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arXiv · 2107.08904

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

Emília Valença Ferreira de Aragão·Noelia Faginas-Lago·Yusuf Bramastya Apriliyanto·Andrea Lombardi
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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.

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Emília Valença Ferreira de Aragão, Noelia Faginas-Lago, Yusuf Bramastya Apriliyanto, Andrea Lombardi. 2021-07-19. Gas Adsorption on Graphtriyne Membrane: Impact of the Induction Interaction Term on the Computational Cost. https://doi.org/10.1007/978-3-030-58820-5_38

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