Flexible and Transferable ab Initio Force Field for Zeolitic Imidazolate Frameworks: ZIF-FF
Abstract
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.
- Publication Date:
- Research Org.:
- Univ. of Wisconsin, Madison, WI (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division
- OSTI Identifier:
- 1576982
- Grant/Contract Number:
- SC0014059
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
- Additional Journal Information:
- Journal Volume: 123; Journal Issue: 13; Journal ID: ISSN 1089-5639
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Weng, Tingting, and Schmidt, J. R. Flexible and Transferable ab Initio Force Field for Zeolitic Imidazolate Frameworks: ZIF-FF. United States: N. p., 2019.
Web. doi:10.1021/acs.jpca.8b12311.
Weng, Tingting, & Schmidt, J. R. Flexible and Transferable ab Initio Force Field for Zeolitic Imidazolate Frameworks: ZIF-FF. United States. https://doi.org/10.1021/acs.jpca.8b12311
Weng, Tingting, and Schmidt, J. R. Tue .
"Flexible and Transferable ab Initio Force Field for Zeolitic Imidazolate Frameworks: ZIF-FF". United States. https://doi.org/10.1021/acs.jpca.8b12311. https://www.osti.gov/servlets/purl/1576982.
@article{osti_1576982,
title = {Flexible and Transferable ab Initio Force Field for Zeolitic Imidazolate Frameworks: ZIF-FF},
author = {Weng, Tingting and Schmidt, J. R.},
abstractNote = {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.},
doi = {10.1021/acs.jpca.8b12311},
journal = {Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory},
number = 13,
volume = 123,
place = {United States},
year = {Tue Mar 05 00:00:00 EST 2019},
month = {Tue Mar 05 00:00:00 EST 2019}
}
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Works referenced in this record:
The Chemistry and Applications of Metal-Organic Frameworks
journal, August 2013
- Furukawa, H.; Cordova, K. E.; O'Keeffe, M.
- Science, Vol. 341, Issue 6149, p. 1230444-1230444
Hydrogen storage in metal–organic frameworks
journal, January 2009
- Murray, Leslie J.; Dincă, Mircea; Long, Jeffrey R.
- Chemical Society Reviews, Vol. 38, Issue 5, p. 1294-1314
Metal–organic frameworks for upgrading biogas via CO2 adsorption to biogas green energy
journal, January 2013
- Chaemchuen, Somboon; Kabir, Nawsad Alam; Zhou, Kui
- Chemical Society Reviews, Vol. 42, Issue 24
Metal–organic frameworks in mixed-matrix membranes for gas separation
journal, January 2012
- Tanh Jeazet, Harold B.; Staudt, Claudia; Janiak, Christoph
- Dalton Transactions, Vol. 41, Issue 46
Metal–organic framework membranes: from synthesis to separation application
journal, January 2014
- Qiu, Shilun; Xue, Ming; Zhu, Guangshan
- Chem. Soc. Rev., Vol. 43, Issue 16
Applications of metal–organic frameworks in heterogeneous supramolecular catalysis
journal, January 2014
- Liu, Jiewei; Chen, Lianfen; Cui, Hao
- Chemical Society Reviews, Vol. 43, Issue 16, p. 6011-6061
Metal-Organic Frameworks: Opportunities for Catalysis
journal, September 2009
- Farrusseng, David; Aguado, Sonia; Pinel, Catherine
- Angewandte Chemie International Edition, Vol. 48, Issue 41
Metal–organic frameworks as potential multi-carriers of drugs
journal, January 2013
- Rojas, Sara; Wheatley, Paul S.; Quartapelle-Procopio, Elsa
- CrystEngComm, Vol. 15, Issue 45
Metal–Organic Frameworks in Biomedicine
journal, September 2011
- Horcajada, Patricia; Gref, Ruxandra; Baati, Tarek
- Chemical Reviews, Vol. 112, Issue 2, p. 1232-1268
MOF positioning technology and device fabrication
journal, January 2014
- Falcaro, Paolo; Ricco, Raffaele; Doherty, Cara M.
- Chem. Soc. Rev., Vol. 43, Issue 16
Exceptional chemical and thermal stability of zeolitic imidazolate frameworks
journal, June 2006
- Park, K. S.; Ni, Z.; Cote, A. P.
- Proceedings of the National Academy of Sciences, Vol. 103, Issue 27, p. 10186-10191
Synthesis, Structure, and Carbon Dioxide Capture Properties of Zeolitic Imidazolate Frameworks
journal, January 2010
- Phan, Anh; Doonan, Christian J.; Uribe-Romo, Fernando J.
