Machine Learning and IAST-Aided High-Throughput Screening of Cationic and Silica Zeolites for Alkane Capture, Storage, and Separations

Daou, Alan S.; Fang, Hanjun; Boulfelfel, Salah Eddine; Ravikovitch, Peter I.; Sholl, David S.

doi:10.1021/acs.jpcc.4c00066

Title: Machine Learning and IAST-Aided High-Throughput Screening of Cationic and Silica Zeolites for Alkane Capture, Storage, and Separations

Journal Article · 29 March 2024 · Journal of Physical Chemistry. C

DOI: https://doi.org/10.1021/acs.jpcc.4c00066 · OSTI ID:2351063

Daou, Alan S. ^[1];

^[1]; Boulfelfel, Salah Eddine ^[1]; Ravikovitch, Peter I. ^[2];

^[3]

Georgia Institute of Technology, Atlanta, GA (United States)
ExxonMobil Research and Engineering Co., Annandale, NJ (United States)
Georgia Institute of Technology, Atlanta, GA (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

We present an approach for quantitatively predicting the temperature-dependent single-component adsorption behavior of linear alkanes in silica and Na-exchanged cationic zeolites using machine learning (ML) models trained from extensive molecular simulations based on force fields with coupled cluster accuracy. A high-performing classification model was developed to distinguish between instances with negligible and non-negligible adsorption. Subsequently, two ML models were trained to predict the single-component adsorption loading and the heat of adsorption at any pressure at 300 K for any zeolite topology and silicon-to-aluminum ratio. The ML models were trained on International Zeolite Association (IZA) zeolites, and their transferability to hypothetical zeolites was successfully validated. We then expand the power of these predictions to adsorbed mixtures at arbitrary temperatures by integrating them with the Clausius–Clapeyron equation and ideal adsorbed solution theory (IAST). This approach was validated and then applied to a temperature swing adsorption separation process to demonstrate its practical utility. We demonstrate how predictions from this ML-enabled approach can allow the selection of high-performing materials that are then validated using detailed molecular simulations based on quantitatively accurate force fields.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 2351063

Journal Information:: Journal of Physical Chemistry. C, Vol. 128, Issue 14; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (117)

Use of Light Alkane Fingerprints in Attributing Emissions from Oil and Gas Production Cardoso-Saldaña, Felipe J.; Kimura, Yosuke; Stanley, Peter Environmental Science & Technology, Vol. 53, Issue 9 https://doi.org/10.1021/acs.est.8b05828	journal	March 2019
Greater focus needed on methane leakage from natural gas infrastructure Alvarez, R. A.; Pacala, S. W.; Winebrake, J. J. Proceedings of the National Academy of Sciences, Vol. 109, Issue 17 https://doi.org/10.1073/pnas.1202407109	journal	April 2012
Gas separation by adsorption: technological drivers and opportunities for improvement Pullumbi, Pluton; Brandani, Federico; Brandani, Stefano Current Opinion in Chemical Engineering, Vol. 24 https://doi.org/10.1016/j.coche.2019.04.008	journal	June 2019
The removal of CO2 and N2 from natural gas: A review of conventional and emerging process technologies Rufford, T. E.; Smart, S.; Watson, G. C. Y. Journal of Petroleum Science and Engineering, Vol. 94-95 https://doi.org/10.1016/j.petrol.2012.06.016	journal	September 2012
Seven chemical separations to change the world Sholl, David S.; Lively, Ryan P. Nature, Vol. 532, Issue 7600 https://doi.org/10.1038/532435a	journal	April 2016
