It should be noted that GCMC simulations including the co-adsorption of N2 indicate that its presence does not have a major impact on CE uptake. Real-world scenarios, however, would typically involve the adsorption of CEs from complex gas mixtures, where competitive adsorption of other species is likely to affect the attainable CE adsorption capacities. Such issues, which will depend on the specific composition of the gas feed in a given setting, should be addressed in future experimental and computational studies. One aspect that is of particular importance is the co-adsorption of water, which is ubiquitous and often strongly adsorbed due to its large dipole moment. While perfect all-silica zeolites are hydrophobic, the presence of defects tends to increase the hydrophilicity, thus promoting the competitive adsorption of water. Inclusion of such defects and of co-adsorbed water molecules would constitute an interesting task for future molecular simulation studies. Additional challenges arise when considering the adsorption from aqueous solution, rather than from the gas phase, in molecular simulations. In a recent study focusing on 1,4-dioxane adsorption in zeolites, a gauge cell MC approach was employed to model the adsorption from aqueous solution in the parts per billion (ppb) range. It could be very interesting to exploit this approach in simulations of CE adsorption from water.