A generalized van der Waals model for light gas adsorption prediction in IRMOFs

Kong, Lingli; Adidharma, Hertanto

doi:10.1039/c9cp00285e

Title: A generalized van der Waals model for light gas adsorption prediction in IRMOFs

Journal Article · Tue Jan 01 00:00:00 EST 2019 · Physical Chemistry Chemical Physics. PCCP (Print)

DOI:https://doi.org/10.1039/c9cp00285e· OSTI ID:1613808

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Department of Chemical Engineering; University of Wyoming; Laramie; USA

A generalized van der Waals model for predicting the adsorption isotherms in IRMOFs by defining different attractive regions.

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Research Organization:: West Virginia Univ., Morgantown, WV (United States)

Sponsoring Organization:: USDOE Office of Policy and International Affairs (PO)

DOE Contract Number:: PI0000017

OSTI ID:: 1613808

Journal Information:: Physical Chemistry Chemical Physics. PCCP (Print), Vol. 21, Issue 17; ISSN 1463-9076

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

References (41)

Industrial applications of metal–organic frameworks Czaja, Alexander U.; Trukhan, Natalia; Müller, Ulrich Chemical Society Reviews, Vol. 38, Issue 5, p. 1284-1293 https://doi.org/10.1039/b804680h	journal	January 2009
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
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
Review and Analysis of Molecular Simulations of Methane, Hydrogen, and Acetylene Storage in Metal–Organic Frameworks Getman, Rachel B.; Bae, Youn-Sang; Wilmer, Christopher E. Chemical Reviews, Vol. 112, Issue 2, p. 703-723 https://doi.org/10.1021/cr200217c	journal	September 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
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
Conformational Isomerism in the Isoreticular Metal Organic Framework Family: A Force Field Investigation Amirjalayer, Saeed; Schmid, Rochus The Journal of Physical Chemistry C, Vol. 112, Issue 38 https://doi.org/10.1021/jp8061948	journal	August 2008
Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal–Organic Frameworks Lin, Li-Chiang; Lee, Kyuho; Gagliardi, Laura Journal of Chemical Theory and Computation, Vol. 10, Issue 4 https://doi.org/10.1021/ct500094w	journal	March 2014
Accurate Intermolecular Potentials Obtained from Molecular Wave Functions: Bridging the Gap between Quantum Chemistry and Molecular Simulations Engkvist, Ola; Åstrand, Per-Olof; Karlström, Gunnar Chemical Reviews, Vol. 100, Issue 11 https://doi.org/10.1021/cr9900477	journal	November 2000
A Density Functional Theory Study of Hydrogen Adsorption in MOF-5 Mueller, Tim; Ceder, Gerbrand The Journal of Physical Chemistry B, Vol. 109, Issue 38 https://doi.org/10.1021/jp051202q	journal	September 2005
Ab initio carbon capture in open-site metal–organic frameworks Dzubak, Allison L.; Lin, Li-Chiang; Kim, Jihan Nature Chemistry, Vol. 4, Issue 10 https://doi.org/10.1038/nchem.1432	journal	August 2012
Optimizing Open Iron Sites in Metal–Organic Frameworks for Ethane Oxidation: A First-Principles Study Liao, Peilin; Getman, Rachel B.; Snurr, Randall Q. ACS Applied Materials & Interfaces, Vol. 9, Issue 39 https://doi.org/10.1021/acsami.7b02195	journal	April 2017
