Tail-corrections in the molecular simulations of porous materials

Molecular simulations with periodic boundary conditions require to define a certain cutoff radius r_c beyond which pairwise dispersion interactions are neglected. For the simulation of homogeneous phases it is well-established to use tail-corrections, that can remedy this truncation of the potential. These corrections are built under the assumption that beyond r_c the radial distribution function, g(r), is equal to one. In this work we shed some light on the discussion whether tail-corrections should be used in the modelling of heterogeneous systems. We show that for the adsorption of gasses in a diverse set of nanoporous crystalline materials (zeolites, Covalent Organic Frameworks (COFs), and Metal Organic Frameworks (MOFs)), tail-corrections are a convenient choice to make the adsorption results less sensitive to the details of the truncation.