Carbon dioxide capture using multi-walled carbon nanotubes

D. Drikakis, N. Asproulis, D. Mantzalis

Research output: Contribution to journalArticlepeer-review


This paper concerns an investigation of CO2 adsorption from multi-walled carbon nanotubes (MWCNTs). Molecular dynamics simulations have been performed to examine the effects of the inter-tube and inner radius MWCNTs variations on the CO2 adsorption. The CO2 layering arrangements are examined for a broad spectrum of armchair and zigzag double-walled and MWCNTs for pressures ranging from 5 to 20 bar, at 300 K. The simulations reveal a non-linear adsorption and layering behaviour of CO2 within the MWCNTs. The diffusion exhibits a multi-stage mechanism, which is dependent on the width of the pore and the CO2 loadings. It is shown that CO2 molecules remain aligned parallel to the tube axis for all pressure values examined. The results reveal that the combination of central radius and intertube distance between consecutive solid walls are important geometrical factors influencing the performance of the CO2 adsorption. Furthermore, the desorption of CO2 from MWCNTs has also been investigated for different temperatures.

Original languageEnglish
Pages (from-to)3981-3993
Number of pages13
JournalJournal of Computational and Theoretical Nanoscience
Issue number10
Publication statusPublished - 1 Oct 2015


  • Carbon Capture
  • Carbon Nanotubes
  • Molecular Dynamics


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