• Clean Technology
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• v.29 no.3
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• pp.217-226
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• 2023

The amount of hydrogen adsorbed in arrays of single walled carbon nanotubes (SWNTs) was studied as a function of nanotube diameter and distance between the nearest-neighbor nanotubes on square arrangements using a grand canonical Monte Carlo simulation. The influence of the geometry of a triangle array with the same diameters and distances was also studied. Hydrogen-carbon and hydrogen-hydrogen interactions were modeled with Lennard-Jones potentials for short range interactions and electrostatic interactions were added for hydrogen-hydrogen pairs to consider quantum contributions at low temperatures. At 194.5 K, Type I isotherms for large-diameter SWNTs and Type IV isotherms without hysteresis between adsorption and desorption processes for wider tube separations were observed. At 200 bars, the gravimetric hydrogen storage capacity of the SWNTs was reached or exceeded the US Department of Energy (DOE) target, but the volumetric capacity was about 70% of the DOE target. At 77 K, a two-step adsorption was observed, corresponding to a monolayer formation step followed by a condensation step. Hydrogen was adsorbed first to the inner surface of the nanotubes, then to the outer surface, intratubular space and the interstitial channels between the nanotube bundles. The simulation indicated that SWNTs of various diameters and distances in a wide range of configurations exceeded the DOE gravimetric and volumetric targets at under 1 bar.

• Journal of the Korean Society of Tobacco Science
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• v.25 no.1
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• pp.59-69
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• 2003

The adsorption characteristics of H$_2$S, NH$_3$and $CH_3$SH on the graphite carbon have been investigated using Grand Canonical Monte Carlo(GCMC) method with universal force field (UFF) and dreiding force field. Most of the activated carbons used in vapor phase adsorption have the micropore of 6$\AA$ to 20$\AA$ and the specific surface area of ca. 1000 m$^2$/g, as the result of $N_2$ adsorption by BET method. For the more efficient comparison, the activated carbons have been manipulated with different pore sizes. The adsorption characteristics of H$_2$S, NH$_3$and $CH_3$SH have been considered at various temperatures and pressures. The adsorption amount using Dreiding force field is predicted to be lower than that using UFF. As the temperature is going to high, the adsorption amount of adsorbates is decreased due to their vaporization. Considering the pore size effect, the adsorption characteristic depends on the adsorbate size, polarity and interaction between adsorbates, etc. At all cases employed in this study, NH$_3$ is barely adsorbed and $CH_3$SH is preferentially adsorbed on the graphite carbon. Our theoretical result is qualitatively good agreement with the experimental observation. However, there are some quantitative discrepancies depending on the functional groups and pore size distribution on the real activated carbons used in experiment.

• 한국신재생에너지학회:학술대회논문집
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• 2010.11a
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• pp.113.2-113.2
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• 2010

We report that the novel covalent organic frameworks (COFs) are capable of reversibly providing an extremely high uptake capacity of carbon dioxide and hydrogen at room temperature. These COFs are designed based on the multiscale simulations approach via the combination of ab initio calculations and force-field calculations. For this goal, we explore the adsorption sites of carbon dioxide and hydrogen on COFs, their porosity, as well as carbon dioxide adsorption isotherms. We identify the binding sites and energies of $CO_2$ on COFs using ab initio calculations and obtain the carbon dioxide adsorption isotherms using grand canonical ensemble Monte Carlo calculations. Moreover, the calculated adsorption isotherms are compared with the experimental values in order to build the reference model in describing the interactions between the $CO_2/H_2$ and the COFs and in predicting the $CO_2$ and $H_2$ adsorption isotherms of COFs. Finally, we design three new COFs, 2D COF-05, 3D COF-05 (ctn), and 3D COF-05 (bor), for the high capacity $CO_2/H_2$ and $H_2$ storage.