Improving Predictions of Gas Adsorption in Metal–Organic Frameworks with Coordinatively Unsaturated Metal Sites: Model Potentials, ab initio Parameterization, and GCMC Simulations Chen, Linjiang; Morrison, Carole A.; Düren, Tina The Journal of Physical Chemistry C, Vol. 116, Issue 35 https://doi.org/10.1021/jp3062527	journal	August 2012
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
Computational screening of MOFs for C 2 H 6 /C 2 H 4 and C 2 H 6 /CH 4 separations Altintas, Cigdem; Keskin, Seda Chemical Engineering Science, Vol. 139 https://doi.org/10.1016/j.ces.2015.09.019	journal	January 2016
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
Screening metal–organic frameworks for mixture separations in fixed-bed adsorbers using a combined selectivity/capacity metric Krishna, Rajamani RSC Advances, Vol. 7, Issue 57 https://doi.org/10.1039/C7RA07363A	journal	January 2017
High-Throughput Computational Screening of Metal–Organic Frameworks for Thiol Capture Qiao, Zhiwei; Xu, Qisong; Cheetham, Anthony K. The Journal of Physical Chemistry C, Vol. 121, Issue 40 https://doi.org/10.1021/acs.jpcc.7b07758	journal	September 2017
Effects of Surface Area, Free Volume, and Heat of Adsorption on Hydrogen Uptake in Metal−Organic Frameworks Frost, Houston; Düren, Tina; Snurr, Randall Q. The Journal of Physical Chemistry B, Vol. 110, Issue 19 https://doi.org/10.1021/jp060433+	journal	April 2006
Adsorption Mechanism and Uptake of Methane in Covalent Organic Frameworks: Theory and Experiment Mendoza-Cortés, José L.; Han, Sang Soo; Furukawa, Hiroyasu The Journal of Physical Chemistry A, Vol. 114, Issue 40, p. 10824-10833 https://doi.org/10.1021/jp1044139	journal	October 2010
A thermodynamic tank model for studying the effect of higher hydrocarbons on natural gas storage in metal–organic frameworks Zhang, Hongda; Deria, Pravas; Farha, Omar K. Energy Environ. Sci., Vol. 8, Issue 5 https://doi.org/10.1039/C5EE00808E	journal	January 2015
Ab Initio Study of Hydrogen Adsorption in MOF-5 Sillar, Kaido; Hofmann, Alexander; Sauer, Joachim Journal of the American Chemical Society, Vol. 131, Issue 11 https://doi.org/10.1021/ja8099079	journal	March 2009
Ab Initio Prediction of Adsorption Isotherms for Small Molecules in Metal–Organic Frameworks: The Effect of Lateral Interactions for Methane/CPO-27-Mg Sillar, Kaido; Sauer, Joachim Journal of the American Chemical Society, Vol. 134, Issue 44 https://doi.org/10.1021/ja307076t	journal	September 2012
Hydrogen storage in a series of Zn-based IRMOFs studied by Sanchez–Lacombe equation of state Alesaadi, Sajjad Javidi; Sabzi, Fatemeh International Journal of Hydrogen Energy, Vol. 39, Issue 36 https://doi.org/10.1016/j.ijhydene.2014.10.064	journal	December 2014
Hydrogen storage in a series of Zn-based MOFs studied by PHSC equation of state Alesaadi, Sajjad Javidi; Sabzi, Fatemeh International Journal of Hydrogen Energy, Vol. 39, Issue 27 https://doi.org/10.1016/j.ijhydene.2014.07.028	journal	September 2014
Methane Adsorption in a Series of IRMOFs Studied by PHSC and Sanchez–Lacombe Equations of State Tahmooresi, Majid; Sabzi, Fatemeh Journal of Inorganic and Organometallic Polymers and Materials, Vol. 25, Issue 5 https://doi.org/10.1007/s10904-015-0240-3	journal	May 2015
Semiclassical SAFT-VR-2D modeling of adsorption selectivities for binary mixtures of hydrogen and methane adsorbed onto MOFs Trejos, Víctor M.; Martínez, Alejandro; Gil-Villegas, Alejandro Fluid Phase Equilibria, Vol. 462 https://doi.org/10.1016/j.fluid.2018.01.028	journal	April 2018
