Molecular dynamics simulation of framework flexibility effects on noble gas diffusion in HKUST-1 and ZIF-8

Parkes, Marie V.; Demir, Hakan; Teich-McGoldrick, Stephanie L.; Sholl, David S.; Greathouse, Jeffery A.; Allendorf, Mark D.

doi:10.1016/j.micromeso.2014.03.027

Title: Molecular dynamics simulation of framework flexibility effects on noble gas diffusion in HKUST-1 and ZIF-8

Journal Article · Fri Mar 28 00:00:00 EDT 2014 · Microporous and Mesoporous Materials

DOI:https://doi.org/10.1016/j.micromeso.2014.03.027· OSTI ID:1140960

Parkes, Marie V. ^[1]; Demir, Hakan ^[2]; Teich-McGoldrick, Stephanie L. ^[1]; Sholl, David S. ^[2]; Greathouse, Jeffery A. ^[1]; Allendorf, Mark D. ^[3]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Georgia Inst. of Technology, Atlanta, GA (United States). School of Chemical & Biomolecular Engineering
Sandia National Lab. (SNL-CA), Livermore, CA (United States)

Molecular dynamics simulations were used to investigate trends in noble gas (Ar, Kr, Xe) diffusion in the metal-organic frameworks HKUST-1 and ZIF-8. Diffusion occurs primarily through inter-cage jump events, with much greater diffusion of guest atoms in HKUST-1 compared to ZIF-8 due to the larger cage and window sizes in the former. We compare diffusion coefficients calculated for both rigid and flexible frameworks. For rigid framework simulations, in which the framework atoms were held at their crystallographic or geometry optimized coordinates, sometimes dramatic differences in guest diffusion were seen depending on the initial framework structure or the choice of framework force field parameters. When framework flexibility effects were included, argon and krypton diffusion increased significantly compared to rigid-framework simulations using general force field parameters. Additionally, for argon and krypton in ZIF-8, guest diffusion increased with loading, demonstrating that guest-guest interactions between cages enhance inter-cage diffusion. No inter-cage jump events were seen for xenon atoms in ZIF-8 regardless of force field or initial structure, and the loading dependence of xenon diffusion in HKUST-1 is different for rigid and flexible frameworks. Diffusion of krypton and xenon in HKUST-1 depends on two competing effects: the steric effect that decreases diffusion as loading increases, and the “small cage effect” that increases diffusion as loading increases. Finally, a detailed analysis of the window size in ZIF-8 reveals that the window increases beyond its normal size to permit passage of a (nominally) larger krypton atom.

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Research Organization:: Sandia National Lab. (SNL-CA), Livermore, CA (United States); Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1140960

Report Number(s):: SAND2014-1906J; PII: S138718111400153X

Journal Information:: Microporous and Mesoporous Materials, Vol. 194; ISSN 1387-1811

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 66 works

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References (64)