Alkane and Alkene Separation by Membrane Operations Zhang, Chen Encyclopedia of Membranes https://doi.org/10.1007/978-3-662-44324-8_2190	book	January 2016
Energy-efficient separation alternatives: metal–organic frameworks and membranes for hydrocarbon separation Yang, Lifeng; Qian, Siheng; Wang, Xiaobing Chemical Society Reviews, Vol. 49, Issue 15 https://doi.org/10.1039/C9CS00756C	journal	January 2020
Advances in Pressure Swing Adsorption for Gas Separation Grande, Carlos A. ISRN Chemical Engineering, Vol. 2012 https://doi.org/10.5402/2012/982934	journal	January 2012
Biofuels: a technological perspective Luque, Rafael; Herrero-Davila, Lorenzo; Campelo, Juan M. Energy & Environmental Science, Vol. 1, Issue 5 https://doi.org/10.1039/b807094f	journal	January 2008
Zeolites in Adsorption Processes: State of the Art and Future Prospects Pérez-Botella, Eduardo; Valencia, Susana; Rey, Fernando Chemical Reviews, Vol. 122, Issue 24 https://doi.org/10.1021/acs.chemrev.2c00140	journal	October 2022
Light hydrocarbon sorption properties of pure silica Si-CHA and ITQ-3 and high silica ZSM-58 Olson, David H.; Camblor, Miguel A.; Villaescusa, Luis A. Microporous and Mesoporous Materials, Vol. 67, Issue 1 https://doi.org/10.1016/j.micromeso.2003.09.025	journal	January 2004
Zeolites: physical aspects and environmental applications Rhodes, Christopher J. Annual Reports Section "C" (Physical Chemistry), Vol. 103 https://doi.org/10.1039/b605702k	journal	January 2007
Identifying Zeolite Topologies for Storage and Release of Hydrogen Martin-Calvo, A.; Gutiérrez-Sevillano, J. J.; Matito-Martos, I. The Journal of Physical Chemistry C, Vol. 122, Issue 23 https://doi.org/10.1021/acs.jpcc.8b02263	journal	May 2018
Pore size analysis of >250 000 hypothetical zeolites Haldoupis, Emmanuel; Nair, Sankar; Sholl, David S. Physical Chemistry Chemical Physics, Vol. 13, Issue 11 https://doi.org/10.1039/c0cp02766a	journal	January 2011
Molecular sieve zeolite technology - the first twenty-five years Flanigen, E. M. Pure and Applied Chemistry, Vol. 52, Issue 9 https://doi.org/10.1351/pac198052092191	journal	January 1980
Sub-ambient air separation via Li+ exchanged zeolite Koh, Dong-Yeun; Pimentel, Brian R.; Babu, Vinod P. Microporous and Mesoporous Materials, Vol. 256 https://doi.org/10.1016/j.micromeso.2017.06.028	journal	January 2018
Control of zeolite framework flexibility and pore topology for separation of ethane and ethylene Bereciartua, Pablo J.; Cantín, Ángel; Corma, Avelino Science, Vol. 358, Issue 6366 https://doi.org/10.1126/science.aao0092	journal	November 2017
Emerging applications of zeolites in catalysis, separation and host–guest assembly Li, Yi; Yu, Jihong Nature Reviews Materials, Vol. 6, Issue 12 https://doi.org/10.1038/s41578-021-00347-3	journal	August 2021
Applications of Zeolites in Sustainable Chemistry Li, Yi; Li, Lin; Yu, Jihong Chem, Vol. 3, Issue 6 https://doi.org/10.1016/j.chempr.2017.10.009	journal	December 2017
Transferable Force Field for Carbon Dioxide Adsorption in Zeolites García-Sánchez, Almudena; Ania, Conchi O.; Parra, José B. The Journal of Physical Chemistry C, Vol. 113, Issue 20 https://doi.org/10.1021/jp810871f	journal	May 2009
Transferable force fields for adsorption of small gases in zeolites Martin-Calvo, A.; Gutiérrez-Sevillano, J. J.; Parra, J. B. Physical Chemistry Chemical Physics, Vol. 17, Issue 37 https://doi.org/10.1039/C5CP03749B	journal	January 2015
Transferable force-field for modelling of CO₂, N₂, O₂and Ar in all silica and Na⁺exchanged zeolites Vujić, Bojan; Lyubartsev, Alexander P. Modelling and Simulation in Materials Science and Engineering, Vol. 24, Issue 4 https://doi.org/10.1088/0965-0393/24/4/045002	journal	March 2016
