Simulating Enhanced Methane Deliverable Capacity of Guest Responsive Pores in Intrinsically Flexible MOFs

Witman, Matthew; Wright, Bradley; Smit, Berend

doi:10.1021/acs.jpclett.9b02449

Title: Simulating Enhanced Methane Deliverable Capacity of Guest Responsive Pores in Intrinsically Flexible MOFs

Journal Article · Wed Sep 18 00:00:00 EDT 2019 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.9b02449· OSTI ID:1772939

^[1]; Wright, Bradley ^[1];

^[2]

Univ. of California, Berkeley, CA (United States)
Univ. of California, Berkeley, CA (United States); Ecole Polytechnique Federale Lausanne (Switzerland)

In this work, a novel computational procedure, based on the principles of flat-histogram Monte Carlo, is developed for facile prediction of the adsorption thermodynamics of intrinsically flexible adsorbents. We then demonstrate how an accurate prediction of methane deliverable capacity in a metal–organic framework (MOF) with significant intrinsic flexibility requires use of such a method. Dynamic side chains in the framework respond to methane adsorbates and reorganize to exhibit a more conducive pore space at high adsorbate densities while simultaneously providing a less conducive pore space at low adsorbate densities. This “responsive pore” MOF achieves ~20% higher deliverable capacity than if the framework were rigid and elucidates a strategy for designing high deliverable capacity MOFs in the future.

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Research Organization:: Sandia National Lab. (SNL-CA), Livermore, CA (United States); Energy Frontier Research Centers (EFRC) (United States). Center for Gas Separations (CGS)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC04-94AL85000; SC0001015

OSTI ID:: 1772939

Report Number(s):: SAND2021-3153J; 694833

Journal Information:: Journal of Physical Chemistry Letters, Vol. 10, Issue 19; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (37)

