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Assessing the Versatility of Molecular Modelling as a Strategy for Predicting Gas Adsorption Properties of Chalcogels

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Theory and Simulation in Physics for Materials Applications

Part of the book series: Springer Series in Materials Science ((SSMATERIALS,volume 296))

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Abstract

Modelling gas adsorption of porous materials is nowadays an undeniable necessary in order to complement experiment findings with the purpose to enrich our fundamental understanding of adsorption mechanisms as well as develop better performing materials for gas mixture separation. In this contribution, we explore the possibility to use first-principles molecular dynamics (FPMD) and grand canonical Monte Carlo (GCMC) simulations to target the gas adsorption of disordered nanoporous chalcogenides (i.e. chalcogels). This computational scheme allows us to take advantage of the ability of FPMD to accurately describe the structure and bonding of the disordered nature of chalcogels as well as the potential of GCMC to model the adsorption mechanisms of porous networks. We assess the versatility of such scheme by evaluating the role of pore size, chemical stoichiometry and composition for multiple chalcogenide-based systems on nitrogen adsorption isotherms.

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Acknowledgements

We acknowledge the Pôle HPC and Equipex quip@Meso at the University of Strasbourg and the Grand Equipement National de Calcul Intensif (GENCI) under allocation DARI-A0060807670. G.O. acknowledges the Seed Money program of Eucor—The European Campus (project MEDIA) for financial support.

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Authors and Affiliations

  1. Institut de Physique et de Chimie des Matériaux de Strasbourg UMR 7504, Université de Strasbourg - CNRS, 23 rue du Loess, BP43, 67034, Strasbourg Cedex 2, France

    Iréné Berenger Amiehe Essomba, Carlo Massobrio, Mauro Boero & Guido Ori

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  1. Iréné Berenger Amiehe Essomba
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  2. Carlo Massobrio
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Correspondence to Guido Ori .

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Editors and Affiliations

  1. CARMA, School of Mathematical and Physical Sciences, The University of Newcastle, Callaghan, NSW, Australia

    Elena V. Levchenko

  2. SPEC, CEA, CNRS, Université Paris-Saclay, Gif-sur-Yvette, France

    Yannick J. Dappe

  3. IPCMS, CNRS, University of Strasbourg, Strasbourg, France

    Guido Ori

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Amiehe Essomba, I.B., Massobrio, C., Boero, M., Ori, G. (2020). Assessing the Versatility of Molecular Modelling as a Strategy for Predicting Gas Adsorption Properties of Chalcogels. In: Levchenko, E., Dappe, Y., Ori, G. (eds) Theory and Simulation in Physics for Materials Applications. Springer Series in Materials Science, vol 296. Springer, Cham. https://doi.org/10.1007/978-3-030-37790-8_2

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