Mechanical and adsorption properties of greenhouse gases filled carbon nanotubes
Abstract
We investigate the mechanical and adsorption properties of single-walled carbon nanotubes (SWCNTs) filled with greenhouse gases through Grand Canonical Monte Carlo (GCMC) and Molecular Dynamics (MD) simulations using a recently developed parameterization for the cross-terms of the Lenard-Jones (LJ) potential. Carbon nanotubes interact strongly with CO2 compared to CH4, resulting in a CO2-rich composition inside the nanotubes, with the proportion of CO2 decreasing as the diameter of the nanotubes increases. Contrarily, the smallest nanotubes showed a more even balance between CO2 and CH4 due to gas solidification. The gas does not affect the mechanical response of the nanotubes under tension, but under compression, it presents a complex relationship with the loading direction, nanotube's diameters, chirality, and to a minor extent, the gas composition. Filled zigzag nanotubes showed to be more stable in the presence of fillers, giving the best mechanical performance compared to the filled armchairs. The study confirms carbon nanotubes as effective means of separating CO2 from CH4, presenting good mechanical stability.
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