Computational Approaches to Zeolite-Based Adsorption Processes

Juan José Gutiérrez-Sevillano, Sofia Calero

Onderzoeksoutput: Hoofdstuk in Boek/Rapport/CongresprocedureHoofdstukAcademicpeer review

1 Citaat (Scopus)
1 Downloads (Pure)


Computational methods to calculate the properties of zeolites in gas adsorption and separation have proven to be a valuable complement to experimental work. Molecular simulation provides a molecular understanding of the mechanisms involved in the adsorption, desorption, and transport. The accuracy and reliability of the predictions depend on the models used for adsorbates and adsorbents, the force fields that describe the interaction, and the computational methods to calculate the properties. The selection of force fields and methods depends on the properties of the systems and on characteristics such as the flexibility of the framework, the hydrophobicity/hydrophilicity of the zeolite, the chirality, the silicon atom substitutions, the nature and concentration of extra framework cations, the composition of the guest gases, the measured property, etc. In this chapter, a brief description of the state of the art of molecular simulation applied to porous materials is provided, as well as a discussion of current challenges in the field.

Originele taal-2Engels
TitelNew Developments in Adsorption/Separation of Small Molecules by Zeolites
RedacteurenSusana Valencia, Fernando Rey
Aantal pagina's27
ISBN van elektronische versie978-3-030-63853-5
ISBN van geprinte versie978-3-030-63852-8, 978-3-030-63855-9
StatusGepubliceerd - 2 okt. 2020

Publicatie series

NaamStructure and Bonding
ISSN van geprinte versie0081-5993
ISSN van elektronische versie1616-8550


Duik in de onderzoeksthema's van 'Computational Approaches to Zeolite-Based Adsorption Processes'. Samen vormen ze een unieke vingerafdruk.

Citeer dit