Vapor‐ and liquid‐phase adsorption of alcohol and water in silicalite‐1 synthesized in fluoride media

DeJaco, Robert F.; Dorneles de Mello, Matheus; Nguyen, Huong Giang T.; Jeon, Mi Young; van Zee, Roger D.; Tsapatsis, Michael; Siepmann, Joern Ilja

doi:10.1002/aic.16868

Title: Vapor‐ and liquid‐phase adsorption of alcohol and water in silicalite‐1 synthesized in fluoride media

Journal Article · 05 January 2020 · AIChE Journal

DOI: https://doi.org/10.1002/aic.16868 · OSTI ID:1581200

^[1];

^[2]; Nguyen, Huong Giang T. ^[3]; Jeon, Mi Young ^[2]; van Zee, Roger D. ^[3];

^[4];

^[1]

Department of Chemical Engineering and Materials Science University of Minnesota Minneapolis MN, Department of Chemistry and Chemical Theory Center University of Minnesota Minneapolis MN
Department of Chemical Engineering and Materials Science University of Minnesota Minneapolis MN
Facility for Adsorbent Characterization and Testing, Material Measurement Laboratory National Institute of Standards and Technology Gaithersburg MD
Department of Chemical Engineering and Materials Science University of Minnesota Minneapolis MN, Department of Chemical and Biomolecular Engineering Johns Hopkins University Baltimore MD, Department of Research and Exploratory Development, Applied Physics Laboratory Johns Hopkins University Laurel MD

Abstract In this work, batch‐adsorption experiments and molecular simulations are employed to probe the adsorption of binary mixtures containing ethanol or a linear alkane‐1, n ‐diol solvated in water or ethanol onto silicalite‐1. Since the batch‐adsorption experiments require an additional relationship to determine the amount of solute (and solvent) adsorbed, as only the bulk liquid reservoir can be probed directly, molecular simulations are used to provide a relationship between solute and solvent adsorption for input to the experimental bulk measurements. The combination of bulk experimental measurements and simulated solute–solvent relationship yields solvent and solute loadings that are self‐consistent with simulation alone, and allow for an assessment of the various assumptions made in the literature. At low solution concentrations, the solute loading calculated is independent of the assumption made. At high concentrations, a negligent choice of assumption can lead to systematic overestimation or underestimation of calculated solute loading.

View Accepted Manuscript (Publisher)

Cite

Export

Save

Sponsoring Organization:: USDOE

Grant/Contract Number:: EE0006878

OSTI ID:: 1581200

Journal Information:: AIChE Journal, Journal Name: AIChE Journal Journal Issue: 4 Vol. 66; ISSN 0001-1541

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: United States

Language:: English

References (66)

