  We report an investigation by means of adsorption experiments and molecular
simulation of the behavior of a recently synthesized cationic metal-organic
framework. We used a combination of quantum chemistry calculations and
classical forcefield-based Grand Canonical Monte Carlo simulations to shed
light onto the localization of extra-framework halogenide anions in the
material. We also studied the adsorption of small gas molecules into the pores
of the material using molecular simulation and investigated the coadsorption of
binary gas mixtures.
