Molecular Simulation of Fluid Adsorption in Buckytubes

Maddox, Michael W.; Gubbins, Keith E.

doi:10.1021/la00010a059

Cited by 122 publications

(94 citation statements)

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“…Grand canonical Monte Carlo (GCMC) simulation is a powerful tool to understand molecular behavior and structure in nanopores. It has been used to evaluate and estimate the unique behaviors of simple molecules such as N 2 , Ar, and 2 ISRN Nanotechnology CH 4 adsorbed in nanopores [16][17][18][19][20][21][22][23][24]. However, molecular simulation of a cyclic hydrocarbon is much more difficult because of its complexity.…”

Section: Introductionmentioning

confidence: 99%

Local Ordered Structure of Propylene Carbonate in Slit-Shaped Carbon Nanopores by GCMC Simulation

Ohba

Kaneko

Kanoh

2011

ISRN Nanotechnology

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An electric double-layer capacitor (EDLC) has high potential for storing electrical energy at a high power density. It was reported that a narrow nanopore system provides higher performance of EDLCs. In such a system, propylene carbonate (PC) is generally used as a solvent in EDLCs. Hence, the structure of PC in the slit-shaped carbon nanopores should be investigated to reveal the EDLC mechanism. In this paper, grand canonical Monte Carlo simulation of PC adsorbed in nanopores was performed to elucidate molecular-level understanding of the influence of PC on the EDLC performance. PC molecules have a highly ordered structure and longer intermolecular distances in nanopores of a pore width less than 0.7 nm. Thus, the highly ordered and low-density structure formation of the adsorbed PC molecules in narrow nanopores provides a permeation path for electrolytes through nanopores, indicating high-performance EDLCs.

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Section: Introductionmentioning

confidence: 99%

Local Ordered Structure of Propylene Carbonate in Slit-Shaped Carbon Nanopores by GCMC Simulation

Ohba

Kaneko

Kanoh

2011

ISRN Nanotechnology

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“…The probability of attempts of changing a system state by creation, annihilation, and rotation and displacement (the latter one is connected with the change in angular orientation) were equal to: 1/3, 1/3, 1/6 and 1/6. Simulation studies of nitrogen adsorption in carbon nanotubes can be performed assuming a spherical model (Alain et al 2000;Kotsalis et al 2004;Kowalczyk et al 2005;Maddox and Gubbins 1995;Ohba and Kaneko 2002;Ohba et al 2007;Wongkoblap et al 2009;Yin et al 1999) but if nitrogen molecules are confined in nanotubes the assumed shape of molecules is important and nitrogen should be modeled as a diatomic molecule (Arab et al 2004;Arora et al 2004;Arora and Sandler 2005, 2007a, 2007bJiang and Sandler 2003;Khan and Ayappa 1998;Müller 2008;Paredes et al 2003;Wongkoblap et al 2009;Zhang et al 2008). To test the importance of molecular shape, both potential models (spherical and diatomic) were used by Wongkoblap et al (2009) in computer simulation.…”

Section: Gcmc Simulations Of Adsorption On Carbon Nanotubesmentioning

confidence: 99%

“…The process of N 2 adsorption in carbon nanotubes has been modeled since the middle of the 1990s (Maddox and Gubbins 1995). It should be noted that more and more complicated models reproducing the structure of real carbon nanotubes (i.e.…”

Section: Introductionmentioning

confidence: 99%

“…It should be noted that more and more complicated models reproducing the structure of real carbon nanotubes (i.e. from ideal cylinders (Arora et al 2004;Arora and Sandler 2005;Gauden et al 2009;Harris 2009;Khan and Ayappa 1998;Kotsalis et al 2004;Kowalczyk et al 2005;Maddox and Gubbins 1995;Müller 2008;Ohba and Kaneko 2002;Terzyk et al 2008;Zhang et al 2008) to bundles (Alain et al 2000;Arab et al 2004;Furmaniak et al 2008aFurmaniak et al , 2009aHarris 2009;Sandler 2003, 2004;Paredes et al 2003;Wongkoblap et al 2009;Yin et al 1999) and tubes with defects Sandler 2007a, 2007b;Furmaniak et al 2009a;Gauden et al 2009;Harris 2009;Terzyk et al 2008;Zhang et al 2008)) have been applied. On the other hand, despite the complex structure of carbon nanotubes confirmed by the analysis of experimental data (mutual position of nanotubes in the bundle, defects, an unavoidable by-products of a typical nanotube growth process i.e.…”

Section: Introductionmentioning

confidence: 99%

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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

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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

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“…Their hollow and layered nanosized structures make them a good candidate as adsorbers. Recently, MWCNTs have been characterized as efficient adsorbents with a capacity that surpasses that of activated carbon [8,9]. Considerable attention has focused on adsorption by CNTs of contaminants such as dioxin [10], Zn 2+ [11], Pb 2+ [12], Cd 2+ , Cu 2+ [13], trihalomethanes [14], cadmium [15], and Ni(II) [16].…”

Section: Introductionmentioning

confidence: 99%

Removal Elements from an Industrial Wastewater of Refinery at Different Temperatures using CNTs

2015

IJSR

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This study describes the adsorption capability and treatment efficiency of Al-Dora refinery wastewater treatment unit using multiwall carbon nanotubes (MWCNTs). A divalent heavy metal ions (cobalt, lead, copper), oil content, total suspended solids (TSS), nitrate oxides (NO 3, NO 2 ), chemical oxygen demand (COD) and trihalomethanes (THMs) were selected as a field case study in this research. The adsorption characteristics of elements on the adsorption behaviour towards MWCNTs from wastewater of Al-Dora refinery at different temperatures (25, 3o, 40, 50, 60,70 o C) were studied. The higher adsorption capacity was found to be around 11±0.1 mg g 1 for oil and THMs at 50 ᵒC. For heavy metals removal cobalt was found higher percentage removal compared to other ions (lead and copper) which is about 60%, while the percentage removal of COD, nitrate and TSS was 97%, 83% and 73%, respectively. This research approved the high efficiency and unique properties of the carbon-based nanomaterials as promising industrial wastewater treatment technology.

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Molecular Simulation of Fluid Adsorption in Buckytubes

Cited by 122 publications

References 0 publications

Local Ordered Structure of Propylene Carbonate in Slit-Shaped Carbon Nanopores by GCMC Simulation

Local Ordered Structure of Propylene Carbonate in Slit-Shaped Carbon Nanopores by GCMC Simulation

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

Removal Elements from an Industrial Wastewater of Refinery at Different Temperatures using CNTs

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