Metal–Organic Frameworks for Separations Li, Jian-Rong; Sculley, Julian; Zhou, Hong-Cai Chemical Reviews, Vol. 112, Issue 2, p. 869-932 https://doi.org/10.1021/cr200190s	journal	September 2011
Recent advances on simulation and theory of hydrogen storage in metal–organic frameworks and covalent organic frameworks Han, Sang Soo; Mendoza-Cortés, José L.; Goddard III, William A. Chemical Society Reviews, Vol. 38, Issue 5 https://doi.org/10.1039/b802430h	journal	January 2009
Progress, Opportunities, and Challenges for Applying Atomically Detailed Modeling to Molecular Adsorption and Transport in Metal−Organic Framework Materials Keskin, Seda; Liu, Jinchen; Rankin, Rees B. Industrial & Engineering Chemistry Research, Vol. 48, Issue 5 https://doi.org/10.1021/ie800666s	journal	March 2009
Can Metal-Organic Framework Materials Play a Useful Role in Large-Scale Carbon Dioxide Separations? Keskin, Seda; van Heest, Timothy M.; Sholl, David S. ChemSusChem, Vol. 3, Issue 8 https://doi.org/10.1002/cssc.201000114	journal	August 2010
Molecular simulations for energy, environmental and pharmaceutical applications of nanoporous materials: from zeolites, metal–organic frameworks to protein crystals Jiang, Jianwen; Babarao, Ravichandar; Hu, Zhongqiao Chemical Society Reviews, Vol. 40, Issue 7 https://doi.org/10.1039/c0cs00128g	journal	January 2011
Carbon dioxide capture-related gas adsorption and separation in metal-organic frameworks Li, Jian-Rong; Ma, Yuguang; McCarthy, M. Colin Coordination Chemistry Reviews, Vol. 255, Issue 15-16 https://doi.org/10.1016/j.ccr.2011.02.012	journal	August 2011
Carbon Dioxide Capture in Metal–Organic Frameworks Sumida, Kenji; Rogow, David L.; Mason, Jarad A. Chemical Reviews, Vol. 112, Issue 2, p. 724-781 https://doi.org/10.1021/cr2003272	journal	September 2011
Structure–property relationships of porous materials for carbon dioxide separation and capture Wilmer, Christopher E.; Farha, Omar K.; Bae, Youn-Sang Energy & Environmental Science, Vol. 5, Issue 12, p. 9849-9856 https://doi.org/10.1039/c2ee23201d	journal	January 2012
Molecular Dynamics Simulations of Breathing MOFs: Structural Transformations of MIL-53(Cr) upon Thermal Activation and CO ₂ Adsorption Salles, Fabrice; Ghoufi, Aziz; Maurin, Guillaume Angewandte Chemie International Edition, Vol. 47, Issue 44 https://doi.org/10.1002/anie.200803067	journal	October 2008
Adsorption and Separation of Noble Gases by IRMOF-1: Grand Canonical Monte Carlo Simulations Greathouse, Jeffery A.; Kinnibrugh, Tiffany L.; Allendorf, Mark D. Industrial & Engineering Chemistry Research, Vol. 48, Issue 7 https://doi.org/10.1021/ie801294n	journal	April 2009
Influence of Framework Flexibility on the Adsorption Properties of Hydrocarbons in the Zeolite Silicalite Vlugt, Thijs J. H.; Schenk, Merijn The Journal of Physical Chemistry B, Vol. 106, Issue 49 https://doi.org/10.1021/jp0263931	journal	December 2002
Modeling Adsorption and Self-Diffusion of Methane in LTA Zeolites: The Influence of Framework Flexibility García-Sánchez, A.; Dubbeldam, D.; Calero, S. The Journal of Physical Chemistry C, Vol. 114, Issue 35 https://doi.org/10.1021/jp1059215	journal	August 2010
The importance of lattice flexibility for the migration of ethane in ZIF-8: Molecular dynamics simulations Chokbunpiam, T.; Chanajaree, R.; Saengsawang, O. Microporous and Mesoporous Materials, Vol. 174 https://doi.org/10.1016/j.micromeso.2012.12.047	journal	July 2013
Force Field Validation for Molecular Dynamics Simulations of IRMOF-1 and Other Isoreticular Zinc Carboxylate Coordination Polymers Greathouse, Jeffery A.; Allendorf, Mark D. The Journal of Physical Chemistry C, Vol. 112, Issue 15 https://doi.org/10.1021/jp076853w	journal	April 2008
Using molecular simulation to characterise metal–organic frameworks for adsorption applications Düren, Tina; Bae, Youn-Sang; Snurr, Randall Q. Chemical Society Reviews, Vol. 38, Issue 5, p. 1237-1247 https://doi.org/10.1039/b803498m	journal	January 2009
