Modelling of framework materials at multiple scales: current practices and open questions - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences Année : 2019

Modelling of framework materials at multiple scales: current practices and open questions

Résumé

The last decade has seen an explosion of the family of framework materials and their study, from both the experimental and computational points of view. We propose here a short highlight of the current state of methodologies for modelling framework materials at multiple scales, putting together a brief review of new methods and recent endeavours in this area, as well as outlining some of the open challenges in this field. We will detail advances in atomistic simulation methods, the development of material databases and the growing use of machine learning for the prediction of properties. This article is part of the theme issue ‘Mineralomimesis: natural and synthetic frameworks in science and technology’.
Fichier principal
Vignette du fichier
postprint.pdf (815.66 Ko) Télécharger le fichier
Origine Fichiers produits par l'(les) auteur(s)
Loading...

Dates et versions

hal-02167757 , version 1 (28-06-2019)

Identifiants

Citer

Guillaume Fraux, Siwar Chibani, François-Xavier Coudert. Modelling of framework materials at multiple scales: current practices and open questions. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 2019, 377 (2149), pp.20180220. ⟨10.1098/rsta.2018.0220⟩. ⟨hal-02167757⟩
63 Consultations
211 Téléchargements

Altmetric

Partager

Gmail Mastodon Facebook X LinkedIn More