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: 21904167Simulations of adsorption and diffusion of a ternary O2/N2/CO2 gas mixture in single-wall carbon nanotubes were performed. Rigid nanotubes of three different diameters were considered: 1.356 nm, 2.170 nm and 3.255 nm. A temperature of 298K was assumed, whereas the pressure assumed values from 1 to 100 bars. The behaviour of individual mixture components whitin the nanotubes was presented. The gas self-diffusivity in the narrowest nanotube was also determined.
B.03 Paper at an international scientific conference
COBISS.SI-ID: 22735143Non-equilibrium molecular dynamics simulations of the flow of an O2/N2/CO2 mixture through single-wall open-ended carbon nanotubes were performed. Interactions were modelled via the Lennard-Jones potential. Equilibrium configurations were established in the nanotubes by performing Grand Canonical Monte-Carlo simulations. The equilibration process simulated gas adsorption on the nanotube wall. The flow of the mixture was started by creating a higher molecular density at one tube end. Nanotubes with the folowing diameters were considered: 1.356 nm, 2.170 nm and 3.255 nm.
B.03 Paper at an international scientific conference
COBISS.SI-ID: 23791399