Tail-corrections in the molecular simulations of porous materials

K. M. Jablonka, D. Ongari, and B. Smit, Applicability of  J Chem Theory Comput  (2019) doi: 10.1021/acs.jctc.9b00586


Molecular simulations with periodic boundary conditions require to define a certain cutoff radius rc 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 rc 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.