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

Autor:	de Aragão, Emília Valença Ferreira, Faginas-Lago, Noelia, Apriliyanto, Yusuf Bramastya, Lombardi, Andrea
Rok vydání:	2021
Předmět:	Physics - Chemical Physics
Druh dokumentu:	Working Paper
DOI:	10.1007/978-3-030-58820-5_38
Popis:	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. Comment: 12 pages, 2 figures. Preprint version submitted to LNCS (Springer) ICCSA2020
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/2107.08904 Zobrazit plný text záznamu View this record from Arxiv