Molecular modeling of zeolite structure. 2. Structure and dynamics of silica sodalite and silicate force field Nicholas, John B.; Hopfinger, Anton J.; Trouw, Frans R. Journal of the American Chemical Society, Vol. 113, Issue 13 https://doi.org/10.1021/ja00013a012	journal	June 1991
Understanding the Role of Sodium during Adsorption: A Force Field for Alkanes in Sodium-Exchanged Faujasites Calero, Sofía; Dubbeldam, David; Krishna, Rajamani Journal of the American Chemical Society, Vol. 126, Issue 36 https://doi.org/10.1021/ja0476056	journal	September 2004
Molecular Dynamics Studies of Hydrated Zeolite 4A Faux, David A. The Journal of Physical Chemistry B, Vol. 103, Issue 37 https://doi.org/10.1021/jp9907600	journal	August 1999
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
A Transferable Force Field for Predicting Adsorption and Diffusion of Hydrocarbons and Small Molecules in Silica Zeolites with Coupled-Cluster Accuracy Findley, John M.; Boulfelfel, Salah Eddine; Fang, Hanjun The Journal of Physical Chemistry C, Vol. 125, Issue 15 https://doi.org/10.1021/acs.jpcc.1c00943	journal	April 2021
A Transferable Force Field for Predicting Adsorption and Diffusion of Small Molecules in Alkali Metal Exchanged Zeolites with Coupled Cluster Accuracy Boulfelfel, Salah Eddine; Findley, John M.; Fang, Hanjun The Journal of Physical Chemistry C, Vol. 125, Issue 48 https://doi.org/10.1021/acs.jpcc.1c07790	journal	November 2021
Computational Screening of Cationic Zeolites for n-Butane/Methane Separations Using Quantitatively Accurate First-Principles-Derived Force Fields Fang, Hanjun; Daou, Alan S. S.; Boulfelfel, Salah Eddine The Journal of Physical Chemistry C, Vol. 127, Issue 49 https://doi.org/10.1021/acs.jpcc.3c06115	journal	November 2023
Screening of Alkali Metal-Exchanged Zeolites for Nitrogen/Methane Separation Mousavi, Seyed Hesam; Chen, Kaifei; Yao, Jie Langmuir, Vol. 39, Issue 3 https://doi.org/10.1021/acs.langmuir.2c03089	journal	January 2023
Computational Screening of MOFs and Zeolites for Direct Air Capture of Carbon Dioxide under Humid Conditions Findley, John M.; Sholl, David S. The Journal of Physical Chemistry C, Vol. 125, Issue 44 https://doi.org/10.1021/acs.jpcc.1c06924	journal	October 2021
In silico engineering of ion-exchanged zeolites for high-performance carbon capture in PSA processes Deng, Zijun; Gopalan, Arun; Sarkisov, Lev Chemical Engineering Journal, Vol. 459 https://doi.org/10.1016/j.cej.2023.141597	journal	March 2023
The Zeolite Conundrum: Why Are There so Many Hypothetical Zeolites and so Few Observed? A Possible Answer from the Zeolite-Type Frameworks Perceived As Packings of Tiles Blatov, Vladislav A.; Ilyushin, Gregory D.; Proserpio, Davide M. Chemistry of Materials, Vol. 25, Issue 3, p. 412-424 https://doi.org/10.1021/cm303528u	journal	January 2013
Efficient Models for Predicting Temperature-Dependent Henry’s Constants and Adsorption Selectivities for Diverse Collections of Molecules in Metal–Organic Frameworks Yu, Xiaohan; Choi, Sihoon; Tang, Dai The Journal of Physical Chemistry C, Vol. 125, Issue 32 https://doi.org/10.1021/acs.jpcc.1c05266	journal	August 2021
Rapid Screening of Metal–Organic Frameworks for Propane/Propylene Separation by Synergizing Molecular Simulation and Machine Learning Tang, Hongjian; Xu, Qisong; Wang, Mao ACS Applied Materials & Interfaces, Vol. 13, Issue 45 https://doi.org/10.1021/acsami.1c13786	journal	October 2021
