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Intermolecular Forces for the Interaction of H\(_{2}\)O–Graphtriyne Membrane: Contribution of Induction Effects

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Computational Science and Its Applications – ICCSA 2021 (ICCSA 2021)

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Abstract

Among various carbon allotropes, graphynes are a class of two-dimensional nanosheets, analogous to graphene, that recently have been considered as ideal nanofilters for small gas molecules. In this work, the authors report molecular dynamics (MD) simulations of graphtriyne-H\(_{2}\)O system performed using refined potentials. Intermolecular forces are the key points that govern the adsorption dynamics of gaseous molecules on graphynes surfaces. In order to define the full intermolecular potentials, the Improved Lennard-Jones (ILJ) semi-empirical potential have been subsequently modified by adding an induction term (ind) to take into account the polarizability of H\(_{2}\)O molecules. Evaluation of the computational cost and the distribution of H\(_{2}\)O molecules over graphtriyne membrane have been assessed by comparing the intermolecular forces with and without inclusion of induction potential.

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Acknowledgements

N. F.-L and A. L. thank the MIUR and the University of Perugia for the financial support of the AMIS project through the “Dipartimenti di Eccellenza” program. N. F.-L also acknowledges the Fondo Ricerca di Base 2020 (RICBASE2020FAGINAS) del Dipartimento di Chimica, Biologia e Biotecnologie della Università di Perugia for financial support and the Herla Project for allocated computing time. 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

    Noelia Faginas-Lago & Andrea Lombardi

  2. Department of Chemistry, Indonesia Defense University, Kampus Unhan Komplek IPSC Sentul, 16810, Bogor, Indonesia

    Yusuf Bramastya Apriliyanto

  3. Master-tec srl, Via Sicilia 41, 06128, Perugia, Italy

    Noelia Faginas-Lago & Andrea Lombardi

Authors
  1. Noelia Faginas-Lago
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  2. Yusuf Bramastya Apriliyanto
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  3. Andrea Lombardi
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Corresponding author

Correspondence to Noelia Faginas-Lago .

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Editors and Affiliations

  1. University of Perugia, Perugia, Italy

    Osvaldo Gervasi

  2. University of Basilicata, Potenza, Potenza, Italy

    Beniamino Murgante

  3. Covenant University, Ota, Nigeria

    Sanjay Misra

  4. University of Cagliari, Cagliari, Italy

    Chiara Garau

  5. University of Cagliari, Cagliari, Italy

    Ivan Blečić

  6. Monash University, Clayton, VIC, Australia

    David Taniar

  7. 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

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Faginas-Lago, N., Apriliyanto, Y.B., Lombardi, A. (2021). Intermolecular Forces for the Interaction of H\(_{2}\)O–Graphtriyne Membrane: Contribution of Induction Effects. In: Gervasi, O., et al. Computational Science and Its Applications – ICCSA 2021. ICCSA 2021. Lecture Notes in Computer Science(), vol 12958. Springer, Cham. https://doi.org/10.1007/978-3-030-87016-4_32

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