In this paper, we adopt boththe Lennard-Jones potential and the mean field theory to determine themolecular interactions between carbon dioxide and the double layered graphenes.In addition, we employ a modified van der Waals equation which takes into accountthe multi-scale effect in the absorption regime todeduce the gravimetric uptakeof carbon dioxide between graphene sheets. We show that the full absorptionoccurs at rather low external pressure at low temperatures while this happensat roughly 0.2bar at room temperature. The current methodology has the merit ofrapid computational times and producing deductive results in comparison to theusual MD simulations.For graphene sheets of a separation of 10 Å, the maximumgravimetric uptake could reach 13.3 wt.%.
|Number of pages||4|
|Journal||Advanced Materials Research|
|Publication status||Published - Dec 2014|
- Lennard-Jones Potential
- Mean Field Theory