Large-scale screening of hypothetical metal–organic frameworks Wilmer, Christopher E.; Leaf, Michael; Lee, Chang Yeon Nature Chemistry, Vol. 4, Issue 2, p. 83-89 https://doi.org/10.1038/nchem.1192	journal	November 2011
High xenon/krypton selectivity in a metal-organic framework with small pores and strong adsorption sites Bae, Youn-Sang; Hauser, Brad G.; Colón, Yamil J. Microporous and Mesoporous Materials, Vol. 169 https://doi.org/10.1016/j.micromeso.2012.11.013	journal	March 2013
Computational screening of metal-organic frameworks for xenon/krypton separation Ryan, Patrick; Farha, Omar K.; Broadbelt, Linda J. AIChE Journal, Vol. 57, Issue 7 https://doi.org/10.1002/aic.12397	journal	September 2010
Thermodynamic analysis of Xe/Kr selectivity in over 137 000 hypothetical metal–organic frameworks Sikora, Benjamin J.; Wilmer, Christopher E.; Greenfield, Michael L. Chemical Science, Vol. 3, Issue 7 https://doi.org/10.1039/c2sc01097f	journal	January 2012
Screening metal–organic frameworks for selective noble gas adsorption in air: effect of pore size and framework topology Parkes, Marie V.; Staiger, Chad L.; Perry IV, John J. Physical Chemistry Chemical Physics, Vol. 15, Issue 23 https://doi.org/10.1039/c3cp50774b	journal	January 2013
Efficient Calculation of Diffusion Limitations in Metal Organic Framework Materials: A Tool for Identifying Materials for Kinetic Separations Haldoupis, Emmanuel; Nair, Sankar; Sholl, David S. Journal of the American Chemical Society, Vol. 132, Issue 21 https://doi.org/10.1021/ja1023699	journal	June 2010
Predicting Noble Gas Separation Performance of Metal Organic Frameworks Using Theoretical Correlations Gurdal, Yeliz; Keskin, Seda The Journal of Physical Chemistry C, Vol. 117, Issue 10 https://doi.org/10.1021/jp312838v	journal	February 2013
Atomically Detailed Modeling of Metal Organic Frameworks for Adsorption, Diffusion, and Separation of Noble Gas Mixtures Gurdal, Yeliz; Keskin, Seda Industrial & Engineering Chemistry Research, Vol. 51, Issue 21 https://doi.org/10.1021/ie300766s	journal	May 2012
Self-Diffusion Studies in CuBTC by PFG NMR and MD Simulations Wehring, M.; Gascon, J.; Dubbeldam, D. The Journal of Physical Chemistry C, Vol. 114, Issue 23 https://doi.org/10.1021/jp102212w	journal	May 2010
Recent developments in the molecular modeling of diffusion in nanoporous materials Dubbeldam, D.; Snurr, R. Q. Molecular Simulation, Vol. 33, Issue 4-5 https://doi.org/10.1080/08927020601156418	journal	April 2007
Diffusion of CH4 and H2 in ZIF-8 Hertäg, Loreen; Bux, Helge; Caro, Jürgen Journal of Membrane Science, Vol. 377, Issue 1-2 https://doi.org/10.1016/j.memsci.2011.01.019	journal	July 2011
Zeolitic imidazolate frameworks for separation of binary mixtures of CO2, CH4, N2 and H2: A computer simulation investigation Battisti, Anna; Taioli, Simone; Garberoglio, Giovanni Microporous and Mesoporous Materials, Vol. 143, Issue 1 https://doi.org/10.1016/j.micromeso.2011.01.029	journal	August 2011
A Molecular Dynamics investigation of the influence of framework flexibility on self-diffusivity of ethane in Zn(tbip) frameworks Seehamart, K.; Nanok, T.; Krishna, R. Microporous and Mesoporous Materials, Vol. 125, Issue 1-2 https://doi.org/10.1016/j.micromeso.2009.01.020	journal	October 2009
Investigating the reasons for the significant influence of lattice flexibility on self-diffusivity of ethane in Zn(tbip) Seehamart, K.; Nanok, T.; Kärger, J. Microporous and Mesoporous Materials, Vol. 130, Issue 1-3 https://doi.org/10.1016/j.micromeso.2009.10.017	journal	May 2010
Molecular dynamics investigation of the self-diffusion of binary mixture diffusion in the metal-organic framework Zn(tbip) accounting for framework flexibility Seehamart, K.; Chmelik, C.; Krishna, R. Microporous and Mesoporous Materials, Vol. 143, Issue 1 https://doi.org/10.1016/j.micromeso.2011.02.018	journal	August 2011
Molecular Dynamics Simulation of Benzene Diffusion in MOF-5: Importance of Lattice Dynamics Amirjalayer, Saeed; Tafipolsky, Maxim; Schmid, Rochus Angewandte Chemie International Edition, Vol. 46, Issue 3 https://doi.org/10.1002/anie.200601746	journal	January 2007