Large-Scale Quantitative Structure–Property Relationship (QSPR) Analysis of Methane Storage in Metal–Organic Frameworks Fernandez, Michael; Woo, Tom K.; Wilmer, Christopher E. The Journal of Physical Chemistry C, Vol. 117, Issue 15 https://doi.org/10.1021/jp4006422	journal	April 2013
Deep learning combined with IAST to screen thermodynamically feasible MOFs for adsorption-based separation of multiple binary mixtures Anderson, Ryther; Gómez-Gualdrón, Diego A. The Journal of Chemical Physics, Vol. 154, Issue 23 https://doi.org/10.1063/5.0048736	journal	June 2021
Machine-Learning-Based Prediction of Methane Adsorption Isotherms at Varied Temperatures for Experimental Adsorbents Kim, Seo-Yul; Kim, Seung-Ik; Bae, Youn-Sang The Journal of Physical Chemistry C, Vol. 124, Issue 36 https://doi.org/10.1021/acs.jpcc.0c01757	journal	August 2020
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 Role of Machine Learning in the Understanding and Design of Materials Moosavi, Seyed Mohamad; Jablonka, Kevin Maik; Smit, Berend Journal of the American Chemical Society, Vol. 142, Issue 48 https://doi.org/10.1021/jacs.0c09105	journal	November 2020
Machine Learning for Molecular Simulation Noé, Frank; Tkatchenko, Alexandre; Müller, Klaus-Robert Annual Review of Physical Chemistry, Vol. 71, Issue 1 https://doi.org/10.1146/annurev-physchem-042018-052331	journal	April 2020
Selecting Adsorbents to Separate Diverse Near-Azeotropic Chemicals Gharagheizi, Farhad; Tang, Dai; Sholl, David S. The Journal of Physical Chemistry C, Vol. 124, Issue 6 https://doi.org/10.1021/acs.jpcc.9b10955	journal	January 2020
Big-Data Science in Porous Materials: Materials Genomics and Machine Learning Jablonka, Kevin Maik; Ongari, Daniele; Moosavi, Seyed Mohamad Chemical Reviews, Vol. 120, Issue 16 https://doi.org/10.1021/acs.chemrev.0c00004	journal	June 2020
A Universal Machine Learning Algorithm for Large-Scale Screening of Materials Fanourgakis, George S.; Gkagkas, Konstantinos; Tylianakis, Emmanuel Journal of the American Chemical Society, Vol. 142, Issue 8 https://doi.org/10.1021/jacs.9b11084	journal	February 2020
Machine learning using host/guest energy histograms to predict adsorption in metal–organic frameworks: Application to short alkanes and Xe/Kr mixtures Li, Zhao; Bucior, Benjamin J.; Chen, Haoyuan The Journal of Chemical Physics, Vol. 155, Issue 1 https://doi.org/10.1063/5.0050823	journal	July 2021
Machine learning accelerated high-throughput screening of zeolites for the selective adsorption of xylene isomers Hewitt, Daniel; Pope, Tom; Sarwar, Misbah Chemical Science, Vol. 13, Issue 44 https://doi.org/10.1039/D2SC03351H	journal	January 2022
Performance-Based Screening of Porous Materials for Carbon Capture Farmahini, Amir H.; Krishnamurthy, Shreenath; Friedrich, Daniel Chemical Reviews, Vol. 121, Issue 17 https://doi.org/10.1021/acs.chemrev.0c01266	journal	August 2021
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
On the inner workings of Monte Carlo codes Dubbeldam, David; Torres-Knoop, Ariana; Walton, Krista S. Molecular Simulation, Vol. 39, Issue 14-15 https://doi.org/10.1080/08927022.2013.819102	journal	December 2013
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
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
Impact of intrinsic framework flexibility for selective adsorption of sarin in non-aqueous solvents using metal–organic frameworks Park, Jongwoo; Agrawal, Mayank; Sava Gallis, Dorina F. Physical Chemistry Chemical Physics, Vol. 22, Issue 11 https://doi.org/10.1039/C9CP06788D	journal	January 2020
