Grand Canonical Monte Carlo simulations of H2/N2 and H2/O2 mixtures in single-wall carbon nanotubes were carried out. All interactions were modelled via the Lennard-Jones potential. Armchair nanotubes were considered, with diameters ranging from 1.08 up to 5.42 nm. So-called room temperature was assumed (25 oC), whereas the pressure varied from 10 up to 1000 bars. The behaviour of individual mixture components (i.e., molecules) within the nanotubes and adsorption selectivities at different conditions was investigated.
B.03 Paper at an international scientific conference
COBISS.SI-ID: 21904167Grand Canonical Monte Carlo simulations of H2/N2 and H2/O2 mixtures in single-wall carbon nanotubes were carried out. Adsorbed molecules were modelled as spherical particles. The interaction potentials between different adsorbents were defined using the Lorentz-Berthelot combining rules. Simulations were performed using a computational volume that contains single carbon nanotube with periodic boundary conditions in the axial direction. So-called room temperature was assumed (25 oC), whereas the pressure varied from 10 up to 1000 bars.
B.06 Other
COBISS.SI-ID: 22155303