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
Molecular Competition Effects in Liquid-Phase Adsorption of Long-Chain n-Alkane Mixtures in ZSM-5 Zeolite Pores Denayer, Joeri F. M.; De Meyer, Kurt; Martens, Johan A. Angewandte Chemie International Edition, Vol. 42, Issue 24 https://doi.org/10.1002/anie.200351012	journal	June 2003
Adsorption of HMF from Water/DMSO Solutions onto Hydrophobic Zeolites: Experiment and Simulation Xiong, Ruichang; León, Marta; Nikolakis, Vladimiros ChemSusChem, Vol. 7, Issue 1 https://doi.org/10.1002/cssc.201300408	journal	September 2013
Chemicals from Biomass: Combining Ring-Opening Tautomerization and Hydrogenation Reactions to Produce 1,5-Pentanediol from Furfural Brentzel, Zachary J.; Barnett, Kevin J.; Huang, Kefeng ChemSusChem, Vol. 10, Issue 7 https://doi.org/10.1002/cssc.201700178	journal	March 2017
Concentration of alcohols by adsorption on silicalite Milestone, Neil B.; Bibby, David M. Journal of Chemical Technology and Biotechnology, Vol. 31, Issue 1 https://doi.org/10.1002/jctb.503310198	journal	January 1981
Adsorption of alcohols from aqueous solution by ZSM-5 Milestone, Neil B.; Bibby, David M. Journal of Chemical Technology and Biotechnology. Chemical Technology, Vol. 34, Issue 2 https://doi.org/10.1002/jctb.5040340205	journal	February 1984
The Dehydration of Fructose Towards 5-Hydroxymethylfurfural Using Activated Carbon as Adsorbent Vinke, P.; van Bekkum, H. Starch - Stärke, Vol. 44, Issue 3 https://doi.org/10.1002/star.19920440303	journal	January 1992
Selective cyclodehydration of diols on zeolites Bezouhanova, C. P.; Jabur, F. A. Reaction Kinetics & Catalysis Letters, Vol. 51, Issue 1 https://doi.org/10.1007/BF02062493	journal	November 1993
Evaluation of Experimental Methods for the Study of Liquid-Phase Adsorption of Alkane/Alkene Mixtures on Y Zeolites Daems, Inge; Leflaive, Philibert; Méthivier, Alain Adsorption, Vol. 11, Issue S1 https://doi.org/10.1007/s10450-005-5921-8	journal	July 2005
MFI zeolite as adsorbent for selective recovery of hydrocarbons from ABE fermentation broths Faisal, Abrar; Zarebska, Agata; Saremi, Pardis Adsorption, Vol. 20, Issue 2-3 https://doi.org/10.1007/s10450-013-9576-6	journal	September 2013
Single- and multicomponent sorption/diffusion of hydrocarbons from their iso-octane solution in H-ZSM-5 zeolite Choudhary, V. R.; Akolekar, D. B.; Singh, A. P. Chemical Engineering Science, Vol. 44, Issue 5 https://doi.org/10.1016/0009-2509(89)87004-6	journal	January 1989
Adsorption from solution of nonelectrolytes by microporous crystalline solids: Ethanol—water/silicalite system Farhadpour, Farhad A.; Bono, Awang Journal of Colloid and Interface Science, Vol. 124, Issue 1 https://doi.org/10.1016/0021-9797(88)90341-4	journal	July 1988
Separation of 1,3-propanediol from glycerol and glucose using a ZSM-5 zeolite membrane Li, S. Journal of Membrane Science, Vol. 191, Issue 1-2 https://doi.org/10.1016/S0376-7388(01)00448-3	journal	September 2001
Amino cyclization of terminal (α,ω)-diols over modified ZSM-5 catalysts Radha Rani, V.; Srinivas, N.; Kulkarni, S. J. Journal of Molecular Catalysis A: Chemical, Vol. 187, Issue 2 https://doi.org/10.1016/S1381-1169(02)00208-X	journal	September 2002
Adsorption equilibria of bio-based butanol solutions using zeolite Oudshoorn, Arjan; van der Wielen, Luuk A. M.; Straathof, Adrie J. J. Biochemical Engineering Journal, Vol. 48, Issue 1 https://doi.org/10.1016/j.bej.2009.08.014	journal	December 2009
Applying the wave theory to fixed-bed dynamics of Metal-Organic Frameworks exhibiting stepped adsorption isotherms: Water/ethanol separation on ZIF-8 Cousin-Saint-Remi, Julien; Denayer, Joeri F. M. Chemical Engineering Journal, Vol. 324 https://doi.org/10.1016/j.cej.2017.04.126	journal	September 2017
