About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Energy Technologies and CO2 Management: Resource Efficient Processes
|
| Presentation Title |
Selective CO2/N2 Separation in Bicontinuous Nanoporous Graphene: A Molecular Dynamics Study of a Resource-Efficient Physisorbent |
| Author(s) |
Li Yang, Paulo Branicio |
| On-Site Speaker (Planned) |
Li Yang |
| Abstract Scope |
Post-combustion CO2 capture requires sorbents with high uptake, strong selectivity, and low regeneration energy. Nanoporous carbon physisorbents are attractive because they avoid the thermal penalties of chemical sorbents, but their performance depends on pore structure and interfacial chemistry. Here, molecular dynamics simulations using the ReaxFF force field assess bicontinuous nanoporous graphene (BNG) as a selective CO2 sorbent over N2 at 300 K. Pure-component isotherms from 1 to 5 atm show adsorption capacity increasing monotonically with pressure, reaching 17.7 mmol g-1 for CO2. In binary CO2/N2 mixtures at 1 atm, BNG preferentially adsorbs CO2, with selectivity rising from 2.9 to 4.5 as the CO2 fraction increases from 20% to 50%. Local composition profiles identify favorable physisorption sites 3-4 Å from the graphene surface, with peak CO2 occupancy near 3.25 Å. These findings support BNG as a stable, energy-efficient platform for post-combustion CO2 management. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Energy Conversion and Storage, Modeling and Simulation |