Effect of Framework Flexibility on C8 Aromatic Adsorption at High Loadings in Metal-Organic Frameworks

Journal of Physical Chemistry C

Volumn 120, Issue 1, 2016, Pages 370-376

  Gee, Jason A ^a   Sholl, David S ^a  

^a Georgia Institute of Technology   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC COMPOUNDS; AROMATIZATION; CRYSTALLINE MATERIALS; NANOPORES; ORGANOMETALLICS; PLASMA INTERACTIONS; POROUS MATERIALS;

ADSORBING MATERIALS; AROMATIC ADSORPTION; FRAMEWORK FLEXIBILITY; INDUSTRIAL CONDITIONS; METAL ORGANIC FRAMEWORK; METALORGANIC FRAMEWORKS (MOFS); MULTICOMPONENT ADSORPTION; NANO-POROUS MATERIALS;

ADSORPTION;

EID: 84954484832     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/acs.jpcc.5b10260     Document Type: Article

References (43)

1. Sorbex: Industrial-Scale Adsorptive Separation, Advances in Separation Processes; Johnson, J. A., Kabza, R. G., Eds.; Taylor & Francis: New York, 1990.
2. Moïse, J.-C.; Bellat, J.-P. Effect of Preadsorbed Water on the Adsorption of p-xylene and m-xylene Mixtures on BaX and BaY Zeolites J. Phys. Chem. B 2005, 109, 17239-17244 10.1021/jp0525639
3. Torres-Knoop, A.; Dubbeldam, D. Exploiting Large-Pore Metal-Organic Frameworks for Separations through Entropic Molecular Mechanisms ChemPhysChem 2015, 16, 2046 10.1002/cphc.201500195
4. Castillo, J. M.; Vlugt, T. J. H.; Calero, S. Molecular Simulation Study on the Separation of Xylene Isomers in MIL-47 Metal-Organic Frameworks J. Phys. Chem. C 2009, 113, 20869-20874 10.1021/jp908247w
5. Granato, M. A.; Martins, V. D.; Ferreira, A. F. P.; Rodrigues, A. E. Adsorption of Xylene Isomers in MOF UiO-66 by Molecular Simulation Microporous Mesoporous Mater. 2014, 190, 165-170 10.1016/j.micromeso.2014.02.014
6. Peralta, D.; Barthelet, K.; Pérez-Pellitero, J.; Chizallet, C.; Chaplais, G.; Simon-Masseron, A.; Pirngruber, G. D. Adsorption and Separation of Xylene Isomers: CPO-27-Ni vs HKUST-1 vs NaY J. Phys. Chem. C 2012, 116, 21844-21855 10.1021/jp306828x
7. Lahoz-Martín, F. D.; Martín-Calvo, A.; Calero, S. Selective Separation of BTEX Mixtures Using Metal-Organic Frameworks J. Phys. Chem. C 2014, 118, 13126-13136 10.1021/jp411697z
8. Torres-Knoop, A.; Krishna, R.; Dubbeldam, D. Separating Xylene Isomers by Commensurate Stacking of p-xylene within Channels of MAF-X8 Angew. Chem. 2014, 126, 7908-7912 10.1002/ange.201402894
9. Gee, J. A.; Zhang, K.; Bhattacharyya, S.; Bentley, J.; Rungta, M.; Abichandani, J. S.; Sholl, D. S.; Nair, S. Computational Identification and Experimental Evaluation of Metal-Organic Frameworks for Xylene Enrichment 2015.in preparation
10. Chung, Y. G.; Camp, J.; Haranczyk, M.; Sikora, B. J.; Bury, W.; Krungleviciute, V.; Yildirim, T.; Farha, O. K.; Sholl, D. S.; Snurr, R. Q. Computation-Ready, Experimental Metal-Organic Frameworks: A Tool to Enable High-Throughput Screening of Nanoporous Crystals Chem. Mater. 2014, 26, 6185-6192 10.1021/cm502594j
11. Simon, C. M.; Kim, J.; Gomez-Gualdron, D. A.; Camp, J. S.; Chung, Y. G.; Martin, R. L.; Mercado, R.; Deem, M. W.; Gunter, D.; Haranczyk, M. et al. The Materials Genome in Action: Identifying the Performance Limits for Methane Storage Energy Environ. Sci. 2015, 8, 1190-1199 10.1039/C4EE03515A
12. Watanabe, T.; Sholl, D. S. Accelerating Applications of Metal-Organic Frameworks for Gas Adsorption and Separation by Computational Screening of Materials Langmuir 2012, 28, 14114-14128 10.1021/la301915s
