Molecular Simulations of Adsorption and Separation of H2S and N2 Mixture by Single Wall Carbon Nanotubes

doi:10.3969/j.issn.0251-0790.2012.04.027

Abstract

Abstract: Adsorption and separation of 1: 99(volume ratio) H₂S/N₂ mixture by single wall carbon nanotubes were studied using the grand canonical Monte Carlo(GCMC) method at a range of nanotube diameters, pressures and temperatures. It is demonstrated that the selectivity towards H₂S increases and then decreases with increasing nanotube diameter and the selectivity is highest for (11,0) carbon nanotube which is due to the synergy of geometry effect and energy effect. It is shown that under different operation conditions, the adsorption isotherm and selectivity can vary significantly. At 100 kPa, the amount of adsorbed of H₂S in (11,0) carbon nanotube and the selectivity towards H₂S firstly increase and then decrease with increasing temperatures. Moreover, at 300 K, with increasing pressures, the adsorbed amount of H₂S and the selectivity towards H₂S decrease. The simulation findings in this work would be helpful for the design and development of sulfur removal processes.

Key words: Adsorption, Separation, Carbon nanotube(CNT), Molecular simulation, Desulfurization

CLC Number:

O647.3

TrendMD:

QIAO Zhi-Wei, REN Shu-Hua, ZHOU Jian. Molecular Simulations of Adsorption and Separation of H₂S and N₂ Mixture by Single Wall Carbon Nanotubes[J]. Chem. J. Chinese Universities, 2012, 33(04): 800.

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Molecular Simulations of Adsorption and Separation of H₂S and N₂ Mixture by Single Wall Carbon Nanotubes

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