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Graphynes are a family of porous carbon allotropes that are viewed as ideal2D nanofilters. In this present work, the authors have modified the ImprovedLennard-Jones (ILJ) semi-empirical potential used in the previous works byadding the induction term (iind) to define the full interaction. The evaluationof the computational cost was done comparing ILJ vs ILJ-iind and analyzing theadsorption of 1 gas (CO2) and a small mixture of gases containing CO2, N2 andH2O. The computational time of the different calculations is compared andpossible improvements of the potential models are discussed.

Gas Adsorption on Graphtriyne Membrane: Impact of the Induction Interaction Term on the Computational Cost