Breathing Transitions in MIL-53(Al) Metal-Organic Framework Upon Xenon Adsorption Boutin, Anne; Springuel-Huet, Marie-Anne; Nossov, Andrei Angewandte Chemie International Edition, Vol. 48, Issue 44 https://doi.org/10.1002/anie.200903153	journal	September 2009
Exceptional Negative Thermal Expansion in Isoreticular Metal–Organic Frameworks Dubbeldam, David; Walton, Krista S.; Ellis, Donald E. Angewandte Chemie International Edition, Vol. 46, Issue 24 https://doi.org/10.1002/anie.200700218	journal	June 2007
A force field for dynamic Cu-BTC metal-organic framework Zhao, Lei; Yang, Qingyuan; Ma, Qintian Journal of Molecular Modeling, Vol. 17, Issue 2 https://doi.org/10.1007/s00894-010-0720-x	journal	April 2010
Force Field for Molecular Dynamics Computations in Flexible ZIF-8 Framework Zheng, Bin; Sant, Marco; Demontis, Pierfranco The Journal of Physical Chemistry C, Vol. 116, Issue 1 https://doi.org/10.1021/jp209463a	journal	December 2011
Thermal conductivity of metal-organic framework 5 (MOF-5): Part I. Molecular dynamics simulations Huang, B. L.; McGaughey, A. J. H.; Kaviany, M. International Journal of Heat and Mass Transfer, Vol. 50, Issue 3-4, p. 393-404 https://doi.org/10.1016/j.ijheatmasstransfer.2006.10.002	journal	February 2007
Quantifying Large Effects of Framework Flexibility on Diffusion in MOFs: CH ₄ and CO ₂ in ZIF-8 Haldoupis, Emmanuel; Watanabe, Taku; Nair, Sankar ChemPhysChem, Vol. 13, Issue 15 https://doi.org/10.1002/cphc.201200529	journal	July 2012
Efficient and Accurate Methods for Characterizing Effects of Framework Flexibility on Molecular Diffusion in Zeolites: CH ₄ Diffusion in Eight Member Ring Zeolites Awati, Rohan V.; Ravikovitch, Peter I.; Sholl, David S. The Journal of Physical Chemistry C, Vol. 117, Issue 26 https://doi.org/10.1021/jp402959t	journal	June 2013
Metal-Organic Frameworks with Exceptionally High Methane Uptake: Where and How is Methane Stored? Wu, Hui; Simmons, Jason M.; Liu, Yun Chemistry - A European Journal, Vol. 16, Issue 17 https://doi.org/10.1002/chem.200902719	journal	March 2010
Effects of Functionalization, Catenation, and Variation of the Metal Oxide and Organic Linking Units on the Low-Pressure Hydrogen Adsorption Properties of Metal−Organic Frameworks Rowsell, Jesse L. C.; Yaghi, Omar M. Journal of the American Chemical Society, Vol. 128, Issue 4, p. 1304-1315 https://doi.org/10.1021/ja056639q	journal	February 2006
Selective gas adsorption and separation in metal–organic frameworks Li, Jian-Rong; Kuppler, Ryan J.; Zhou, Hong-Cai Chemical Society Reviews, Vol. 38, Issue 5, p. 1477-1504 https://doi.org/10.1039/b802426j	journal	January 2009
Opening the Gate: Framework Flexibility in ZIF-8 Explored by Experiments and Simulations Fairen-Jimenez, D.; Moggach, S. A.; Wharmby, M. T. Journal of the American Chemical Society, Vol. 133, Issue 23 https://doi.org/10.1021/ja202154j	journal	June 2011
Unexpected Molecular Sieving Properties of Zeolitic Imidazolate Framework-8 Zhang, Chen; Lively, Ryan P.; Zhang, Ke The Journal of Physical Chemistry Letters, Vol. 3, Issue 16 https://doi.org/10.1021/jz300855a	journal	July 2012
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations Rappe, A. K.; Casewit, C. J.; Colwell, K. S. Journal of the American Chemical Society, Vol. 114, Issue 25, p. 10024-10035 https://doi.org/10.1021/ja00051a040	journal	December 1992
Molecular chemisorption on open metal sites in Cu3(benzenetricarboxylate)2: A spatially periodic density functional theory study Watanabe, Taku; Sholl, David S. The Journal of Chemical Physics, Vol. 133, Issue 9 https://doi.org/10.1063/1.3479041	journal	September 2010
Hydrogen Storage in a Prototypical Zeolitic Imidazolate Framework-8 Wu, Hui; Zhou, Wei; Yildirim, Taner Journal of the American Chemical Society, Vol. 129, Issue 17 https://doi.org/10.1021/ja0691932	journal	May 2007
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Semiempirical GGA-type density functional constructed with a long-range dispersion correction Grimme, Stefan Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799 https://doi.org/10.1002/jcc.20495	journal	January 2006
