We screen a wide selection of nano-porous materials with respect to CO2 capture from flue gas by employing the metric of parasitic energy designed to comprise the entire CCS process.

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Details of construction of interpenetrated systemsInterpenetrated versions of dia net structures were generated by duplicating the underlying net, and positioning the copy with a particular shift in the Cartesian axes with respect to the original. Periodic boundary conditions were preserved, and unit cell parameters were not altered. Practically, this process involved applying a 'shift' vector to each atom in the duplicate net, and translating the result back into the unit cell. Not all such shifts produce feasible structures, and in many cases, the two nets collide. Collisions were detected by comparing the bonding environments of each atom in the interpenetrated structure with their counterparts in the original structure. Any mismatch indicates the presence of undesired atoms of one net within bonding distance of the other. Bonding environments were determined by comparing pairwise, interatomic distances according to the following rule set: Si/Ge bonded to any atom if distance <= 2.5 Å  Else, any two atoms bonded if distance <= 1.9 Å  Else, hydrogen bonded to any atom if distance <= 1.3 Å Simulation detailsAdsorption performance of each PPN was analyzed on the grand canonical Monte Carlo (µ,V,T) ensemble (T = 295 K) with the Lennard-Jones (LJ) interaction model. 1 LJ interaction parameters for framework atoms were taken from the Dreiding force field 2 while the methane molecule was modeled using the united-atom approximation (single center) with LJ parameters from the TraPPE force field; 3 all employed LJ parameters are presented in Table S-1. LJ cross-interaction parameters were determined by the Lorentz-Berthelot mixing rules. 4 During simulation, the PPN structures were assumed to be rigid, with atoms fixed at their post-optimization crystallographic positions. Four unit cells are utilized to build the simulation box (2×2×1 cells in the a, b and c crystallographic axes respectively), and periodic boundary conditions were employed in three dimensions in order to simulate an infinite structure. A cutoff radius of 12.5 Å was applied to the LJ interactions, and the Peng-Robinson equation of state 5 was used to convert the chemical potentials (from simulation) to pressures (from experiments).

A novel recipe for lithium trapping over a POM/MOF hybrid composite to enhance carbon capture is presented

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