Intermolecular Forces for the Interaction of H2 O–Graphtriyne Membrane: Contribution of Induction Effects

Among various carbon allotropes, graphynes are a class of two-dimensional nanosheets, analogous to graphene, that recently have been considered as ideal nanofilters for small gas molecules. In this work, the authors report molecular dynamics (MD) simulations of graphtriyne-H2 O system performed using refined potentials. Intermolecular forces are the key points that govern the adsorption dynamics of gaseous molecules on graphynes surfaces. In order to define the full intermolecular potentials, the Improved Lennard-Jones (ILJ) semi-empirical potential have been subsequently modified by adding an induction term (ind) to take into account the polarizability of H2 O molecules. Evaluation of the computational cost and the distribution of H2 O molecules over graphtriyne membrane have been assessed by comparing the intermolecular forces with and without inclusion of induction potential.