Design, parameterization, and implementation of atomic force fields for adsorption in nanoporous materials

David Dubbeldam, Krista S. Walton, Thijs J.H. Vlugt, Sofia Calero

Research output: Contribution to journalReview articleScientificpeer-review

9 Citations (Scopus)

Abstract

Molecular simulations are an excellent tool to study adsorption and diffusion in nanoporous materials. Examples of nanoporous materials are zeolites, carbon nanotubes, clays, metal-organic frameworks (MOFs), covalent organic frameworks (COFs) and zeolitic imidazolate frameworks (ZIFs). The molecular confinement these materials offer has been exploited in adsorption and catalysis for almost 50 years. Molecular simulations have provided understanding of the underlying shape selectivity, and adsorption and diffusion effects. Much of the reliability of the modeling predictions depends on the accuracy and transferability of the force field. However, flexibility and the chemical and structural diversity of MOFs add significant challenges for engineering force fields that are able to reproduce experimentally observed structural and dynamic properties. Recent developments in design, parameterization, and implementation of force fields for MOFs and zeolites are reviewed.

Original languageEnglish
Article number1900135
Number of pages62
JournalAdvanced Theory and Simulations
Volume2
Issue number11
DOIs
Publication statusPublished - 2019

Keywords

  • force fields
  • metal-organic frameworks
  • molecular simulation
  • zeolites

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