Systematic Design of Pore Size and Functionality in Isoreticular MOFs and Their Application in Methane Storage Eddaoudi, Mohamed; Kim, Jaheon; Rosi, Nathaniel Science, Vol. 295, Issue 5554, p. 469-472 https://doi.org/10.1126/science.1067208	journal	January 2002
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
Unusual Adsorption Behavior on Metal−Organic Frameworks Fairen-Jimenez, David; Seaton, Nigel A.; Düren, Tina Langmuir, Vol. 26, Issue 18 https://doi.org/10.1021/la102831e	journal	September 2010
Studies of Capillary Phase Transitions of Methane in Metal−Organic Frameworks by Gauge Cell Monte Carlo Simulation Ma, Qintian; Yang, Qingyuan; Zhong, Chongli Langmuir, Vol. 26, Issue 7 https://doi.org/10.1021/la903643f	journal	April 2010
On the relationship between the structure of metal–organic frameworks and the adsorption and diffusion of hydrogen Suraweera, Nethika S.; Xiong, Ruichang; Luna, J. P. Molecular Simulation, Vol. 37, Issue 7 https://doi.org/10.1080/08927022.2011.561432	journal	June 2011
Molecular simulation of adsorption sites of light gases in the metal-organic framework IRMOF-1 Dubbeldam, David; Frost, Houston; Walton, Krista S. Fluid Phase Equilibria, Vol. 261, Issue 1-2 https://doi.org/10.1016/j.fluid.2007.07.042	journal	December 2007
Design of New Materials for Methane Storage Düren, Tina; Sarkisov, Lev; Yaghi, Omar M. Langmuir, Vol. 20, Issue 7, p. 2683-2689 https://doi.org/10.1021/la0355500	journal	March 2004
Statistical Associating Fluid Theory Coupled with Restrictive Primitive Model Extended to Bivalent Ions. SAFT2: 1. Single Salt + Water Solutions Tan, Sugata P.; Ji, Xiaoyan; Adidharma, Hertanto The Journal of Physical Chemistry B, Vol. 110, Issue 33 https://doi.org/10.1021/jp0625107	journal	August 2006
Adsorption of simple square-well fluids in slit nanopores: Modeling based on Generalized van der Waals partition function and Monte Carlo simulation Kong, Lingli; Adidharma, Hertanto Chemical Engineering Science, Vol. 177 https://doi.org/10.1016/j.ces.2017.11.025	journal	February 2018
Assessment of Isoreticular Metal−Organic Frameworks for Adsorption Separations: A Molecular Simulation Study of Methane/ n -Butane Mixtures Düren, Tina; Snurr, Randall Q. The Journal of Physical Chemistry B, Vol. 108, Issue 40 https://doi.org/10.1021/jp0477856	journal	October 2004
Reporting physisorption data for gas/solid systems with special reference to the determination of surface area and porosity (Recommendations 1984) Sing, K. S. W. Pure and Applied Chemistry, Vol. 57, Issue 4, p. 603-619 https://doi.org/10.1351/pac198557040603	journal	January 1985
Evaluating metal–organic frameworks for natural gas storage Mason, Jarad A.; Veenstra, Mike; Long, Jeffrey R. Chemical Science, Vol. 5, Issue 1, p. 32-51 https://doi.org/10.1039/C3SC52633J	journal	January 2014
Adsorption of CO ₂ , CH ₄ , N ₂ O, and N ₂ on MOF-5, MOF-177, and Zeolite 5A Saha, Dipendu; Bao, Zongbi; Jia, Feng Environmental Science & Technology, Vol. 44, Issue 5 https://doi.org/10.1021/es9032309	journal	March 2010
Hydrogen and Methane Adsorption in Metal−Organic Frameworks: A High-Pressure Volumetric Study Zhou, Wei; Wu, Hui; Hartman, Michael R. The Journal of Physical Chemistry C, Vol. 111, Issue 44 https://doi.org/10.1021/jp074889i	journal	November 2007

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