Design, Parameterization, and Implementation of Atomic Force Fields for Adsorption in Nanoporous Materials

David Dubbeldam (Corresponding author), Krista S. Walton, Thijs J.H. Vlugt, Sofia Calero

Onderzoeksoutput: Bijdrage aan tijdschriftArtikel recenserenpeer review

9 Citaten (Scopus)

Samenvatting

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.

Originele taal-2Engels
Artikelnummer1900135
TijdschriftAdvanced Theory and Simulations
Volume2
Nummer van het tijdschrift11
DOI's
StatusGepubliceerd - 1 nov 2019
Extern gepubliceerdJa

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