Incorporating Flexibility Effects into Metal–Organic Framework Adsorption Simulations Using Different Models Yu, Zhenzi; Anstine, Dylan M.; Boulfelfel, Salah Eddine ACS Applied Materials & Interfaces, Vol. 13, Issue 51 https://doi.org/10.1021/acsami.1c20583	journal	December 2021
Quantifying Impact of Intrinsic Flexibility on Molecular Adsorption in Zeolites Daou, Alan S. S.; Findley, John M.; Fang, Hanjun The Journal of Physical Chemistry C, Vol. 125, Issue 9 https://doi.org/10.1021/acs.jpcc.0c09952	journal	March 2021
The Effect of Aluminum Short-Range Ordering on Carbon Dioxide Adsorption in Zeolites Findley, John M.; Ravikovitch, Peter I.; Sholl, David S. The Journal of Physical Chemistry C, Vol. 122, Issue 23 https://doi.org/10.1021/acs.jpcc.8b03475	journal	May 2018
Distribution of Sodium Cations in Faujasite-Type Zeolite: A Canonical Parallel Tempering Simulation Study Beauvais, Christèle; Guerrault, Xavier; Coudert, François-Xavier The Journal of Physical Chemistry B, Vol. 108, Issue 1 https://doi.org/10.1021/jp036085i	journal	January 2004
Identification of High-CO ₂ -Capacity Cationic Zeolites by Accurate Computational Screening Fang, Hanjun; Kulkarni, Ambarish; Kamakoti, Preeti Chemistry of Materials, Vol. 28, Issue 11 https://doi.org/10.1021/acs.chemmater.6b01132	journal	May 2016
First principles derived, transferable force fields for CO2 adsorption in Na-exchanged cationic zeolites Fang, Hanjun; Kamakoti, Preeti; Ravikovitch, Peter I. Physical Chemistry Chemical Physics, Vol. 15, Issue 31 https://doi.org/10.1039/c3cp52246f	journal	January 2013
Die Berechnung optischer und elektrostatischer Gitterpotentiale Ewald, P. P. Annalen der Physik, Vol. 369, Issue 3 https://doi.org/10.1002/andp.19213690304	journal	January 1921
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu Grimme, Stefan; Antony, Jens; Ehrlich, Stephan The Journal of Chemical Physics, Vol. 132, Issue 15 https://doi.org/10.1063/1.3382344	journal	April 2010
Effect of the damping function in dispersion corrected density functional theory Grimme, Stefan; Ehrlich, Stephan; Goerigk, Lars Journal of Computational Chemistry, Vol. 32, Issue 7 https://doi.org/10.1002/jcc.21759	journal	March 2011
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
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/PhysRevB.49.14251	journal	May 1994
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Symmetry Relationships between Crystal Structures: Applications of Crystallographic Group Theory in Crystal Chemistry Müller, Ulrich https://doi.org/10.1093/acprof:oso/9780199669950.001.0001	book	April 2013
Energetics of n -Alkanes in Zeolites: A Configurational-Bias Monte Carlo Investigation into Pore Size Dependence Bates, Simon P.; van Well, Willy J. M.; van Santen, Rutger A. Journal of the American Chemical Society, Vol. 118, Issue 28 https://doi.org/10.1021/ja953856q	journal	January 1996
Importance of Blocking Inaccessible Voids on Modeling Zeolite Adsorption: Revisited Gómez-Álvarez, Paula; Ruiz-Salvador, A. Rabdel; Hamad, Said The Journal of Physical Chemistry C, Vol. 121, Issue 8 https://doi.org/10.1021/acs.jpcc.7b00031	journal	February 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
Energy-based descriptors to rapidly predict hydrogen storage in metal–organic frameworks Bucior, Benjamin J.; Bobbitt, N. Scott; Islamoglu, Timur Molecular Systems Design & Engineering, Vol. 4, Issue 1 https://doi.org/10.1039/C8ME00050F	journal	January 2019
Bagging predictors Breiman, Leo Machine Learning, Vol. 24, Issue 2, p. 123-140 https://doi.org/10.1007/BF00058655	journal	August 1996