13. Wilmer, C. E.; Leaf, M.; Lee, C. Y.; Farha, O. K.; Hauser, B. G.; Hupp, J. T.; Snurr, R. Q. Large-Scale Screening of Hypothetical Metal-Organic Frameworks Nat. Chem. 2011, 4, 83-89 10.1038/nchem.1192
14. Vlugt, T. J. H.; Schenk, M. Influence of Framework Flexibility on the Adsorption Properties of Hydrocarbons in the Zeolite Silicalite J. Phys. Chem. B 2002, 106, 12757-12763 10.1021/jp0263931
15. Wang, X.; Eckert, J.; Liu, L.; Jacobson, A. J. Breathing and Twisting: An Investigation of Framework Deformation and Guest Packing in Single Crystals of a Microporous Vanadium Benzenedicarboxylate Inorg. Chem. 2011, 50, 2028-2036 10.1021/ic1025087
16. Gee, J. A.; Sholl, D. S. Prediction of Adsorption Properties of Cyclic Hydrocarbons in MOFs Using DFT-Derived Force Fields J. Phys. Chem. C 2015, 119, 16920 10.1021/acs.jpcc.5b03147
17. Dubbeldam, D.; Calero, S.; Vlugt, T.; Krishna, R.; Maesen, T. L.; Smit, B. United Atom Force Field for Alkanes in Nanoporous Materials J. Phys. Chem. B 2004, 108, 12301-12313 10.1021/jp0376727
18. Keskin, S.; Liu, J.; Rankin, R. B.; Johnson, J. K.; Sholl, D. S. Progress, Opportunities, and Challenges for Applying Atomically Detailed Modeling to Molecular Adsorption and Transport in Metal- Organic Framework Materials Ind. Eng. Chem. Res. 2009, 48, 2355-2371 10.1021/ie800666s
19. García-Sánchez, A.; Dubbeldam, D.; Calero, S. Modeling Adsorption and Self-Diffusion of Methane in LTA Zeolites: The Influence of Framework Flexibility J. Phys. Chem. C 2010, 114, 15068-15074 10.1021/jp1059215
20. Babarao, R.; Hu, Z.; Jiang, J.; Chempath, S.; Sandler, S. I. Storage and Separation of CO2 and CH4 in Silicalite, C168 Schwarzite, and IRMOF-1: A Comparative Study from Monte Carlo Simulation Langmuir 2007, 23, 659-666 10.1021/la062289p
21. Zang, J.; Chempath, S.; Konduri, S.; Nair, S.; Sholl, D. S. Flexibility of Ordered Surface Hydroxyls Influences the Adsorption of Molecules in Single-Walled Aluminosilicate Nanotubes J. Phys. Chem. Lett. 2010, 1, 1235-1240 10.1021/jz100219q
22. Salles, F.; Ghoufi, A.; Maurin, G.; Bell, R. G.; Mellot-Draznieks, C.; Férey, G. Molecular Dynamics Simulations of Breathing MOFs: Structural Transformations of MIL-53(Cr) Upon Thermal Activation and CO2 Adsorption Angew. Chem., Int. Ed. 2008, 47, 8487-8491 10.1002/anie.200803067
23. Zhang, L.; Hu, Z.; Jiang, J. Sorption-Induced Structural Transition of Zeolitic Imidazolate Framework-8: A Hybrid Molecular Simulation Study J. Am. Chem. Soc. 2013, 135, 3722-3728 10.1021/ja401129h
24. Zhang, C.; Gee, J. A.; Sholl, D. S.; Lively, R. P. Crystal-Size-Dependent Structural Transitions in Nanoporous Crystals: Adsorption-Induced Transitions in ZIF-8 J. Phys. Chem. C 2014, 118, 20727-20733 10.1021/jp5081466
25. Gee, J. A.; Chung, J.; Nair, S.; Sholl, D. S. Adsorption and Diffusion of Small Alcohols in Zeolitic Imidazolate Frameworks ZIF-8 and ZIF-90 J. Phys. Chem. C 2013, 117, 3169-3176 10.1021/jp312489w
26. Gee, J. A.; Sholl, D. S. Characterization of the Thermodynamic Stability of Solvated Metal-Organic Framework Polymorphs Using Molecular Simulations J. Phys. Chem. C 2013, 117, 20636-20642 10.1021/jp405774e
27. Duane, S.; Kennedy, A. D.; Pendleton, B. J.; Roweth, D. Hybrid Monte Carlo Phys. Lett. B 1987, 195, 216-222 10.1016/0370-2693(87)91197-X
28. Chempath, S.; Clark, L. A.; Snurr, R. Q. Two General Methods for Grand Canonical Ensemble Simulation of Molecules with Internal Flexibility J. Chem. Phys. 2003, 118, 7635-7643 10.1063/1.1562607
