Computational Screening of Nanoporous Materials for Hexane and Heptane Isomer Separation

Chung, Yongchul G.; Bai, Peng; Haranczyk, Maciej; Leperi, Karson T.; Li, Peng; Zhang, Hongda; Wang, Timothy C.; Duerinck, Tim; You, Fengqi; Hupp, Joseph T.; Farha, Omar K.; Siepmann, J. Ilja; Snurr, Randall Q.

doi:10.1021/acs.chemmater.7b01565

Computational Screening of Nanoporous Materials for Hexane and Heptane Isomer Separation

Journal Article · Wed Jul 19 00:00:00 EDT 2017 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.7b01565· OSTI ID:1371787

^[1]; ; Haranczyk, Maciej ^[2]; Leperi, Karson T.; Li, Peng; Zhang, Hongda; ; Duerinck, Tim ^[3]; ^[4]; ^[5]; ^[6]; ;

School of Chemical and Biomolecular Engineering, Pusan National University, 46241 Busan, South Korea
Computational Research Division, Lawrence Berkeley National Laboratory, One Cyclotron Road, MS 50F-1650, Berkeley, California 94720, United States
Department of Chemical Engineering, Vrije Universiteit Brussel, Pleinlaan 2, 1050 Elsene, Belgium
Robert Frederick Smith School of Chemical and Biomolecular Engineering, Cornell University, Ithaca, New York 14853, United States
Materials Science Division, Argonne National Laboratory, 9700 South Cass Avenue, Argonne, Illinois 60439, United States
Department of Chemistry, Faculty of Science, King Abdulaziz University, Jeddah 22254, Saudi Arabia

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); Northwestern Univ., Evanston, IL (United States)

Sponsoring Organization:: National Research Foundation of Korea (NRF); USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC02-05CH11231; AC02-06CH11357; FG02-08ER15967; SC0008688

OSTI ID:: 1371787

Alternate ID(s):: OSTI ID: 1508070
OSTI ID: 1417602

Journal Information:: Chemistry of Materials, Journal Name: Chemistry of Materials Journal Issue: 15 Vol. 29; ISSN 0897-4756

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (61)