Flexible metal–organic frameworks Schneemann, A.; Bon, V.; Schwedler, I. Chem. Soc. Rev., Vol. 43, Issue 16 https://doi.org/10.1039/C4CS00101J	journal	January 2014
A Breathing Hybrid Organic–Inorganic Solid with Very Large Pores and High Magnetic Characteristics Barthelet, Karin; Marrot, Jérôme; Riou, Didier Angewandte Chemie International Edition, Vol. 41, Issue 2 https://doi.org/10.1002/1521-3773(20020118)41:2<281::AID-ANIE281>3.0.CO;2-Y	journal	January 2002
Metal–organic frameworks based on flexible ligands (FL-MOFs): structures and applications Lin, Zu-Jin; Lü, Jian; Hong, Maochun Chem. Soc. Rev., Vol. 43, Issue 16 https://doi.org/10.1039/C3CS60483G	journal	January 2014
Gated Channels in a Honeycomb-like Zinc−Dicarboxylate−Bipyridine Framework with Flexible Alkyl Ether Side Chains Henke, Sebastian; Fischer, Roland A. Journal of the American Chemical Society, Vol. 133, Issue 7 https://doi.org/10.1021/ja109317e	journal	February 2011
Influence of Solvent-Like Sidechains on the Adsorption of Light Hydrocarbons in Metal-Organic Frameworks Schneemann, Andreas; Bloch, Eric D.; Henke, Sebastian Chemistry - A European Journal, Vol. 21, Issue 51 https://doi.org/10.1002/chem.201503685	journal	November 2015
Methane storage in flexible metal–organic frameworks with intrinsic thermal management Mason, Jarad A.; Oktawiec, Julia; Taylor, Mercedes K. Nature, Vol. 527, Issue 7578 https://doi.org/10.1038/nature15732	journal	October 2015
A pressure-amplifying framework material with negative gas adsorption transitions Krause, Simon; Bon, Volodymyr; Senkovska, Irena Nature, Vol. 532, Issue 7599 https://doi.org/10.1038/nature17430	journal	April 2016
The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials Witman, Matthew; Ling, Sanliang; Jawahery, Sudi Journal of the American Chemical Society, Vol. 139, Issue 15 https://doi.org/10.1021/jacs.7b01688	journal	April 2017
A hierarchical atomistic/lattice simulation approach for the prediction of adsorption thermodynamics of benzene in silicalite Snurr, Randall Q.; Bell, Alexis T.; Theodorou, Doros N. The Journal of Physical Chemistry, Vol. 98, Issue 19 https://doi.org/10.1021/j100070a028	journal	May 1994
Thermodynamics of Guest-Induced Structural Transitions in Hybrid Organic−Inorganic Frameworks Coudert, François-Xavier; Jeffroy, Marie; Fuchs, Alain H. Journal of the American Chemical Society, Vol. 130, Issue 43 https://doi.org/10.1021/ja805129c	journal	October 2008
Hybrid Monte Carlo Simulations Combined with a Phase Mixture Model to Predict the Structural Transitions of a Porous Metal−Organic Framework Material upon Adsorption of Guest Molecules Ghoufi, A.; Maurin, G. The Journal of Physical Chemistry C, Vol. 114, Issue 14 https://doi.org/10.1021/jp911484g	journal	March 2010
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
Metal–organic frameworks with wine-rack motif: What determines their flexibility and elastic properties? Ortiz, Aurélie U.; Boutin, A.; Fuchs, Alain H. The Journal of Chemical Physics, Vol. 138, Issue 17 https://doi.org/10.1063/1.4802770	journal	May 2013
Necessary and sufficient elastic stability conditions in various crystal systems Mouhat, Félix; Coudert, François-Xavier Physical Review B, Vol. 90, Issue 22 https://doi.org/10.1103/PhysRevB.90.224104	journal	December 2014
Exploring the thermodynamic criteria for responsive adsorption processes Evans, Jack D.; Krause, Simon; Kaskel, Stefan Chemical Science, Vol. 10, Issue 19 https://doi.org/10.1039/C9SC01299K	journal	January 2019
Effects of Intrinsic Flexibility on Adsorption Properties of Metal–Organic Frameworks at Dilute and Nondilute Loadings Agrawal, Mayank; Sholl, David S. ACS Applied Materials & Interfaces, Vol. 11, Issue 34 https://doi.org/10.1021/acsami.9b10622	journal	July 2019
Hybrid method coupling molecular dynamics and Monte Carlo simulations to study the properties of gases in microchannels and nanochannels Nedea, S. V.; Frijns, A. J. H.; van Steenhoven, A. A. Physical Review E, Vol. 72, Issue 1 https://doi.org/10.1103/PhysRevE.72.016705	journal	July 2005
Modeling Gas Adsorption in Flexible Metal–Organic Frameworks via Hybrid Monte Carlo/Molecular Dynamics Schemes Rogge, Sven M. J.; Goeminne, Ruben; Demuynck, Ruben Advanced Theory and Simulations, Vol. 2, Issue 4 https://doi.org/10.1002/adts.201800177	journal	January 2019
A new approach to Monte Carlo simulations in statistical physics: Wang-Landau sampling Landau, D. P.; Tsai, Shan-Ho; Exler, M. American Journal of Physics, Vol. 72, Issue 10 https://doi.org/10.1119/1.1707017	journal	October 2004
Direct calculation of liquid–vapor phase equilibria from transition matrix Monte Carlo simulation Errington, Jeffrey R. The Journal of Chemical Physics, Vol. 118, Issue 22 https://doi.org/10.1063/1.1572463	journal	June 2003
Multicomponent adsorption in mesoporous flexible materials with flat-histogram Monte Carlo methods Mahynski, Nathan A.; Shen, Vincent K. The Journal of Chemical Physics, Vol. 145, Issue 17 https://doi.org/10.1063/1.4966573	journal	November 2016
An improved Monte Carlo method for direct calculation of the density of states Shell, M. Scott; Debenedetti, Pablo G.; Panagiotopoulos, Athanassios Z. The Journal of Chemical Physics, Vol. 119, Issue 18 https://doi.org/10.1063/1.1615966	journal	November 2003
Direct evaluation of multicomponent phase equilibria using flat-histogram methods Errington, Jeffrey R.; Shen, Vincent K. The Journal of Chemical Physics, Vol. 123, Issue 16 https://doi.org/10.1063/1.2064628	journal	October 2005
Flat-Histogram Monte Carlo as an Efficient Tool To Evaluate Adsorption Processes Involving Rigid and Deformable Molecules Witman, Matthew; Mahynski, Nathan A.; Smit, Berend Journal of Chemical Theory and Computation, Vol. 14, Issue 12 https://doi.org/10.1021/acs.jctc.8b00534	journal	October 2018
Some Topics in the Theory of Fluids Widom, B. The Journal of Chemical Physics, Vol. 39, Issue 11 https://doi.org/10.1063/1.1734110	journal	December 1963
Monte Carlo Calculation of the Average Extension of Molecular Chains Rosenbluth, Marshall N.; Rosenbluth, Arianna W. The Journal of Chemical Physics, Vol. 23, Issue 2 https://doi.org/10.1063/1.1741967	journal	February 1955
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
RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials Dubbeldam, David; Calero, Sofía; Ellis, Donald E. Molecular Simulation, Vol. 42, Issue 2 https://doi.org/10.1080/08927022.2015.1010082	journal	February 2015
Adsorbate-induced lattice deformation in IRMOF-74 series Jawahery, Sudi; Simon, Cory M.; Braun, Efrem Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms13945	journal	January 2017
Multivariable extrapolation of grand canonical free energy landscapes Mahynski, Nathan A.; Errington, Jeffrey R.; Shen, Vincent K. The Journal of Chemical Physics, Vol. 147, Issue 23 https://doi.org/10.1063/1.5006906	journal	December 2017
Thioether Side Chains Improve the Stability, Fluorescence, and Metal Uptake of a Metal–Organic Framework He, Jun; Yee, Ka-Kit; Xu, Zhengtao Chemistry of Materials, Vol. 23, Issue 11 https://doi.org/10.1021/cm200557e	journal	June 2011
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
Force-Field Prediction of Materials Properties in Metal-Organic Frameworks Boyd, Peter G.; Moosavi, Seyed Mohamad; Witman, Matthew The Journal of Physical Chemistry Letters, Vol. 8, Issue 2 https://doi.org/10.1021/acs.jpclett.6b02532	journal	January 2017
Statistical mechanical model of gas adsorption in porous crystals with dynamic moieties Simon, Cory M.; Braun, Efrem; Carraro, Carlo Proceedings of the National Academy of Sciences, Vol. 114, Issue 3 https://doi.org/10.1073/pnas.1613874114	journal	January 2017
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
Accurate Characterization of the Pore Volume in Microporous Crystalline Materials Ongari, Daniele; Boyd, Peter G.; Barthel, Senja Langmuir, Vol. 33, Issue 51 https://doi.org/10.1021/acs.langmuir.7b01682	journal	July 2017
Temperature extrapolation of multicomponent grand canonical free energy landscapes Mahynski, Nathan A.; Errington, Jeffrey R.; Shen, Vincent K. The Journal of Chemical Physics, Vol. 147, Issue 5 https://doi.org/10.1063/1.4996759	journal	August 2017

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