Bulletin of the American Physical Society
APS March Meeting 2020
Volume 65, Number 1
Monday–Friday, March 2–6, 2020; Denver, Colorado
Session X21: Surfaces, Interfaces, Solids
11:15 AM–1:27 PM,
Friday, March 6, 2020
Sponsoring Unit: DCP
Chair: George Thurston, Rochester Institute of Technology
Abstract: X21.00008 : Separation of Carbon Dioxide from Mixed Vapors by Blockage of Methane in Graphene Nanoribbons*
View Presentation Abstract
Hind h Aljaddani
We study numerically the adsorption of a mixture of CO2 and CH4 on a graphite substrate covered by graphene nanoribbons (NRs). The NRs are flat and parallel to the graphite surface, at a variable distance ranging from 0.6 nm to 1.4 nm. We show that the NRs- graphite substrate acts as an effective filter for CO2. Our study is based on Molecular Dynamics (MD) simulations. Methane is considered a spherical molecule and carbon dioxide is represented as a linear rigid body. Graphite is modeled as a continuous material, while the NRs are approached atomistically. We observe that when the NRs are placed 0.6 nm above the graphite sur- face, methane is blocked out, while CO2 molecules can diffuse and be collected in between the NRs and the graphite surface. Consequently, the selectivity of CO2 is extremely high. We also observe that the initial rate of adsorption of CO2 is much higher than CH4. Overall we show that the filter can be optimized by controlling the gap between NRs and the NRs-graphite separation.
*This work used the Extreme Science and Engineering Discovery Environment (XSEDE) through allocation TG-DMR180036.
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