A significant part of the cost for carbon capture and storage (CCS) is related to the compression of captured CO2 to its supercritical state, at 150 bar and typically 99% purity. These stringent conditions may however not always be necessary for specific cases of carbon capture and utilization (CCU). In this manuscript, we investigate how much the parasitic energy of an adsorbent-based carbon c...

The development of accurate force fields is vital for predicting adsorption in porous materials. Previously, we introduced a first principles-based transferable force field for CO2 adsorption in siliceous zeolites (Fang et al., J. Phys. Chem. C, 2012, 116, 10692). In this study, we extend our approach to CO2 adsorption in cationic zeolites which possess more complex structures. Na-exchanged zeo...

A direct comparison of quasielastic neutron scattering experimental measurements and molecular dynamics computer simulations is carried out for the first time for hydrogen and deuterium confined in the nanostructure of faujasite type zeolites at a temperature of 100 K, in order to investigate the dependence of sorption thermodynamics and sorbate dynamics on the sorbed phase concentration. The c...

1. Introduction Practical applications of zeolites and other nanoporous materials always involve at least two different components, but understanding of multicomponent diffusion in zeolites is limited and experimental data are scarce. The elements of the multicomponent Fickian diffusion tensor for a given system may depend on the total loading of adsorbed molecules, the adsorbed-phase compositi...