2020/02/14 by Hind Aljaddani, Aljaddani, Hind, Silvina M. Gatica +1
Engineering · #Carbon Dioxide Capture Technologies #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Membrane Separation and Gas Transport #Phase Equilibria and Thermodynamics
paper · pdf · doi:10.48550/arxiv.2002.06230
openalex publication_date 2020/02/14 · openalex created_date 2022/07/26 · openalex updated_date 2026/07/28
We study numerically the adsorption of a mixture of CO2 and CH4 on a\ngraphite substrate covered by graphene nanoribbons (NRs). The NRs are flat and\nparallel to the graphite surface, at a variable distance ranging from 6 rA\nto 14 rA. We show that the NRs-graphite substrate acts as an effective\nfilter for CO2. Our study is based on Molecular Dynamics (MD) simulations.\nMethane is considered a spherical molecule, and carbon dioxide is represented\nas a linear rigid body. Graphite is modeled as a continuous material, while the\nNRs are approached atomistically. We observe that when the NRs are placed 6\n rA above the graphite surface, methane is blocked out, while CO2\nmolecules can diffuse and be collected in between the NRs and the graphite\nsurface. Consequently, the selectivity of CO2 is extremely high. We also\nobserve that the initial rate of adsorption of CO2 is much higher than\nCH4. Overall we show that the filter can be optimized by controlling the gap\nbetween NRs and the NRs-graphite separation.\n