machine. Friedman, Jerome H. The Annals of Statistics, Vol. 29, Issue 5 https://doi.org/10.1214/aos/1013203451	journal	October 2001
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
Methodologies for screening and selection of crystalline microporous materials in mixture separations Krishna, Rajamani Separation and Purification Technology, Vol. 194 https://doi.org/10.1016/j.seppur.2017.11.056	journal	April 2018
Robust algorithms for the solution of the ideal adsorbed solution theory equations Mangano, Enzo; Friedrich, Daniel; Brandani, Stefano AIChE Journal, Vol. 61, Issue 3 https://doi.org/10.1002/aic.14684	journal	November 2014
Enhancement of D₂/H₂ Selectivity in Zeolite A through Partial Na–K Exchange: Single-Gas and Coadsorption Studies at 45–77 K Bezverkhyy, Igor; Giraudet, Maxence; Dirand, Céline The Journal of Physical Chemistry C, Vol. 124, Issue 45 https://doi.org/10.1021/acs.jpcc.0c06902	journal	November 2020
Evaluation of cation-exchanged zeolite adsorbents for post-combustion carbon dioxide capture Bae, Tae-Hyun; Hudson, Matthew R.; Mason, Jarad A. Energy Environ. Sci., Vol. 6, Issue 1 https://doi.org/10.1039/C2EE23337A	journal	January 2013
Large-Scale Computational Screening of Zeolites for Ethane/Ethene Separation Kim, Jihan; Lin, Li-Chiang; Martin, Richard L. Langmuir, Vol. 28, Issue 32 https://doi.org/10.1021/la302230z	journal	August 2012
Predicting multicomponent adsorption: 50 years of the ideal adsorbed solution theory Walton, Krista S.; Sholl, David S. AIChE Journal, Vol. 61, Issue 9 https://doi.org/10.1002/aic.14878	journal	August 2015
Evaluation of Ideal Adsorbed Solution Theory as a Tool for the Design of Metal–Organic Framework Materials Cessford, Naomi F.; Seaton, Nigel A.; Düren, Tina Industrial & Engineering Chemistry Research, Vol. 51, Issue 13 https://doi.org/10.1021/ie202219w	journal	March 2012
An Ideal Absorbed Solution Theory (IAST) Study of Adsorption Equilibria of Binary Mixtures of Methane and Ethane on a Templated Carbon Chen, Jiahui; Loo, Leslie S.; Wang, Kean Journal of Chemical & Engineering Data, Vol. 56, Issue 4 https://doi.org/10.1021/je101099c	journal	April 2011
A Collection of More than 900 Gas Mixture Adsorption Experiments in Porous Materials from Literature Meta-Analysis Cai, Xuqing; Gharagheizi, Farhad; Bingel, Lukas W. Industrial & Engineering Chemistry Research, Vol. 60, Issue 1 https://doi.org/10.1021/acs.iecr.0c05398	journal	December 2020
Adsorption-Based Separation of Near-Azeotropic Mixtures—A Challenging Example for High-Throughput Development of Adsorbents Tang, Dai; Gharagheizi, Farhad; Sholl, David S. The Journal of Physical Chemistry B, Vol. 125, Issue 3 https://doi.org/10.1021/acs.jpcb.0c10764	journal	January 2021
pyIAST: Ideal adsorbed solution theory (IAST) Python package Simon, Cory M.; Smit, Berend; Haranczyk, Maciej Computer Physics Communications, Vol. 200 https://doi.org/10.1016/j.cpc.2015.11.016	journal	March 2016
Tuning porosity in macroscopic monolithic metal-organic frameworks for exceptional natural gas storage Connolly, B. M.; Aragones-Anglada, M.; Gandara-Loe, J. Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-10185-1	journal	May 2019
Modeling Amorphous Microporous Polymers for CO ₂ Capture and Separations Kupgan, Grit; Abbott, Lauren J.; Hart, Kyle E. Chemical Reviews, Vol. 118, Issue 11 https://doi.org/10.1021/acs.chemrev.7b00691	journal	May 2018
Inverse design of nanoporous crystalline reticular materials with deep generative models Yao, Zhenpeng; Sánchez-Lengeling, Benjamín; Bobbitt, N. Scott Nature Machine Intelligence, Vol. 3, Issue 1 https://doi.org/10.1038/s42256-020-00271-1	journal	January 2021
