Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 123, Issue 13, Pages 3000-3012Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.8b12311
Keywords
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Funding
- Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy [DE-SC0014059]
- UW-Madison
- Wisconsin Alumni Research Foundation
- Wisconsin Institutes for Discovery
- National Science Foundation
- U.S. Department of Energy's Office of Science
- U.S. Department of Energy (DOE) [DE-SC0014059] Funding Source: U.S. Department of Energy (DOE)
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We have developed a transferable ab initio intramolecular force field for zeolitic imidazolate frameworks (ZIFs), ZIF-FF, that is capable of quantitatively describing the structural properties and relative stabilities of ZIFs. In contrast to nearly all prior force fields, ZIF-FF properly describes the relative stability of ZIF polymorphs, a crucial element in ZIF nucleation and crystal growth. Beginning with a general Amber force field (GAFF), Zn-related force field parameters were optimized against dispersion-corrected DFTcalculated properties using a genetic algorithm. We validated the resulting force field by examining bond and angle distributions, phonon density of states, mechanical properties, diffusion properties and via modeling a ZIF amorphization process. Furthermore, we find that ZIF-FF is transferable, successfully describing relative stability of various ZIF surface structures, as well as the densities of ZIFs with diverse functionalized linkers.
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