On flexible force fields for metal–organic frameworks: Recent developments and future prospects

• Published in: Wiley interdisciplinary reviews. Computational molecular science Vol. 8; no. 4; pp. e1363 - n/a
• Main Authors: Heinen, Jurn, Dubbeldam, David
• Format: Journal Article
• Language: English
• Published: Hoboken, USA Wiley Periodicals, Inc 01.07.2018
• Subjects: flexible force fields; metal‐organic frameworks; modeling; parameterizing; metal‐organic frameworks; modeling; flexible force fields; parameterizing
• ISSN: 1759-0876; 1759-0884
• DOI: 10.1002/wcms.1363

Classical force field simulations can be used to study structural, diffusion, and adsorption properties of metal–organic frameworks (MOFs). To account for the dynamic behavior of the material, parameterization schemes have been developed to derive force constants and the associated reference values by fitting on ab initio energies, vibrational frequencies, and elastic constants. Here, we review recent developments in flexible force field models for MOFs. Existing flexible force field models are generally able to reproduce the majority of experimentally observed structural and dynamic properties of MOFs. The lack of efficient sampling schemes for capturing stimuli‐driven phase transitions, however, currently limits the full predictive potential of existing flexible force fields from being realized. This article is categorized under: Structure and Mechanism > Computational Materials Science Molecular and Statistical Mechanics > Molecular Mechanics Classical force field simulations, relying on user‐defined interaction potentials, have been used intensively to study flexibility in metal‐organic frameworks. Structural and dynamic experimental properties are generally well reproduced.