Table 1 Comparison of computational effort for brute force search versus GA.

ΔN1 is the CO2 working capacity, Embedded Image is the CO2/H2 selectivity, and APS is the adsorbent performance score, as defined in Eqs. 1 to 3. The number of GCMC simulations for the GA search corresponds to the number of simulations carried out up to 10 generations.

MethodFitness
measure
Number of GCMC
simulations
Relative computational
time (%)
Brute
force
51,163100
GAΔN13400.66
Embedded Image3220.63
APS2680.52