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.
@article{arxiv.2107.08904,
title = {Gas Adsorption on Graphtriyne Membrane: Impact of the Induction Interaction Term on the Computational Cost},
author = {Emília Valença Ferreira de Aragão and Noelia Faginas-Lago and Yusuf Bramastya Apriliyanto and Andrea Lombardi},
journal= {arXiv preprint arXiv:2107.08904},
year = {2021}
}
Comments
12 pages, 2 figures. Preprint version submitted to LNCS (Springer) ICCSA2020