Adsorbents: Fundamentals and Applications Yang, Ralph T. John Wiley & Sons, Inc. https://doi.org/10.1002/047144409X	book	January 2003
Thermodynamics of mixed-gas adsorption Myers, A. L.; Prausnitz, J. M. AIChE Journal, Vol. 11, Issue 1, p. 121-127 https://doi.org/10.1002/aic.690110125	journal	January 1965
Rotational Entropy Driven Separation of Alkane/Isoalkane Mixtures in Zeolite Cages Denayer, Joeri F. M.; Ocakoglu, Refik A.; Arik, Ilbige C. Angewandte Chemie International Edition, Vol. 44, Issue 3 https://doi.org/10.1002/anie.200454058	journal	January 2005
A Simple Lithium(I) Salt with a Microporous Structure and Its Gas Sorption Properties Abrahams, Brendan F.; Grannas, Martin J.; Hudson, Timothy A. Angewandte Chemie International Edition, Vol. 49, Issue 6 https://doi.org/10.1002/anie.200906322	journal	February 2010
Computer-Assisted Screening of Ordered Crystalline Nanoporous Adsorbents for Separation of Alkane Isomers Dubbeldam, David; Krishna, Rajamani; Calero, Sofía Angewandte Chemie International Edition, Vol. 51, Issue 47 https://doi.org/10.1002/anie.201205040	journal	October 2012
Exploiting Large-Pore Metal-Organic Frameworks for Separations through Entropic Molecular Mechanisms Torres-Knoop, Ariana; Dubbeldam, David ChemPhysChem, Vol. 16, Issue 10 https://doi.org/10.1002/cphc.201500195	journal	May 2015
Hybrid Polyfunctional Systems Based on Nickel(II) Isonicotinate: Hybrid Polyfunctional Systems Based on Nickel(II) Isonicotinate Cortijo, Miguel; Herrero, Santiago; Jiménez-Aparicio, Reyes European Journal of Inorganic Chemistry, Vol. 2013, Issue 14 https://doi.org/10.1002/ejic.201201461	journal	March 2013
The framework topology of ZSM-48: A high silica zeolite Schlenker, J. L.; Rohrbaugh, W. J.; Chu, P. Zeolites, Vol. 5, Issue 6 https://doi.org/10.1016/0144-2449(85)90124-1	journal	November 1985
The structure of calcined AIP4-31: A new framework topology containing one-dimensional 12-ring pores Bennett, J. Michael; Kirchner, Richard M. Zeolites, Vol. 12, Issue 4 https://doi.org/10.1016/0144-2449(92)90027-M	journal	April 1992
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
Screening of zeolite adsorbents for separation of hexane isomers: A molecular simulation study Krishna, R.; van Baten, J. M. Separation and Purification Technology, Vol. 55, Issue 2 https://doi.org/10.1016/j.seppur.2006.12.011	journal	June 2007
What Are the Best Materials To Separate a Xenon/Krypton Mixture? Simon, Cory M.; Mercado, Rocio; Schnell, Sondre K. Chemistry of Materials, Vol. 27, Issue 12 https://doi.org/10.1021/acs.chemmater.5b01475	journal	June 2015
The Reticular Chemistry Structure Resource (RCSR) Database of, and Symbols for, Crystal Nets O’Keeffe, Michael; Peskov, Maxim A.; Ramsden, Stuart J. Accounts of Chemical Research, Vol. 41, Issue 12, p. 1782-1789 https://doi.org/10.1021/ar800124u	journal	December 2008
Assembly of Two Porous Cadmium(II) Frameworks: Selective Adsorption and Luminescent Property Wen, Lili; Ke, Xiaohuan; Qiu, Ling Crystal Growth & Design, Vol. 12, Issue 8 https://doi.org/10.1021/cg300566x	journal	July 2012
Selective CO ₂ Adsorption on Metal-Organic Frameworks Based on Trinuclear Cu ₃ -Pyrazolato Complexes: An Experimental and Computational Study Mathivathanan, Logesh; Torres-King, Jorge; Primera-Pedrozo, José N. Crystal Growth & Design, Vol. 13, Issue 6 https://doi.org/10.1021/cg400382k	journal	April 2013
Diamondoid Three-Dimensional Metal-Organic Framework Showing Structural Transformation with Guest Molecules Aijaz, Arshad; Barea, Elisa; Bharadwaj, Parimal K. Crystal Growth & Design, Vol. 9, Issue 10 https://doi.org/10.1021/cg900504m	journal	October 2009
Computation-Ready, Experimental Metal–Organic Frameworks: A Tool To Enable High-Throughput Screening of Nanoporous Crystals Chung, Yongchul G.; Camp, Jeffrey; Haranczyk, Maciej Chemistry of Materials, Vol. 26, Issue 21 https://doi.org/10.1021/cm502594j	journal	October 2014
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
Metal–Organic Framework Materials as Chemical Sensors Kreno, Lauren E.; Leong, Kirsty; Farha, Omar K. Chemical Reviews, Vol. 112, Issue 2, p. 1105-1125 https://doi.org/10.1021/cr200324t	journal	September 2011
Novel Coordination Frameworks Incorporating the 4,4′-Bipyrazolyl Ditopic Ligand Pettinari, Claudio; Tăbăcaru, Aurel; Boldog, Ishtvan Inorganic Chemistry, Vol. 51, Issue 9 https://doi.org/10.1021/ic3001416	journal	April 2012
