2018
DOI: 10.1002/wcms.1363
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On flexible force fields for metal–organic frameworks: Recent developments and future prospects

Abstract: 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 … Show more

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Cited by 62 publications
(59 citation statements)
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References 181 publications
(261 reference statements)
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“…As mentioned, the low-frequency modes determine large scale framework flexibility [31,32] and are responsible for structural rearrangement as a function of external stimuli. [20]…”
Section: Normal Mode Analysismentioning
confidence: 99%
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“…As mentioned, the low-frequency modes determine large scale framework flexibility [31,32] and are responsible for structural rearrangement as a function of external stimuli. [20]…”
Section: Normal Mode Analysismentioning
confidence: 99%
“…[2] Heinen et al propose to fit the parameters of the hinges of MOFs on DFT derived elastic constants. [20,337] It is the hinges that determine the mechanical behavior and modeling these correctly is vital. The fourth-rank elastic tensor  is related to the second-rank stress and strain tensors via Hooke's law [245] = ∑ …”
Section: Elastic Constantsmentioning
confidence: 99%
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“…However, progress is underway in the development of (i) transferable, accurate intra-host force fields for MOFs (e.g., UFF4MOF, 51 MOF-FF, 52 BTW-FF 53 ) and tools to automatically generate intrahost force field input files for simulation software, 54 (ii) automated procedures to generate intrahost force fields from ab initio calculations (QuickFF 55,56 ), and (iii) efficient algorithms to simulate their flexibility. 57 Clearly, databases of crystal structures of MOFs are a prerequisite for the highthroughput computational screening of MOFs for adsorption-based applications. The accuracy of the crystal structure is imperative, as simulated gas adsorption can be sensitive to the crystal structure assumed.…”
Section: Structural Modelingmentioning
confidence: 99%