- Accounts of Chemical Research, Vol. 43, Issue 1, p. 58-67
In situ X-ray diffraction monitoring of a mechanochemical reaction reveals a unique topology metal-organic framework
journal, March 2015
- Katsenis, Athanassios D.; Puškarić, Andreas; Štrukil, Vjekoslav
- Nature Communications, Vol. 6, Issue 1
In Situ, Time-Resolved, and Mechanistic Studies of Metal–Organic Framework Nucleation and Growth
journal, February 2018
- Van Vleet, Mary J.; Weng, Tingting; Li, Xinyi
- Chemical Reviews, Vol. 118, Issue 7
Using molecular simulation to characterise metal–organic frameworks for adsorption applications
journal, January 2009
- Düren, Tina; Bae, Youn-Sang; Snurr, Randall Q.
- Chemical Society Reviews, Vol. 38, Issue 5, p. 1237-1247
Adsorption of CO 2 , CH 4 , and N 2 on Zeolitic Imidazolate Frameworks: Experiments and Simulations
journal, February 2010
- Pérez-Pellitero, Javier; Amrouche, Hedi; Siperstein, Flor R.
- Chemistry - A European Journal, Vol. 16, Issue 5
Ab Initio, Physically Motivated Force Fields for CO 2 Adsorption in Zeolitic Imidazolate Frameworks
journal, January 2012
- McDaniel, Jesse G.; Yu, Kuang; Schmidt, J. R.
- The Journal of Physical Chemistry C, Vol. 116, Issue 2
Robust, Transferable, and Physically Motivated Force Fields for Gas Adsorption in Functionalized Zeolitic Imidazolate Frameworks
journal, June 2012
- McDaniel, Jesse G.; Schmidt, J. R.
- The Journal of Physical Chemistry C, Vol. 116, Issue 26
Physically-Motivated Force Fields from Symmetry-Adapted Perturbation Theory
journal, February 2013
- McDaniel, Jesse G.; Schmidt, J. R.
- The Journal of Physical Chemistry A, Vol. 117, Issue 10
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
journal, December 1992
- Rappe, A. K.; Casewit, C. J.; Colwell, K. S.
- Journal of the American Chemical Society, Vol. 114, Issue 25, p. 10024-10035
DREIDING: a generic force field for molecular simulations
journal, December 1990
- Mayo, Stephen L.; Olafson, Barry D.; Goddard, William A.
- The Journal of Physical Chemistry, Vol. 94, Issue 26, p. 8897-8909
An all atom force field for simulations of proteins and nucleic acids: An All Atom Force Field
journal, April 1986
- Weiner, Scott J.; Kollman, Peter A.; Nguyen, Dzung T.
- Journal of Computational Chemistry, Vol. 7, Issue 2
Diffusion of CH4 and H2 in ZIF-8
journal, July 2011
- Hertäg, Loreen; Bux, Helge; Caro, Jürgen
- Journal of Membrane Science, Vol. 377, Issue 1-2
Force Field for Molecular Dynamics Computations in Flexible ZIF-8 Framework
journal, December 2011
- Zheng, Bin; Sant, Marco; Demontis, Pierfranco
- The Journal of Physical Chemistry C, Vol. 116, Issue 1
Characterization of the Thermodynamic Stability of Solvated Metal–Organic Framework Polymorphs Using Molecular Simulations
journal, September 2013
- Gee, Jason A.; Sholl, David S.
