INVESTIGATIONS OF CO2, CH4 AND N2 PHYSISORPTION IN SINGLE-WALLED SILICON CARBON NANOTUBES USING GCMC SIMULATION

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BAGHERINIA MOHAMMAD ALI; SHADMAN MUHAMMAD

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Paper Information

Journal: INTERNATIONAL NANO LETTERS (INL) Year:2014 | Volume:4 | Issue:1 Page(s): 1-10

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Title

INVESTIGATIONS OF CO2, CH4 AND N2 PHYSISORPTION IN SINGLE-WALLED SILICON CARBON NANOTUBES USING GCMC SIMULATION

Author(s)

BAGHERINIA MOHAMMAD ALI | SHADMAN MUHAMMAD | Issue Writer Certificate

Keywords

GCMC

ADSORPTION

SIC NANOTUBE

MOLECULAR SIMULATION

Abstract

In this paper, we report N2, CH4 and CO2 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 CO2>CH4>N2 and nanotubes’ order is (10, 10)<(20, 20)<(40, 40), while this order of adsorptivity of nanotubes will be inverted for N2 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.

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References

INSIGHTS FROM THEORETICAL CALCULATIONS ON STRUCTURE, DYNAMICS, PHASE BEHAVIOR AND HYDROGEN SORPTION IN NANOPOROUS METAL ORGANIC FRAMEWORKS

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APA: Copy

BAGHERINIA, MOHAMMAD ALI, & SHADMAN, MUHAMMAD. (2014). INVESTIGATIONS OF CO₂, CH₄ AND N₂ PHYSISORPTION IN SINGLE-WALLED SILICON CARBON NANOTUBES USING GCMC SIMULATION. INTERNATIONAL NANO LETTERS (INL), 4(1), 1-10. SID. https://sid.ir/paper/321459/en

Vancouver: Copy

BAGHERINIA MOHAMMAD ALI, SHADMAN MUHAMMAD. INVESTIGATIONS OF CO₂, CH₄ AND N₂ PHYSISORPTION IN SINGLE-WALLED SILICON CARBON NANOTUBES USING GCMC SIMULATION. INTERNATIONAL NANO LETTERS (INL)[Internet]. 2014;4(1):1-10. Available from: https://sid.ir/paper/321459/en

IEEE: Copy

MOHAMMAD ALI BAGHERINIA, and MUHAMMAD SHADMAN, “INVESTIGATIONS OF CO₂, CH₄ AND N₂ PHYSISORPTION IN SINGLE-WALLED SILICON CARBON NANOTUBES USING GCMC SIMULATION,” INTERNATIONAL NANO LETTERS (INL), vol. 4, no. 1, pp. 1–10, 2014, [Online]. Available: https://sid.ir/paper/321459/en

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