Adsorption of polar and non-polar fluids in carbon nanotube bundles: Computer simulation and experimental studies

Wongkoblap, Atichat; Do, D.D.; Wang, K.

doi:10.1016/j.jcis.2008.11.042

Cited by 21 publications

(33 citation statements)

References 50 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…The LJ interaction energy between a fluid molecule and a carbon atom is calculated with Lennard-Jones 12-6 equation and the cross molecular parameters are calculated from the Lorentz-Berthelot rule. [19].…”

Section: Solid Model and Functional Group Modelmentioning

confidence: 99%

“…Adsorption is dominated by that inside the tubes (intra-tube adsorption), despite of the stronger solidfluid interactions in the interstices and the strong fluid-functional group interactions. This is because of the geometrical constraint of the interstices that prevent clustering of water [19]. The pore filling pressure of the intra-tube adsorption increases in the larger tube, due to its lower solid-fluid potential.…”

Section: Adsorption Of Water In Homogeneous and Heterogeneous Bundle mentioning

confidence: 99%

“…Isolated single nanotubes have been commonly studied in the literature [14,[17][18], but the results do not describe correctly the experimental data. To develop a better solid model, we model SWNTs as a bundle of seven tubes of finite-length, arranged in a hexagonal pattern [19].…”

Section: Introductionmentioning

confidence: 99%

“…Since ACs are mainly microporous, the use of water for characterization should be established and validated with a wide range of microporous samples. While adsorption of non-polar gases, such as argon, and weakly polar gases, such as nitrogen, is well studied both theoretically and experimentally [10], water adsorption exhibits a different behavior because of the strong adsorbate-adsorbate interactions (hydrogen bonding) [19]. For a carbon surface, the interaction between a water molecule and a graphene surface is much weaker than the intermolecular interaction of water, and therefore water adsorption in porous carbon only occurs when its surfaces contain functional groups.…”

Section: Introductionmentioning

confidence: 99%

“…Molecular simulation has been applied to elucidate the adsorption mechanism of water in hydrophobic SWNTs [7,14,17,20] and carbon slit pores [4][5][6][7][21][22][23][24], and comparison between the simulation results and the experimental data has been made [5,19,22]. To model water, there are broadly two classes of potential models.…”

Section: Introductionmentioning

confidence: 99%

See 4 more Smart Citations

Characterization of Single Wall Carbon Nanotubes and Activated Carbon with Water Adsorption in Finite-Length Pore Models

Wongkoblap¹,

Tangsathitkulchai²,

Klomkliang³

et al. 2013

View full text Add to dashboard Cite

Abstract. Grand Canonical Monte Carlo simulation is used to study water adsorption in activated carbon (AC) and carbon nanotubes (CNT) which is modelled as a bundle of seven tubes, and the simulation results are compared with the experimental data. To investigate the role of functional groups on water adsorption, hydroxyl groups are grafted at various locations on the surface of AC and CNT. For carbon nanotubes, the spacing between tubes can affect the isotherm. For small spacing and functional groups are located on the exterior surface of the central tube, the isotherm is not affected by the spacing and the concentration of the functional group. This is simply due to the geometrical constraint that prevents water to adsorb in the interstices between the tubes. However, the onset of adsorption occurs at lower pressures when the functional group is positioned in the larger interstices. When the spacing is larger, water clusters are readily formed around the functional group, resulting in an enhancement in adsorption, and pore-filling occurs in the interstices. For AC which is modelled as slit pores, the position and amount of functional group affect adsorption. The effects of temperature were also studied, and we observed an unusual behaviour in that the adsorptive capacity at 10 °C is lower than that at 15 °C which is confirmed with our computer simulation.

show abstract

Section: Solid Model and Functional Group Modelmentioning

confidence: 99%

Section: Adsorption Of Water In Homogeneous and Heterogeneous Bundle mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Characterization of Single Wall Carbon Nanotubes and Activated Carbon with Water Adsorption in Finite-Length Pore Models

