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

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Computational Science and Its Applications – ICCSA 2020 (ICCSA 2020)

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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 (CO\(_{2}\)) and a small mixture of gases containing CO\(_{2}\), N\(_{2}\) and H\(_{2}\)O. The computational time of the different calculations is compared and possible improvements of the potential models are discussed.

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Acknowledgements

This project has received funding from the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska Curie grant agreement No 811312 for the project “Astro-Chemical Origins” (ACO). E. V. F. A thanks the Herla Project (http://hscw.herla.unipg.it) - Università degli Studi di Perugia for allocated computing time. N. F.-L and A. L. thanks MIUR and the University of Perugia for the financial support of the AMIS project through the “Dipartimenti di Eccellenza” programme. N. F.-L and A. L. also acknowledges the Fondo Ricerca di Base 2017 (RICBASE2017BALUCANI) del Dipartimento di Chimica, Biologia e Biotecnologie della Università di Perugia for financial support. A. L. acknowledges financial support from MIUR PRIN 2015 (contract 2015F59J3R 002).

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Authors and Affiliations

  1. Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, 06123, Perugia, Italy

    Emília Valença Ferreira de Aragão, Noelia Faginas-Lago & Andrea Lombardi

  2. Master-up srl, Via Sicilia 41, 06128, Perugia, Italy

    Emília Valença Ferreira de Aragão

  3. Department of Chemistry, Bogor Agricultural University, Jl Tanjung Kampus IPB Dramaga, 16680, Bogor, Indonesia

    Yusuf Bramastya Apriliyanto

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  1. Emília Valença Ferreira de Aragão
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  2. Noelia Faginas-Lago
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Correspondence to Emília Valença Ferreira de Aragão .

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  1. University of Perugia, Perugia, Italy

    Osvaldo Gervasi

  2. University of Basilicata, Potenza, Potenza, Italy

    Beniamino Murgante

  3. Chair- Center of ICT/ICE, Covenant University, Ota, Nigeria

    Sanjay Misra

  4. University of Cagliari, Cagliari, Italy

    Chiara Garau

  5. University of Cagliari, Cagliari, Italy

    Ivan Blečić

  6. Clayton School of Information Technology, Monash University, Clayton, VIC, Australia

    David Taniar

  7. Department of Information Science, Kyushu Sangyo University, Fukuoka, Japan

    Bernady O. Apduhan

  8. University of Minho, Braga, Portugal

    Ana Maria A. C. Rocha

  9. Polytechnic University of Bari, Bari, Italy

    Eufemia Tarantino

  10. Polytechnic University of Bari, Bari, Italy

    Carmelo Maria Torre

  11. Department of Neurology, University of Massachusetts Medical School, Worcester, MA, USA

    Yeliz Karaca

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de Aragão, E.V.F., Faginas-Lago, N., Apriliyanto, Y.B., Lombardi, A. (2020). Gas Adsorption on Graphtriyne Membrane: Impact of the Induction Interaction Term on the Computational Cost. In: Gervasi, O., et al. Computational Science and Its Applications – ICCSA 2020. ICCSA 2020. Lecture Notes in Computer Science(), vol 12255. Springer, Cham. https://doi.org/10.1007/978-3-030-58820-5_38

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