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Development of Heterogeneous Enantioselective Catalysts using Chiral Metal-Organic Frameworks MOFs
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On flexible force fields for metal-organic frameworks: Recent developments and future prospects.

Jurn Heinen1, David Dubbeldam1

  • 1Van 't Hoff Institute for Molecular Sciences University of Amsterdam Amsterdam The Netherlands.

Wiley Interdisciplinary Reviews. Computational Molecular Science
|July 17, 2018
PubMed
Summary
This summary is machine-generated.

Flexible force fields enhance simulations of metal-organic frameworks (MOFs), accurately predicting structural and dynamic properties. Improved sampling methods are needed to fully realize their predictive power for phase transitions.

Keywords:
flexible force fieldsmetal‐organic frameworksmodelingparameterizing

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Area of Science:

  • Computational Materials Science
  • Molecular and Statistical Mechanics

Background:

  • Classical force fields are vital for simulating metal-organic frameworks (MOFs) properties like diffusion and adsorption.
  • Parameterization schemes derive force constants from ab initio calculations for dynamic material behavior.

Purpose of the Study:

  • To review recent advancements in flexible force field models for MOFs.
  • To highlight the capabilities and limitations of current flexible force field models.

Main Methods:

  • Review of existing literature on flexible force field models for MOFs.
  • Analysis of parameterization schemes based on ab initio energies, vibrational frequencies, and elastic constants.

Main Results:

  • Flexible force field models generally reproduce experimentally observed structural and dynamic properties of MOFs.
  • Current models demonstrate significant progress in simulating MOF behavior.

Conclusions:

  • Flexible force fields show promise for MOF simulations but require enhanced sampling schemes.
  • Overcoming sampling limitations is crucial for unlocking the full predictive potential of MOF flexible force fields, especially for stimuli-driven phase transitions.