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Molecular Simulations of CO\(_{2}\)/N\(_{2}\)/H\(_{2}\)O Gaseous Mixture Separation in Graphtriyne Membrane

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Book cover Computational Science and Its Applications – ICCSA 2019 (ICCSA 2019)

Part of the book series: Lecture Notes in Computer Science ((LNTCS,volume 11624))

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Abstract

Graphynes are porous derivatives of graphene that can be considered as ideal 2D nanofilters. Here, we investigate by theoretical methods graphtriyne single layer, proposing them as membranes featuring pores of subnanometer size suitable for CO\(_{2}\)/N\(_{2}\)/H\(_{2}\)O separation and CO\(_{2}\) uptake. The potential energy surfaces, representing the intermolecular interactions within the CO\(_{2}\)/N\(_{2}\)/H\(_{2}\)O gaseous mixtures and between the graphtriyne single layer and the molecules, have been formulated in an internally consistent way, by adopting potential models far more accurate than the traditional Lennard-Jones functions, routinely used to predict static and dynamical properties of matter.

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Acknowledgement

The authors thank MIUR and Perugia University for financial support through the AMIS project (“Dipartimenti di Eccellenza-2018–2022”). AL thanks the Italian MIUR for funding through the program PRIN 2015 (contract 2015F59J3R 002). AL and NFL also thanks the Dipartimento di Chimica, Biologia e Biotecnologie for funding under the program Fondo Ricerca di Base 2017. AL and NFL also thank the OU Supercomputing Center for Education & Research (OSCER) at the University of Oklahoma (OU) for allocated computing time. YBA thanks to the LCPQ - Université de Toulouse III for allocated computing time.

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Authors and Affiliations

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

    Noelia Faginas-Lago & Andrea Lombardi

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

    Yusuf Bramastya Apriliyanto

Authors
  1. Noelia Faginas-Lago
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  2. Yusuf Bramastya Apriliyanto
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  3. Andrea Lombardi
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Correspondence to Noelia Faginas-Lago .

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Editors and Affiliations

  1. Covenant University, Ota, Nigeria

    Sanjay Misra

  2. University of Perugia, Perugia, Italy

    Osvaldo Gervasi

  3. University of Basilicata, Potenza, Italy

    Beniamino Murgante

  4. Saint Petersburg State University, Saint Petersburg, Russia

    Elena Stankova

  5. Saint Petersburg State University, Saint Petersburg, Russia

    Vladimir Korkhov

  6. Polytechnic University of Bari, Bari, Italy

    Carmelo Torre

  7. University of Minho, Braga, Portugal

    Ana Maria A.C. Rocha

  8. Monash University, Clayton, VIC, Australia

    David Taniar

  9. Kyushu Sangyo University, Fukuoka, Japan

    Bernady O. Apduhan

  10. Polytechnic University of Bari, Bari, Italy

    Eufemia Tarantino

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Faginas-Lago, N., Apriliyanto, Y.B., Lombardi, A. (2019). Molecular Simulations of CO\(_{2}\)/N\(_{2}\)/H\(_{2}\)O Gaseous Mixture Separation in Graphtriyne Membrane. In: Misra, S., et al. Computational Science and Its Applications – ICCSA 2019. ICCSA 2019. Lecture Notes in Computer Science(), vol 11624. Springer, Cham. https://doi.org/10.1007/978-3-030-24311-1_27

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