Separation of C ₆ Paraffins Using Zeolitic Imidazolate Frameworks: Comparison with Zeolite 5A Peralta, David; Chaplais, Gérald; Simon-Masseron, Angélique Industrial & Engineering Chemistry Research, Vol. 51, Issue 12 https://doi.org/10.1021/ie202995g	journal	March 2012
Separation of Hexane Isomers through Nonzeolite Pores in ZSM-5 Zeolite Membranes Gump, Christopher J.; Noble, Richard D.; Falconer, John L. Industrial & Engineering Chemistry Research, Vol. 38, Issue 7 https://doi.org/10.1021/ie980721v	journal	July 1999
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
New Description of the Disorder in Zeolite ZSM-48 Lobo, Raul F.; van Koningsveld, Henk Journal of the American Chemical Society, Vol. 124, Issue 44 https://doi.org/10.1021/ja020569v	journal	November 2002
Finding MOFs for Highly Selective CO ₂ /N ₂ Adsorption Using Materials Screening Based on Efficient Assignment of Atomic Point Charges Haldoupis, Emmanuel; Nair, Sankar; Sholl, David S. Journal of the American Chemical Society, Vol. 134, Issue 9 https://doi.org/10.1021/ja2108239	journal	February 2012
Predicting Multicomponent Phase Equilibria and Free Energies of Transfer for Alkanes by Molecular Simulation Martin, Marcus G.; Siepmann, J. Ilja Journal of the American Chemical Society, Vol. 119, Issue 38 https://doi.org/10.1021/ja964218q	journal	September 1997
TraPPE-zeo: Transferable Potentials for Phase Equilibria Force Field for All-Silica Zeolites Bai, Peng; Tsapatsis, Michael; Siepmann, J. Ilja The Journal of Physical Chemistry C, Vol. 117, Issue 46 https://doi.org/10.1021/jp4074224	journal	November 2013
High-Throughput Screening of Porous Crystalline Materials for Hydrogen Storage Capacity near Room Temperature Colón, Yamil J.; Fairen-Jimenez, David; Wilmer, Christopher E. The Journal of Physical Chemistry C, Vol. 118, Issue 10 https://doi.org/10.1021/jp4122326	journal	March 2014
High-Temperature Low-Pressure Adsorption of Branched C ₅ −C ₈ Alkanes on Zeolite Beta, ZSM-5, ZSM-22, Zeolite Y, and Mordenite Denayer, Joeri F.; Souverijns, Wim; Jacobs, Pierre A. The Journal of Physical Chemistry B, Vol. 102, Issue 23 https://doi.org/10.1021/jp980674k	journal	May 1998
Novel Configurational-Bias Monte Carlo Method for Branched Molecules. Transferable Potentials for Phase Equilibria. 2. United-Atom Description of Branched Alkanes Martin, Marcus G.; Siepmann, J. Ilja The Journal of Physical Chemistry B, Vol. 103, Issue 21 https://doi.org/10.1021/jp984742e	journal	May 1999
Design and synthesis of an exceptionally stable and highly porous metal-organic framework Li, Hailian; Eddaoudi, Mohamed; M., O'Keeffe Nature, Vol. 402, Issue 6759, p. 276-279 https://doi.org/10.1038/46248	journal	November 1999
Chemical, thermal and mechanical stabilities of metal–organic frameworks Howarth, Ashlee J.; Liu, Yangyang; Li, Peng Nature Reviews Materials, Vol. 1, Issue 3 https://doi.org/10.1038/natrevmats.2015.18	journal	February 2016
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
Discovery of optimal zeolites for challenging separations and chemical transformations using predictive materials modeling Bai, Peng; Jeon, Mi Young; Ren, Limin Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms6912	journal	January 2015
A zeolite family with chiral and achiral structures built from the same building layer Tang, Liqiu; Shi, Lei; Bonneau, Charlotte Nature Materials, Vol. 7, Issue 5 https://doi.org/10.1038/nmat2169	journal	April 2008
Ordered silicon vacancies in the framework structure of the zeolite catalyst SSZ-74 Baerlocher, Christian; Xie, Dan; McCusker, Lynne B. Nature Materials, Vol. 7, Issue 8 https://doi.org/10.1038/nmat2228	journal	July 2008
In silico screening of carbon-capture materials Lin, Li-Chiang; Berger, Adam H.; Martin, Richard L. Nature Materials, Vol. 11, Issue 7 https://doi.org/10.1038/nmat3336	journal	May 2012
Hybrid porous solids past, present, future Férey, Gérard Chem. Soc. Rev., Vol. 37, Issue 1, p. 191-214 https://doi.org/10.1039/B618320B	journal	January 2008
A biporous coordination framework with high H ₂ storage density Yang, Wenbin; Lin, Xiang; Jia, Junhua Chem. Commun., Issue 3 https://doi.org/10.1039/B712201B	journal	January 2008
Amino functionalized zeolitic tetrazolate framework (ZTF) with high capacity for storage of carbon dioxide Panda, Tamas; Pachfule, Pradip; Chen, Yifei Chem. Commun., Vol. 47, Issue 7 https://doi.org/10.1039/C0CC04169F	journal	January 2011