29. Zhang, K.; Zhang, L.; Jiang, J. Adsorption of C1-C4 Alcohols in Zeolitic Imidazolate Framework-8: Effects of Force Fields, Atomic Charges, and Framework Flexibility J. Phys. Chem. C 2013, 117, 25628-25635 10.1021/jp409869c
30. Haldoupis, E.; Watanabe, T.; Nair, S.; Sholl, D. S. Quantifying Large Effects of Framework Flexibility on Diffusion in MOFs: CH4 and CO2 in ZIF-8 ChemPhysChem 2012, 13, 3449-3452 10.1002/cphc.201200529
31. Awati, R. V.; Ravikovitch, P. I.; Sholl, D. S. Efficient and Accurate Methods for Characterizing Effects of Framework Flexibility on Molecular Diffusion in Zeolites: CH4 Diffusion in Eight Member Ring Zeolites J. Phys. Chem. C 2013, 117, 13462-13473 10.1021/jp402959t
32. Awati, R. V.; Ravikovitch, P. I.; Sholl, D. S. Efficient Calculation of Gas Diffusivity in Single-Component and Binary Mixtures of Spherical Adsorbates in Flexible 8MR Zeolites J. Phys. Chem. C 2015, 119, 16596 10.1021/acs.jpcc.5b03239
33. Dubbeldam, D.; Calero, S.; Ellis, D. E.; Snurr, R. Q. RASPA: Molecular Simulation Software for Adsorption and Diffusion in Flexible Nanoporous Materials Mol. Simul. 2016, 42, 1-21 10.1080/08927022.2015.1010082
34. Dubbeldam, D.; Torres-Knoop, A.; Walton, K. S. On the Inner Workings of Monte Carlo Codes Mol. Simul. 2013, 39, 1253-1292 10.1080/08927022.2013.819102
35. Torres-Knoop, A.; Balaji, S. P.; Vlugt, T. J. H.; Dubbeldam, D. A Comparison of Advanced Monte Carlo Methods for Open Systems: CFCMC vs CBMC J. Chem. Theory Comput. 2014, 10, 942-952 10.1021/ct4009766
36. Jorgensen, W. L.; Laird, E. R.; Nguyen, T. B.; Tirado-Rives, J. Monte Carlo Simulations of Pure Liquid Substituted Benzenes with OPLS Potential Functions J. Comput. Chem. 1993, 14, 206-215 10.1002/jcc.540140208
37. Mayo, S. L.; Olafson, B. D.; Goddard, W. A. DREIDING: A Generic Force Field for Molecular Simulations J. Phys. Chem. 1990, 94, 8897-8909 10.1021/j100389a010
38. Yot, P. G.; Ma, Q.; Haines, J.; Yang, Q.; Ghoufi, A.; Devic, T.; Serre, C.; Dmitriev, V.; Ferey, G.; Zhong, C. et al. Large Breathing of the MOF MIL-47(VIV) under Mechanical Pressure: A Joint Experimental-Modelling Exploration Chem. Sci. 2012, 3, 1100-1104 10.1039/c2sc00745b
39. Dauber-Osguthorpe, P.; Roberts, V. A.; Osguthorpe, D. J.; Wolff, J.; Genest, M.; Hagler, A. T. Structure and Energetics of Ligand Binding to Proteins: Escherichia Coli Dihydrofolate Reductase-Trimethoprim, a Drug-Receptor System Proteins: Struct., Funct., Genet. 1988, 4, 31-47 10.1002/prot.340040106
40. Plimpton, S. Fast Parallel Algorithms for Short-Range Molecular Dynamics J. Comput. Phys. 1995, 117, 1-19 10.1006/jcph.1995.1039
41. Barthelet, K.; Marrot, J.; Riou, D.; Férey, G. A Breathing Hybrid Organic-Inorganic Solid with Very Large Pores and High Magnetic Characteristics Angew. Chem. 2002, 114, 291-294 10.1002/1521-3757(20020118)114:2<291::AID-ANGE291>3.0.CO;2-I
42. Finsy, V.; Verelst, H.; Alaerts, L.; De Vos, D.; Jacobs, P. A.; Baron, G. V.; Denayer, J. F. M. Pore-Filling-Dependent Selectivity Effects in the Vapor-Phase Separation of Xylene Isomers on the Metal-Organic Framework MIL-47 J. Am. Chem. Soc. 2008, 130, 7110-7118 10.1021/ja800686c
43. 2 adsorption on elastic layer-structured metal-organic framework-11: Toward a better understanding of gate adsorption behavior J. Phys. Chem. C 2015, 119, 11533-11543 10.1021/jp512870p