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WIREs Comput Mol Sci
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On flexible force fields for metal–organic frameworks: Recent developments and future prospects

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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
(a) Computing the elastic constants of isorecticular MOF series I (IRMOF‐1) from energy‐strain curves: Symmetric strain (in orange) and asymmetric strain (in green), (b) values as a function of polynomial fit range (the converged value is obtained for strains smaller than 1% here; the line denotes the value obtained from Equation 6). Inset shows the structure before and after applying the strain. (Reprinted with permission from Heinen, Burtch, Walton, and Dubbeldam. Copyright American Chemical Society.)
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Illustration of different flexibility behaviors reported in metal–organic frameworks (MOFs). (a) Negative thermal expansion in isorecticular MOF series I (IRMOF‐1), (b) breathing in MIL‐53(Cr), (c) swelling in MIL‐88D and (d) negative gas adsorption in DUT‐49
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Any movement from a large pore phase to a narrow pore phase can be described in terms of a parameter λ that ranges from 0 to 1 describing the progress of the transition. Using Umbrella sampling, the free energy barrier can be biased away
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Classically optimized DMOF with a = c = 15.483 Å and b = 19.283 Å (space group: I4/mcm). The DABCO linkers are along the b‐direction are in the staggered configuration
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Cluster models representing MIL‐53(Al) used in QuickFF. (Reprinted with permission from Vanduyfhuys, Verstraelen, Vandichel, Waroquier, and Van Speybroeck. Copyright American Chemical Society.)
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Molecular and Statistical Mechanics > Molecular Mechanics
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