Wongkoblap¹,

Tangsathitkulchai²,

Klomkliang³

et al. 2013

View full text Add to dashboard Cite

show abstract

Adsorption of Polar and Nonpolar Molecules on Isolated Cationic C₆₀, C₇₀, and Their Aggregates

et al. 2013

View full text Add to dashboard Cite

Physisorption on graphite, graphene, nanotubes, and other graphitic structures has been the subject of numerous studies, partly driven by interest in the nature of order in two‐dimensional systems, their phase transitions, and the use of graphitic scaffolds for reversible storage of hydrogen at high volumetric density and low mass. In contrast, physisorption on individual fullerenes or small aggregates of fullerenes has remained largely unexplored, last but not least, because of technical challenges. A summary of recent progress in identifying specific adsorption sites on positively charged C60, C70, and their aggregates is given in this Minireview. Adsorption energies and storage capacities for helium, hydrogen, methane, oxygen, nitrogen, water, and ammonia are determined. Mass spectrometric data reveal the formation of a commensurate phase in which all hollow sites of C60 or C70 are occupied. This phase is identified for all nonpolar molecules, including oxygen, which does not form a commensurate phase on planar graphite. The polar molecules, on the other hand, do not wet fullerenes and they do not form this commensurate phase. A hierarchy of other distinct adsorption sites are identified for nonpolar molecules, namely, groove sites for fullerene dimers and beyond, and dimple sites for fullerene trimers and beyond. Furthermore, evidence is presented for the preferential adsorption of hydrogen and methane in registered sites on fullerene dimers. The interpretation of experimental data that merely count the number of preferred adsorption sites is aided by molecular dynamics simulations, which utilize interaction potentials derived from ab initio calculations to determine adsorption energies.

show abstract

Simple model of adsorption on external surface of carbon nanotubes—a new analytical approach basing on molecular simulation data

Furmaniak¹,

Terzyk²,

Gauden³

et al. 2010

Adsorption

View full text Add to dashboard Cite

Nitrogen adsorption on carbon nanotubes is widely studied because nitrogen adsorption isotherm measurement is a standard method applied for porosity characterization. A further reason is that carbon nanotubes are potential adsorbents for separation of nitrogen from oxygen in air. The study presented here describes the results of GCMC simulations of nitrogen (three site model) adsorption on single and multi walled closed nanotubes. The results obtained are described by a new adsorption isotherm model proposed in this study. The model can be treated as the tube analogue of the GAB isotherm taking into account the lateral adsorbateadsorbate interactions. We show that the model describes the simulated data satisfactorily. Next this new approach is applied for a description of experimental data measured on different commercially available (and characterized using HRTEM) carbon nanotubes. We show that generally a quite good fit is observed and therefore it is suggested that the observed mechanism of adsorption in the studied mateElectronic supplementary material The online version of this article

show abstract

Adsorption of polar and non-polar fluids in carbon nanotube bundles: Computer simulation and experimental studies

Cited by 21 publications

References 50 publications

Characterization of Single Wall Carbon Nanotubes and Activated Carbon with Water Adsorption in Finite-Length Pore Models

Characterization of Single Wall Carbon Nanotubes and Activated Carbon with Water Adsorption in Finite-Length Pore Models

Adsorption of Polar and Nonpolar Molecules on Isolated Cationic C₆₀, C₇₀, and Their Aggregates

Simple model of adsorption on external surface of carbon nanotubes—a new analytical approach basing on molecular simulation data

Contact Info

Product

Resources

About

Adsorption of polar and non-polar fluids in carbon nanotube bundles: Computer simulation and experimental studies

Cited by 21 publications

References 50 publications

Characterization of Single Wall Carbon Nanotubes and Activated Carbon with Water Adsorption in Finite-Length Pore Models

Characterization of Single Wall Carbon Nanotubes and Activated Carbon with Water Adsorption in Finite-Length Pore Models

Adsorption of Polar and Nonpolar Molecules on Isolated Cationic C60, C70, and Their Aggregates

Simple model of adsorption on external surface of carbon nanotubes—a new analytical approach basing on molecular simulation data

Contact Info

Product

Resources

About

Adsorption of Polar and Nonpolar Molecules on Isolated Cationic C₆₀, C₇₀, and Their Aggregates