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

Review (2019)

Authors

David Dubbeldam Van ’t Hoff Institute of Molecular Sciences
Krista S. Walton Georgia Institute of Technology
T.J.H. Vlugt Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering
Sofía Calero University Pablo de Olavide
Research Group
Engineering Thermodynamics (Mechanical, Maritime and Materials Engineering) (TU Delft)
Zeolites Force fields Molecular simulation Metal-organic frameworks
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Published Date

2019

Language

English

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Faculty

Mechanical, Maritime and Materials Engineering

Department

Process and Energy

Research Group

Engineering Thermodynamics

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.