A Combinatorial Method for Generating New Zeolite Frameworks Treacy, M. M. J.; Rao, S.; Rivin, I. Proceedings from the Ninth International Zeolite Conference https://doi.org/10.1016/B978-1-4832-8383-8.50044-1	book	January 1993
Enumeration of periodic tetrahedral frameworks. II. Polynodal graphs Treacy, M. M. J.; Rivin, I.; Balkovsky, E. Microporous and Mesoporous Materials, Vol. 74, Issue 1-3 https://doi.org/10.1016/j.micromeso.2004.06.013	journal	September 2004
Enumeration of periodic tetrahedral frameworks Zeitschrift für Kristallographie - Crystalline Materials, Vol. 212, Issue 11 https://doi.org/10.1524/zkri.1997.212.11.768	journal	November 1997
A geometric solution to the largest-free-sphere problem in zeolite frameworks Foster, M. D.; Rivin, I.; Treacy, M. M. J. Microporous and Mesoporous Materials, Vol. 90, Issue 1-3 https://doi.org/10.1016/j.micromeso.2005.08.025	journal	March 2006
GULP: A computer program for the symmetry-adapted simulation of solids Gale, Julian D. Journal of the Chemical Society, Faraday Transactions, Vol. 93, Issue 4 https://doi.org/10.1039/a606455h	journal	January 1997
Evaluation Measures of the Classification Performance of Imbalanced Data Sets Gu, Qiong; Zhu, Li; Cai, Zhihua Communications in Computer and Information Science https://doi.org/10.1007/978-3-642-04962-0_53	book	January 2009
Analysis of regression in game theory approach Lipovetsky, Stan; Conklin, Michael Applied Stochastic Models in Business and Industry, Vol. 17, Issue 4 https://doi.org/10.1002/asmb.446	journal	October 2001
Explaining prediction models and individual predictions with feature contributions Štrumbelj, Erik; Kononenko, Igor Knowledge and Information Systems, Vol. 41, Issue 3 https://doi.org/10.1007/s10115-013-0679-x	journal	August 2013
Significant Temperature Dependence of the Isosteric Heats of Adsorption of Gases in Zeolites Demonstrated by Experiments and Molecular Simulations Hyla, Alexander S.; Fang, Hanjun; Boulfelfel, Salah Eddine The Journal of Physical Chemistry C, Vol. 123, Issue 33 https://doi.org/10.1021/acs.jpcc.9b05758	journal	July 2019
Monte Carlo Simulation Studies of Heats of Adsorption in Heterogeneous Solids Vuong, T.; Monson, P. A. Langmuir, Vol. 12, Issue 22 https://doi.org/10.1021/la960325m	journal	January 1996
Isosteric heats of multicomponent adsorption: thermodynamics and computer simulations Karavias, Fokion.; Myers, Alan L. Langmuir, Vol. 7, Issue 12 https://doi.org/10.1021/la00060a035	journal	December 1991
In silico screening and design strategies of ethane‐selective metal–organic frameworks for ethane/ethylene separation Tang, Hongjian; Jiang, Jianwen AIChE Journal, Vol. 67, Issue 3 https://doi.org/10.1002/aic.17025	journal	September 2020
Comprehensive Assessment of the Accuracy of the Ideal Adsorbed Solution Theory for Predicting Binary Adsorption of Gas Mixtures in Porous Materials Gharagheizi, Farhad; Sholl, David S. Industrial & Engineering Chemistry Research, Vol. 61, Issue 1 https://doi.org/10.1021/acs.iecr.1c03876	journal	December 2021
C₂/C₃ Hydrocarbon Separation by Pressure Swing Adsorption on MIL-100(Fe) Martins, Vanessa F. D.; Seabra, Rute; Silva, Paulo Industrial & Engineering Chemistry Research, Vol. 59, Issue 22 https://doi.org/10.1021/acs.iecr.0c00410	journal	April 2020
CO₂ Capture by Temperature Swing Adsorption: Use of Hot CO₂-Rich Gas for Regeneration Ntiamoah, Augustine; Ling, Jianghua; Xiao, Penny Industrial & Engineering Chemistry Research, Vol. 55, Issue 3 https://doi.org/10.1021/acs.iecr.5b01384	journal	January 2016
