UC Berkeley

Molecular simulations with periodic boundary conditions require the definition of a certain cutoff radius, r_c, beyond which pairwise dispersion interactions are neglected. For the simulation of homogeneous phases the use of tail corrections is well-established, which 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 of whether tail corrections should be used in the modeling of heterogeneous systems. We show that for the adsorption of gases in a diverse set of nanoporous crystalline materials (zeolites, covalent organic frameworks, and metal-organic frameworks), tail corrections are a convenient choice to make the adsorption results less sensitive to the details of the truncation.