- The Journal of Physical Chemistry C, Vol. 117, Issue 40
Development of a force field for zeolitic imidazolate framework-8 with structural flexibility
journal, June 2012
- Hu, Zhongqiao; Zhang, Liling; Jiang, Jianwen
- The Journal of Chemical Physics, Vol. 136, Issue 24
Sorption-Induced Structural Transition of Zeolitic Imidazolate Framework-8: A Hybrid Molecular Simulation Study
journal, February 2013
- Zhang, Liling; Hu, Zhongqiao; Jiang, Jianwen
- Journal of the American Chemical Society, Vol. 135, Issue 9
Adsorption and Diffusion of CO 2 and CH 4 in Zeolitic Imidazolate Framework-8: Effect of Structural Flexibility
journal, April 2014
- Zhang, Liling; Wu, Gang; Jiang, Jianwen
- The Journal of Physical Chemistry C, Vol. 118, Issue 17
Molecular Simulation Studies of the Diffusion of Methane, Ethane, Propane, and Propylene in ZIF-8
journal, November 2015
- Krokidas, Panagiotis; Castier, Marcelo; Moncho, Salvador
- The Journal of Physical Chemistry C, Vol. 119, Issue 48
Fast and efficient optimization of Molecular Dynamics force fields for microporous materials: Bonded interactions via force matching
journal, October 2014
- Gabrieli, Andrea; Sant, Marco; Demontis, Pierfranco
- Microporous and Mesoporous Materials, Vol. 197
Systematic First Principles Parameterization of Force Fields for Metal−Organic Frameworks using a Genetic Algorithm Approach
journal, February 2009
- Tafipolsky, Maxim; Schmid, Rochus
- The Journal of Physical Chemistry B, Vol. 113, Issue 5
MOF-FF - A flexible first-principles derived force field for metal-organic frameworks
journal, March 2013
- Bureekaew, Sareeya; Amirjalayer, Saeed; Tafipolsky, Maxim
- physica status solidi (b), Vol. 250, Issue 6
An Accurate Force Field Model for the Strain Energy Analysis of the Covalent Organic Framework COF-102
journal, August 2008
- Schmid, Rochus; Tafipolsky, Maxim
- Journal of the American Chemical Society, Vol. 130, Issue 38
Prediction of Structure and Properties of Boron-Based Covalent Organic Frameworks by a First-Principles Derived Force Field
journal, February 2012
- Amirjalayer, Saeed; Snurr, Randall Q.; Schmid, Rochus
- The Journal of Physical Chemistry C, Vol. 116, Issue 7
Coarse graining of force fields for metal–organic frameworks
journal, January 2016
- Dürholt, Johannes P.; Galvelis, Raimondas; Schmid, Rochus
- Dalton Transactions, Vol. 45, Issue 10
Metal−Organic Frameworks as Sensors: A ZIF-8 Based Fabry−Pérot Device as a Selective Sensor for Chemical Vapors and Gases
journal, June 2010
- Lu, Guang; Hupp, Joseph T.
- Journal of the American Chemical Society, Vol. 132, Issue 23
Expanding Applications of Metal−Organic Frameworks: Zeolite Imidazolate Framework ZIF-8 as an Efficient Heterogeneous Catalyst for the Knoevenagel Reaction
journal, January 2011
- Tran, Uyen P. N.; Le, Ky K. A.; Phan, Nam T. S.
- ACS Catalysis, Vol. 1, Issue 2
[Zn(bim)2]�(H2O)1.67: A metal-organic open-framework with sodalite topology
journal, January 2003
- Huang, Xiaochun
- Chinese Science Bulletin, Vol. 48, Issue 15
Synthesis of ZIF-8 and ZIF-67 by Steam-Assisted Conversion and an Investigation of Their Tribological Behaviors
journal, December 2010
- Shi, Qi; Chen, Zhaofeng; Song, Zhengwei
- Angewandte Chemie International Edition, Vol. 50, Issue 3
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 49, Issue 20, p. 14251-14269
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996
- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010
- Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
- The Journal of Chemical Physics, Vol. 132, Issue 15
Molecular Dynamics Simulations on Gate Opening in ZIF-8: Identification of Factors for Ethane and Propane Separation
journal, June 2013
- Zheng, Bin; Pan, Yichang; Lai, Zhiping
- Langmuir, Vol. 29, Issue 28
Adsorption and Diffusion of Small Alcohols in Zeolitic Imidazolate Frameworks ZIF-8 and ZIF-90
journal, February 2013
- Gee, Jason A.; Chung, Jaeyub; Nair, Sankar
- The Journal of Physical Chemistry C, Vol. 117, Issue 6
Force field for ZIF-8 flexible frameworks: atomistic simulation of adsorption, diffusion of pure gases as CH 4 , H 2 , CO 2 and N 2
journal, January 2014
- Wu, Xuanjun; Huang, Jin; Cai, Weiquan
- RSC Adv., Vol. 4, Issue 32
Development and testing of a general amber force field
journal, January 2004
- Wang, Junmei; Wolf, Romain M.; Caldwell, James W.
- Journal of Computational Chemistry, Vol. 25, Issue 9
Improved Atoms-in-Molecule Charge Partitioning Functional for Simultaneously Reproducing the Electrostatic Potential and Chemical States in Periodic and Nonperiodic Materials
journal, July 2012
- Manz, Thomas A.; Sholl, David S.
- Journal of Chemical Theory and Computation, Vol. 8, Issue 8
Introducing DDEC6 atomic population analysis: part 1. Charge partitioning theory and methodology
journal, January 2016
- Manz, Thomas A.; Limas, Nidia Gabaldon
- RSC Advances, Vol. 6, Issue 53
Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995
- Plimpton, Steve
- Journal of Computational Physics, Vol. 117, Issue 1
A general forcefield for accurate phonon properties of metal–organic frameworks
journal, January 2016
- Bristow, Jessica K.; Skelton, Jonathan M.; Svane, Katrine L.
