Analytical approachesNoble gas adsorption, although approximate, if carefully developed, can yield results that are comparable to the results from electronic structure calculations while taking much less computational time, in addition to providing many useful physical insights. In this work, we have assessed the reliability of two analytical approaches, the continuum and the atomistic approximations, in modeling the energetics of adsorption of a well-studied problem, the adsorption of noble gases on grapheneGraphene. Within the continuum approach, we model graphene as: (i) sheets of uniform surface density as well as (ii) sets of concentric rings of uniform line density. In the atomistic approachAtomistic approach, the sheets are represented by cluster-based model compounds. For both the continuum and atomistic approachesAtomistic approach, we use the 12-6 Lennard–Jones pair potential to describe the noble gas-grapheneGraphene interactions. A comparison of the results of the continuum and atomistic descriptions with results from electronic structure calculations reveals that the trends in the energetics are reproduced reasonably well by the two analytical approaches. We also define a new set of potential parameters for each of the gas atom-grapheneGraphene complexes using density functional theoryDensity Functional Theory (DFT) data, that are better suited to describe the interactions for large-scale simulations as we have demonstrated with a case study of multiple noble gas atom adsorption using particle swarm optimizationParticle Swarm Optimization (PSO), a well-established global optimization technique.