10.1007/s40089-014-0095-6

Investigations of CO2, CH4 and N2 physisorption in single-walled silicon carbon nanotubes using GCMC simulation

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  • Mohammad Ali Bagherinia*1,
  • Muhammad Shadman2,
  1. Department of Chemistry, Faculty of Science, Lahijan Branch, Islamic Azad University, Lahijan, IR
  2. Department of Chemistry, Faculty of Science, University of Zanjan, Zanjan, IR
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Published in Issue 2014-02-25

How to Cite

Bagherinia, M. A., & Shadman, M. (2014). Investigations of CO2, CH4 and N2 physisorption in single-walled silicon carbon nanotubes using GCMC simulation. International Nano Letters, 4(1 (March 2014). https://doi.org/10.1007/s40089-014-0095-6
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Abstract

Abstract In this paper, we report N 2 , CH 4 and CO 2 adsorption in single-walled silicon carbon nanotubes (SiCNTs) using grand canonical Monte-Carlo and calculate the isosteric heat of gas adsorption. The results demonstrate that at ambient temperature and high pressure, gas adsorption in these nanotubes is in the order of CO 2  > CH 4  > N 2 and nanotubes’ order is (10,10) < (20,20) < (40,40), while this order of adsorptivity of nanotubes will be inverted for N 2 when the pressure is very low. Then, we fit our simulation results to Langmuir and Langmuir–Freundlich equations to illustrate the mechanism of gas adsorptivity. The fitting exhibits that the simulation data obtained are very close to Langmuir–Freundlich behavior, which emphasizes that the dominant adsorptivity has occurred in multi-layer adsorption. Moreover, the comparison between our simulation results and other reports, which studied these gases’ adsorption on different nanoporous materials, experimentally and theoretically, is presented to illustrate that SiCNTs still have the best gas adsorptivity ability at ambient temperature and low/high pressure.

Keywords

  • GCMC,
  • Adsorption,
  • SiC nanotube,
  • Molecular simulation
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