Assessing the Versatility of Molecular Modelling as a Strategy for Predicting Gas Adsorption Properties of Chalcogels - Archive ouverte HAL Accéder directement au contenu
Chapitre D'ouvrage Année : 2020

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

Carlo Massobrio
Mauro Boero
Guido Ori
  • Fonction : Auteur
  • PersonId : 750372
  • IdHAL : guido-ori

Résumé

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.
Fichier principal
Vignette du fichier
EMRSBook2019_Ori_18092019.pdf (1015.57 Ko) Télécharger le fichier
Origine : Fichiers produits par l'(les) auteur(s)

Dates et versions

hal-03036655 , version 1 (02-12-2020)

Identifiants

Citer

Irene Amiehe Amiehe Essomba, Carlo Massobrio, Mauro Boero, Guido Ori. Assessing the Versatility of Molecular Modelling as a Strategy for Predicting Gas Adsorption Properties of Chalcogels. Theory and Simulation in Physics for Materials Applications, pp.23-37, 2020, ⟨10.1007/978-3-030-37790-8_2⟩. ⟨hal-03036655⟩

Collections

GENCI SITE-ALSACE
23 Consultations
50 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More