Algorithms and tools for high-throughput geometry-based analysis of crystalline porous materials Willems, Thomas F.; Rycroft, Chris H.; Kazi, Michaeel Microporous and Mesoporous Materials, Vol. 149, Issue 1 https://doi.org/10.1016/j.micromeso.2011.08.020	journal	February 2012
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
A Chemically Functionalizable Nanoporous Material [Cu₃(TMA)₂(H₂O)₃]_n Chui, Stephen S.-Y.; Lo, Samuel M.-F.; Charmant, Jonathan P. H. Science, Vol. 283, Issue 5405, p. 1148-1150 https://doi.org/10.1126/science.283.5405.1148	journal	February 1999
Exceptional chemical and thermal stability of zeolitic imidazolate frameworks Park, K. S.; Ni, Z.; Cote, A. P. Proceedings of the National Academy of Sciences, Vol. 103, Issue 27, p. 10186-10191 https://doi.org/10.1073/pnas.0602439103	journal	June 2006
Object-oriented Programming Paradigms for Molecular Modeling Gupta, Amit; Chempath, Shaji; Sanborn, Martin J. Molecular Simulation, Vol. 29, Issue 1 https://doi.org/10.1080/0892702031000065719	journal	January 2003
Molecular Dynamics Simulations of Self-Diffusivities, Corrected Diffusivities, and Transport Diffusivities of Light Gases in Four Silica Zeolites To Assess Influences of Pore Shape and Connectivity Skoulidas, Anastasios I.; Sholl, David S. The Journal of Physical Chemistry A, Vol. 107, Issue 47 https://doi.org/10.1021/jp0354301	journal	November 2003
Estimation of Error in the Diffusion Coefficient from Molecular Dynamics Simulations ^† Chitra, R.; Yashonath, S. The Journal of Physical Chemistry B, Vol. 101, Issue 27 https://doi.org/10.1021/jp9703059	journal	July 1997
Self-Diffusion and Transport Diffusion of Light Gases in Metal-Organic Framework Materials Assessed Using Molecular Dynamics Simulations Skoulidas, Anastasios I.; Sholl, David S. The Journal of Physical Chemistry B, Vol. 109, Issue 33 https://doi.org/10.1021/jp051771y	journal	August 2005
Molecular Dynamics Simulations of Gas Diffusion in Metal−Organic Frameworks: Argon in CuBTC Skoulidas, Anastasios I. Journal of the American Chemical Society, Vol. 126, Issue 5 https://doi.org/10.1021/ja039215+	journal	January 2004
DREIDING: a generic force field for molecular simulations Mayo, Stephen L.; Olafson, Barry D.; Goddard, William A. The Journal of Physical Chemistry, Vol. 94, Issue 26, p. 8897-8909 https://doi.org/10.1021/j100389a010	journal	December 1990
A transition-state theory approach to adsorbate dynamics at arbitrary loadings Tunca, Canan; Ford, David M. The Journal of Chemical Physics, Vol. 111, Issue 6 https://doi.org/10.1063/1.479552	journal	August 1999
Modeling Cage-to-Cage Dynamics of Adsorbates at Arbitrary Loadings with Dynamically Corrected Transition-State Theory Tunca, Canan; Ford, David M. The Journal of Physical Chemistry B, Vol. 106, Issue 42 https://doi.org/10.1021/jp026375j	journal	September 2002
Carbon Dioxide and Methane Transport in DDR Zeolite: Insights from Molecular Simulations into Carbon Dioxide Separations in Small Pore Zeolites Jee, Sang Eun; Sholl, David S. Journal of the American Chemical Society, Vol. 131, Issue 22 https://doi.org/10.1021/ja901483e	journal	June 2009
Diffusion in porous crystalline materials Krishna, Rajamani Chemical Society Reviews, Vol. 41, Issue 8 https://doi.org/10.1039/c2cs15284c	journal	January 2012
Modeling flexibility in metal–organic frameworks: Comparison between Density-Functional Tight-Binding and Universal Force Field approaches for bonded interactions Garberoglio, Giovanni; Taioli, Simone Microporous and Mesoporous Materials, Vol. 163 https://doi.org/10.1016/j.micromeso.2012.07.026	journal	November 2012
Capillary condensation in a disordered mesoporous medium: a grand canonical Monte Carlo study Pellenq, R. J. -M.; Levitz, P. E. Molecular Physics, Vol. 100, Issue 13 https://doi.org/10.1080/00268970210129265	journal	July 2002

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