Computational Approaches to Zeolite-Based Adsorption Processes

Juan José Gutiérrez-Sevillano, Sofia Calero

Research output: Chapter in Book/Report/Conference proceedingChapterAcademicpeer-review

2 Citations (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.

Original languageEnglish
Title of host publicationNew Developments in Adsorption/Separation of Small Molecules by Zeolites
EditorsSusana Valencia, Fernando Rey
Number of pages27
ISBN (Electronic)978-3-030-63853-5
ISBN (Print)978-3-030-63852-8, 978-3-030-63855-9
Publication statusPublished - 2 Oct 2020

Publication series

NameStructure and Bonding
ISSN (Print)0081-5993
ISSN (Electronic)1616-8550


  • Crystalline porous materials
  • IAST
  • Models
  • Molecular dynamics
  • Molecular simulation
  • Monte Carlo


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