Temperature swing adsorption for CO2 capture: Thermal design and management on adsorption bed with single-tube/three-tube internal heat exchanger Chen, Lijin; Deng, Shuai; Zhao, Ruikai Applied Thermal Engineering, Vol. 199 https://doi.org/10.1016/j.applthermaleng.2021.117538	journal	November 2021
The Synthesis of an Extra-Large-Pore Zeolite with Double Three-Ring Building Units and a Low Framework Density Jiang, Jiuxing; Jorda, Jose L.; Diaz-Cabanas, Maria J. Angewandte Chemie International Edition, Vol. 49, Issue 29 https://doi.org/10.1002/anie.201001506	journal	June 2010
Germanosilicate zeolite ITQ-44 with extra-large 18-rings synthesized using a commercial quaternary ammonium as a structure-directing agent Qian, Kun; Wang, Yilin; Liang, Zhiqiang RSC Advances, Vol. 5, Issue 78 https://doi.org/10.1039/C5RA09942K	journal	January 2015
Alkyl-imidazolium templating synthesis to extra-large-pore aluminogermanosilicate zeolite IRR with enhanced Al substitution and excellent catalytic performance in bulky molecule acetalization Li, Haojie; Hou, Xiaozhe; Zhang, Ling Journal of Porous Materials, Vol. 30, Issue 4 https://doi.org/10.1007/s10934-023-01422-6	journal	January 2023
Simple Quaternary Ammonium Cations-Templated Syntheses of Extra-Large Pore Germanosilicate Zeolites Bai, Risheng; Sun, Qiming; Wang, Ning Chemistry of Materials, Vol. 28, Issue 18 https://doi.org/10.1021/acs.chemmater.6b03179	journal	September 2016
Catalytic Cracking of Crude Oil: Mini Review of Catalyst Formulations for Enhanced Selectivity to Light Olefins Tanimu, Abdulkadir; Tanimu, Gazali; Alasiri, Hassan Energy & Fuels, Vol. 36, Issue 10 https://doi.org/10.1021/acs.energyfuels.2c00567	journal	May 2022
The Synthesis of an Extra‐Large‐Pore Zeolite with Double Three‐Ring Building Units and a Low Framework Density Jiang, Jiuxing; Jorda, Jose L.; Diaz‐Cabanas, Maria J. Angewandte Chemie, Vol. 122, Issue 29 https://doi.org/10.1002/ange.201001506	journal	June 2010
An Extra-Large-Pore Zeolite with Intersecting 18-, 12-, and 10-Membered Ring Channels Chen, Fei-Jian; Xu, Yan; Du, Hong-Bin Angewandte Chemie International Edition, Vol. 53, Issue 36 https://doi.org/10.1002/anie.201404608	journal	July 2014
Crystal Structure of ITQ-26, a 3D Framework with Extra-Large Pores Dorset, Douglas L.; Strohmaier, Karl G.; Kliewer, Chris E. Chemistry of Materials, Vol. 20, Issue 16 https://doi.org/10.1021/cm801126t	journal	July 2008
Synthesis and Structure of a 22 × 12 × 12 Extra-Large Pore Zeolite ITQ-56 Determined by 3D Electron Diffraction Kapaca, Elina; Jiang, Jiuxing; Cho, Jung Journal of the American Chemical Society, Vol. 143, Issue 23 https://doi.org/10.1021/jacs.1c02654	journal	June 2021
Tschortnerite, a copper-bearing zeolite from the Bellberg volcano, Eifel, Germany Effenberger, H.; Giester, G.; Krause, W. American Mineralogist, Vol. 83, Issue 5-6 https://doi.org/10.2138/am-1998-5-620	journal	June 1998
Gas-phase simulated moving bed: Propane/propylene separation on 13X zeolite Martins, Vanessa F. D.; Ribeiro, Ana M.; Plaza, Marta G. Journal of Chromatography A, Vol. 1423 https://doi.org/10.1016/j.chroma.2015.10.038	journal	December 2015
Entropy effects during sorption of alkanes in zeolites Krishna, Rajamani; Smit, Berend; Calero, Sofia Chemical Society Reviews, Vol. 31, Issue 3 https://doi.org/10.1039/b101267n	journal	April 2002
Investigation of entropy effects during sorption of mixtures of alkanes in MFI zeolite Krishna, R. Chemical Engineering Journal, Vol. 88, Issue 1-3 https://doi.org/10.1016/S1385-8947(01)00253-4	journal	September 2002

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