Molecular tectonics: control of interpenetration in cuboid 3-D coordination networks Lin, Mei-Jin; Jouaiti, Abdelaziz; Kyritsakas, Nathalie CrystEngComm, Vol. 13, Issue 3 https://doi.org/10.1039/C0CE00777C	journal	January 2011
Metal–Organic Frameworks (MOFs) Zhou, Hong-Cai “Joe”; Kitagawa, Susumu Chem. Soc. Rev., Vol. 43, Issue 16 https://doi.org/10.1039/C4CS90059F	journal	January 2014
Ligand-elaboration as a strategy for engendering structural diversity in porous metal–organic framework compounds Gadzikwa, Tendai; Zeng, Bi-Shun; Hupp, Joseph T. Chemical Communications, Issue 31 https://doi.org/10.1039/b714160b	journal	January 2008
Metal–organic framework materials as catalysts Lee, JeongYong; Farha, Omar K.; Roberts, John Chemical Society Reviews, Vol. 38, Issue 5, p. 1450-1459 https://doi.org/10.1039/b807080f	journal	January 2009
Coordination driven axial chirality in a microporous solid assembled from an achiral linker via in situ C–N coupling Kanoo, Prakash; Haldar, Ritesh; Cyriac, Soumya T. Chemical Communications, Vol. 47, Issue 39 https://doi.org/10.1039/c1cc13877d	journal	January 2011
Flexible porous coordination polymers constructed from 1,2-bis(4-pyridyl)hydrazine via solvothermal in situ reduction of 4,4′-azopyridine Liu, Xiao-Min; Xie, Lin-Hua; Lin, Jian-Bin Dalton Transactions, Vol. 40, Issue 34 https://doi.org/10.1039/c1dt10682a	journal	January 2011
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
The 3D porous metal–organic frameworks based on bis(pyrazinyl)–trizole: structures, photoluminescence and gas adsorption properties Pan, Jie; Jiang, Fei-Long; Yuan, Da-Qiang CrystEngComm, Vol. 15, Issue 28 https://doi.org/10.1039/c3ce40574e	journal	January 2013
High accuracy geometric analysis of crystalline porous materials Pinheiro, Marielle; Martin, Richard L.; Rycroft, Chris H. CrystEngComm, Vol. 15, Issue 37 https://doi.org/10.1039/c3ce41057a	journal	January 2013
Activation of metal–organic framework materials Mondloch, Joseph E.; Karagiaridi, Olga; Farha, Omar K. CrystEngComm, Vol. 15, Issue 45 https://doi.org/10.1039/c3ce41232f	journal	January 2013
Dynamic Zn-based metal–organic framework: stepwise adsorption, hysteretic desorption and selective carbon dioxide uptake Liu, Bo; Li, Yuanpu; Hou, Lei Journal of Materials Chemistry A, Vol. 1, Issue 22 https://doi.org/10.1039/c3ta10918f	journal	January 2013
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
The Structure of some Sodium and Calcium Aluminosilicates Pauling, L. Proceedings of the National Academy of Sciences, Vol. 16, Issue 7 https://doi.org/10.1073/pnas.16.7.453	journal	July 1930
Configurational bias Monte Carlo: a new sampling scheme for flexible chains Siepmann, Jörn Ilja; Frenkel, Daan Molecular Physics, Vol. 75, Issue 1 https://doi.org/10.1080/00268979200100061	journal	January 1992
Computational structure characterisation tools in application to ordered and disordered porous materials Sarkisov, Lev; Harrison, Alex Molecular Simulation, Vol. 37, Issue 15 https://doi.org/10.1080/08927022.2011.592832	journal	December 2011
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
Novel scheme to study structural and thermal properties of continuously deformable molecules Frenkel, D.; Mooij, G. C. A. M.; Smit, B. Journal of Physics: Condensed Matter, Vol. 4, Issue 12 https://doi.org/10.1088/0953-8984/4/12/006	journal	March 1992
Shape-Memory Nanopores Induced in Coordination Frameworks by Crystal Downsizing Sakata, Y.; Furukawa, S.; Kondo, M. Science, Vol. 339, Issue 6116 https://doi.org/10.1126/science.1231451	journal	January 2013
Separation of Hexane Isomers in a Metal-Organic Framework with Triangular Channels Herm, Z. R.; Wiers, B. M.; Mason, J. A. Science, Vol. 340, Issue 6135, p. 960-964 https://doi.org/10.1126/science.1234071	journal	May 2013
Function-led design of new porous materials Slater, A. G.; Cooper, A. I. Science, Vol. 348, Issue 6238 https://doi.org/10.1126/science.aaa8075	journal	May 2015
Chemical Nomenclature and Formulation of Compositions of Synthetic and Natural Zeolites No authors listed Pure and Applied Chemistry, Vol. 51, Issue 5, p. 1091-1100 https://doi.org/10.1351/pac197951051091	journal	January 1979

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