Flexible and Transferable ab Initio Force Field for Zeolitic Imidazolate Frameworks: ZIF-FF

Weng, Tingting; Schmidt, J. R.

doi:10.1021/acs.jpca.8b12311

Title: Flexible and Transferable ab Initio Force Field for Zeolitic Imidazolate Frameworks: ZIF-FF

Journal Article · Tue Mar 05 00:00:00 EST 2019 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/acs.jpca.8b12311· OSTI ID:1576982

Weng, Tingting ^[1];

^[1]

Univ. of Wisconsin-Madison, Madison, WI (United States)

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 DFT-calculated 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. Moreover, 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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Research Organization:: Univ. of Wisconsin, Madison, WI (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division

Grant/Contract Number:: SC0014059

OSTI ID:: 1576982

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Vol. 123, Issue 13; ISSN 1089-5639

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 18 works

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