was observed in these studies, and it has been suggested that carbon nanotubes could be a superior adsorptive media to separate gas mixtures.…”

Section: Introductionmentioning

confidence: 99%

Adsorption and separation of linear and branched alkanes on carbon nanotube bundles from configurational-bias Monte Carlo simulation

et al. 2005

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The adsorption and separation of linear ͑C 1 -nC 5 ͒ and branched ͑C 5 isomers͒ alkanes on single-walled carbon nanotube bundles at 300 K have been studied using configurational-bias Monte Carlo simulation. For pure linear alkanes, the limiting adsorption properties at zero coverage exhibit a linear relation with the alkane carbon number; the long alkane is more adsorbed at low pressures, but the reverse is found for the short alkane at high pressures. For pure branched alkanes, the linear isomer adsorbs to a greater extent than its branched counterpart. For a five-component mixture of C 1 -nC 5 linear alkanes, the long alkane adsorption first increases and then decreases with increasing pressure, but the short alkane adsorption continues increasing and progressively replaces the long alkane at high pressures due to the size entropy effect. All the linear alkanes adsorb into the internal annular sites with preferred alignment parallel to the nanotube axis on a bundle with a gap of 3.2 Å, and also intercalate the interstitial channels in a bundle with a gap of 4.2 Å. For a three-component mixture of C 5 isomers, the adsorption of each isomer increases with increasing pressure until saturation, though nC 5 increases more rapidly with pressure and is preferentially adsorbed due to the configurational entropy effect. All the C 5 isomers adsorb into the internal annular sites on a bundle with a gap of 3.2 Å, but only nC 5 also intercalates the interstitial channels on a bundle with a gap of 4.2 Å. This work suggests the possibility of separating alkane mixtures based on differences in either size or configuration, as a consequence of competitive adsorption on the carbon nanotube bundles.

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Section: Introductionmentioning

confidence: 99%

Adsorption and separation of linear and branched alkanes on carbon nanotube bundles from configurational-bias Monte Carlo simulation

et al. 2005

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“…A large number of experimental studies have already been carried out on the adsorption of small molecules (Kuznetsova et al 2000;Muris et al 2000;Yoo et al 2002aYoo et al , 2002bCinke et al 2003) and larger organic vapors (Hilding et al 2001;Agnihotri et al 2005b) on various carbon nanotubes, single-or multiwalled, closed-or open-ended. Molecular simulations have also been performed to study gas adsorption on carbon nanotubes (Simonyan et al 1999;Yin et al 1999;Williams and Ecklund 2000;Duren and Keil 2001;Calbi et al 2001;Talapatra and Migone 2002;Levesque et al 2002;Ohba and Kaneko 2002;Zhang and Wang 2002;Shi and Johnson 2003;Jiang and Sandler 2003;Agnihotri et al 2005a;Jiang et al 2005), but very few have addressed phase transitions inside nanotubes (Peterson et al 1990; Maddox and Gubbins 1995;Jiang et al 2004).…”

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confidence: 99%

Simplified gauge-cell method and its application to the study of capillary phase transition of propane in carbon nanotubes

Mota

Esteves

2007

Adsorption

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A modification of the gauge-cell method for Monte Carlo studies of phase equilibrium in nano-confined systems is presented and employed for studying the capillary phase transition of propane in single-walled carbon nanotubes as a function of tube diameter. It is shown that if an analytical equation of state for the vapor phase is known, the acceptance rule for the trial move of particle exchange can be modified to reference the bulk system through its chemical potential. Under these conditions, the simulation procedure is simplified and acquires many characteristics of a Monte Carlo simulation conducted in the grand canonical ensemble. It is also shown that the critical temperature can be estimated by interpolation of sub-and supercritical values of the slope of the inverse isotherm at the inflection point. To enhance the sampling of propane molecules in the hollow space of the nanotubes the configurational-bias scheme is employed. The simulation results show that the confinement of propane increases its critical density, reduces the critical temperature and narrows the binodal curve with decreasing tube diameter until the system approaches one-dimensional behavior.

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“…The isosteric heat of argon adsorption in cylindrical pores has been studied both experimentally and theoretically (Wilson et al 2002;Yoo et al 2002;Bienfait et al 2004;Jakubek and Simard 2004;Urban et al 2005;Do et al 2008a). However, all of these studies dealt with bundles of SWCNTs and MWCNTs, where the initial isosteric heat is due to adsorption in the interstices between the tubes and in the grooves on the boundary of the bundle (Urban et al 2005).…”

Section: Isosteric Heatsmentioning

confidence: 99%

Effects of Surface Curvature and Surface Strength on Argon Adsorption in Carbon Nanotubes at Temperatures below the Triple Point

Liu

Nicholson

et al. 2010

Adsorption Science & Technology

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This paper describes an investigation of argon adsorption into carbon nanotubes at temperatures below the triple point, using a grand canonical Monte Carlo simulation to study the effects of confinement and surface strength on the 2D transition. In large pores, it was found that 2D transitions can occur in more than one layer, but are absent in higher layers for small pores. The 2D critical temperature of the first layer for a small pore (R = 1.2 nm) was found to be ca. 66 K (MWCNT) and 65 K (SWCNT), compared to 55-59 K observed experimentally for a flat graphite surface. This is because of the overlapping effects due to the surface curvature or the confinement in a carbon nanotube. Assuming a weaker carbon surface by reducing the graphene surface strength by 40% for SWCNT, the 2D critical temperature was only modestly reduced to 63 K. This suggests that the experimental data at 59 K might be attributed to other factors, other than confinement effects. An imperfect surface is suggested and, employing 5% defects on this surface, the 2D critical temperature has been determined as 58 K which is in better agreement with the experimental value of 59 K.

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Study of Argon Adsorbed on Open-Ended Carbon Nanotube Bundles

Cited by 26 publications

References 18 publications

Adsorption and separation of linear and branched alkanes on carbon nanotube bundles from configurational-bias Monte Carlo simulation

Adsorption and separation of linear and branched alkanes on carbon nanotube bundles from configurational-bias Monte Carlo simulation

Simplified gauge-cell method and its application to the study of capillary phase transition of propane in carbon nanotubes

Effects of Surface Curvature and Surface Strength on Argon Adsorption in Carbon Nanotubes at Temperatures below the Triple Point

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