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

TL;DR

This study investigates how adding an induction interaction term to the Lennard-Jones potential affects the computational cost of simulating gas adsorption on graphtriyne membranes, using CO2 and other gases as test cases.

Contribution

The paper introduces an extended Lennard-Jones potential with an induction term and analyzes its impact on computational efficiency in gas adsorption simulations.

Findings

Adding the induction term increases computational cost.

The modified potential provides more accurate interaction modeling.

Potential improvements for simulation efficiency are discussed.

Abstract

Graphynes are a family of porous carbon allotropes that are viewed as ideal 2D nanofilters. In this present work, the authors have modified the Improved Lennard-Jones (ILJ) semi-empirical potential used in the previous works by adding the induction term (iind) to define the full interaction. The evaluation of the computational cost was done comparing ILJ vs ILJ-iind and analyzing the adsorption of 1 gas (CO2) and a small mixture of gases containing CO2, N2 and H2O. The computational time of the different calculations is compared and possible improvements of the potential models are discussed.