Molecular Simulations of CO_2/N_2/H_2O Gaseous Mixture Separation in Graphtriyne Membrane

摘要

Graphynes are porous derivatives of graphene that can be considered as ideal 2D nanofilters. Here, we investigate by theoretical methods graphtriyne single layer, proposing them as membranes featuring pores of subnanometer size suitable for CO_2/N_2/H_2O separation and CO_2 uptake. The potential energy surfaces, representing the intermolecu-lar interactions within the CO_2/N_2/H_2O gaseous mixtures and between the graphtriyne single layer and the molecules, have been formulated in an internally consistent way, by adopting potential models far more accurate than the traditional Lennard-Jones functions, routinely used to predict static and dynamical properties of matter.