- Physical Chemistry Chemical Physics, Vol. 18, Issue 42
J. F. Nye. Physical Properties of Crystals. Clarendon Press — Oxford. First published in paperback with corrections and new material 1985. XVII + 329 p. £ 15.00. ISBN 0-19-851165-5
journal, December 1986
- Paufler, P.
- Crystal Research and Technology, Vol. 21, Issue 12
Explaining the mechanical mechanisms of zeolitic metal–organic frameworks: revealing auxeticity and anomalous elasticity
journal, January 2016
- Ryder, Matthew. R.; Tan, Jin-Chong
- Dalton Trans., Vol. 45, Issue 10
Exceptionally Low Shear Modulus in a Prototypical Imidazole-Based Metal-Organic Framework
journal, February 2012
- Tan, Jin-Chong; Civalleri, Bartolomeo; Lin, Chung-Cherng
- Physical Review Letters, Vol. 108, Issue 9
Pressure-Induced Amorphization and Porosity Modification in a Metal−Organic Framework
journal, December 2009
- Chapman, Karena W.; Halder, Gregory J.; Chupas, Peter J.
- Journal of the American Chemical Society, Vol. 131, Issue 48
Investigating the Pressure-Induced Amorphization of Zeolitic Imidazolate Framework ZIF-8: Mechanical Instability Due to Shear Mode Softening
journal, May 2013
- Ortiz, Aurélie U.; Boutin, Anne; Fuchs, Alain H.
- The Journal of Physical Chemistry Letters, Vol. 4, Issue 11
Temperature and Loading-Dependent Diffusion of Light Hydrocarbons in ZIF-8 as Predicted Through Fully Flexible Molecular Simulations
journal, December 2015
- Verploegh, Ross J.; Nair, Sankar; Sholl, David S.
- Journal of the American Chemical Society, Vol. 137, Issue 50
RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials
journal, February 2015
- Dubbeldam, David; Calero, Sofía; Ellis, Donald E.
- Molecular Simulation, Vol. 42, Issue 2
Amorphous Metal–Organic Frameworks
journal, April 2014
- Bennett, Thomas D.; Cheetham, Anthony K.
- Accounts of Chemical Research, Vol. 47, Issue 5
Reversible pressure-induced amorphization of a zeolitic imidazolate framework (ZIF-4)
journal, January 2011
- Bennett, Thomas D.; Simoncic, Petra; Moggach, Stephen A.
- Chemical Communications, Vol. 47, Issue 28
Ball-Milling-Induced Amorphization of Zeolitic Imidazolate Frameworks (ZIFs) for the Irreversible Trapping of Iodine
journal, April 2013
- Bennett, Thomas D.; Saines, Paul J.; Keen, David A.
- Chemistry - A European Journal, Vol. 19, Issue 22
Metal–Organic Frameworks as Efficient Materials for Drug Delivery
journal, September 2006
- Horcajada, Patricia; Serre, Christian; Vallet-Regí, María
- Angewandte Chemie International Edition, Vol. 45, Issue 36, p. 5974-5978
Amorphization of the prototypical zeolitic imidazolate framework ZIF-8 by ball-milling
journal, January 2012
- Cao, Shuai; Bennett, Thomas D.; Keen, David A.
- Chemical Communications, Vol. 48, Issue 63
Electrostatic Interactions Govern “Odd/Even” Effects in Water-Induced Gemini Surfactant Self-Assembly
journal, January 2017
- Mantha, Sriteja; McDaniel, Jesse G.; Perroni, Dominic V.
- The Journal of Physical Chemistry B, Vol. 121, Issue 3
Revelation of the Molecular Assembly of the Nanoporous Metal Organic Framework ZIF-8
journal, August 2011
- Moh, Pak Y.; Cubillas, Pablo; Anderson, Michael W.
- Journal of the American Chemical Society, Vol. 133, Issue 34
Surface and Stability Characterization of a Nanoporous ZIF-8 Thin Film
journal, June 2014
- Tian, Fangyuan; Cerro, Andrew M.; Mosier, Amber M.
- The Journal of Physical Chemistry C, Vol. 118, Issue 26
Unravelling surface and interfacial structures of a metal–organic framework by transmission electron microscopy
journal, February 2017
- Zhu, Yihan; Ciston, Jim; Zheng, Bin
- Nature Materials, Vol. 16, Issue 5
Works referencing / citing this record:
Design, Parameterization, and Implementation of Atomic Force Fields for Adsorption in Nanoporous Materials
journal, September 2019
- Dubbeldam, David; Walton, Krista S.; Vlugt, Thijs J. H.
- Advanced Theory and Simulations, Vol. 2, Issue 11