The goal of this proposal is to investigate the nature of the guest-host interactions in novel porous carbide-derived carbon (CDC) using TOSCA. The advantage of porous carbons as hydrogen storage materials are availability, fast adsorption-desorption kinetics, low weight and chemical stability. The results reported in the literature show the hydrogen storage capacity scattered over several orders of magnitude in between 0.2 and 10 wt.% depending on the storage parameters. In our study we intend to investigate the impact of the pore size and the pressure on the guest-host interactions. The advantage of chosen materials is the narrow pore size distribution (fig.1) that can be fine-tuned between 0.8 and 10 nm. In addition to application goals such materials offer almost unique opportunity to deal as ideal model systems for hydrogen confinement in the same interaction potential.