Recovery of HMF from aqueous solution by zeolitic imidazolate frameworks Jin, Hua; Li, Yanshuo; Liu, Xinlei Chemical Engineering Science, Vol. 124 https://doi.org/10.1016/j.ces.2014.07.017	journal	March 2015
Synthesis of MEL type zeolite with different kinds of morphology for the recovery of 1-butanol from aqueous solution Sharma, Pankaj; Chung, Wook-Jin Desalination, Vol. 275, Issue 1-3 https://doi.org/10.1016/j.desal.2011.02.049	journal	July 2011
A study of packing induced selectivity effects in the liquid phase adsorption of alkane/alkene mixtures on NaY Daems, Inge; Leflaive, Philibert; Méthivier, Alain Microporous and Mesoporous Materials, Vol. 82, Issue 1-2 https://doi.org/10.1016/j.micromeso.2005.03.013	journal	July 2005
Adsorption of benzene mixtures on silicalite-1 and NaX zeolites Yu, Miao; Hunter, Jacob T.; Falconer, John L. Microporous and Mesoporous Materials, Vol. 96, Issue 1-3 https://doi.org/10.1016/j.micromeso.2006.07.027	journal	November 2006
Adsorption of fermentation inhibitors from lignocellulosic biomass hydrolyzates for improved ethanol yield and value-added product recovery Ranjan, Rajiv; Thust, Stefan; Gounaris, Chrysanthos E. Microporous and Mesoporous Materials, Vol. 122, Issue 1-3 https://doi.org/10.1016/j.micromeso.2009.02.025	journal	June 2009
Selective adsorption of HMF on porous carbons from fructose/DMSO mixtures Rajabbeigi, Nafiseh; Ranjan, Rajiv; Tsapatsis, Michael Microporous and Mesoporous Materials, Vol. 158 https://doi.org/10.1016/j.micromeso.2012.03.047	journal	August 2012
Elucidating structure–properties relations for the design of highly selective carbon-based HMF sorbents Yoo, Won Cheol; Rajabbeigi, Nafiseh; Mallon, Elizabeth E. Microporous and Mesoporous Materials, Vol. 184 https://doi.org/10.1016/j.micromeso.2013.10.001	journal	January 2014
Separation of isomaltose from high sugar concentrated enzyme reaction mixture by dealuminated β-zeolite Berensmeier, S.; Buchholz, K. Separation and Purification Technology, Vol. 38, Issue 2 https://doi.org/10.1016/j.seppur.2003.10.012	journal	August 2004
Adsorption of Biomass-Derived Polyols onto Metal–Organic Frameworks from Aqueous Solutions Jin, Hua; Li, Yanshuo; Yang, Weishen Industrial & Engineering Chemistry Research, Vol. 57, Issue 35 https://doi.org/10.1021/acs.iecr.8b01372	journal	August 2018
Densities, Viscosities, Refractive Indices, and Excess Properties of Aqueous 1,2-Etanediol, 1,3-Propanediol, 1,4-Butanediol, and 1,5-Pentanediol Binary Mixtures Moosavi, Mehrdad; Rostami, Abbas Ali Journal of Chemical & Engineering Data, Vol. 62, Issue 1 https://doi.org/10.1021/acs.jced.6b00526	journal	November 2016
ACS Virtual Issue on Multicomponent Systems: Absorption, Adsorption, and Diffusion Siepmann, J. Ilja; Brennecke, Joan F.; Allen, David T. Journal of Chemical & Engineering Data, Vol. 63, Issue 10 https://doi.org/10.1021/acs.jced.8b00842	journal	September 2018
Adsorption of Water and Butanol in Silicalite-1 Film Studied with in Situ Attenuated Total Reflectance–Fourier Transform Infrared Spectroscopy Farzaneh, Amirfarrokh; Zhou, Ming; Potapova, Elisaveta Langmuir, Vol. 31, Issue 17 https://doi.org/10.1021/acs.langmuir.5b00489	journal	April 2015
Adsorptive Separation of 1-Butanol from Aqueous Solutions Using MFI- and FER-Type Zeolite Frameworks: A Monte Carlo Study DeJaco, Robert F.; Bai, Peng; Tsapatsis, Michael Langmuir, Vol. 32, Issue 8 https://doi.org/10.1021/acs.langmuir.5b04483	journal	February 2016
Insights into Supramolecular Sites Responsible for Complete Separation of Biomass-Derived Phenolics and Glucose in Metal–Organic Framework NU-1000 Yabushita, Mizuho; Li, Peng; Durkin, Kathleen A. Langmuir, Vol. 33, Issue 17 https://doi.org/10.1021/acs.langmuir.7b00045	journal	April 2017
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
Conversion of Furfural to 1,5-Pentanediol: Process Synthesis and Analysis Huang, Kefeng; Brentzel, Zachary J.; Barnett, Kevin J. ACS Sustainable Chemistry & Engineering, Vol. 5, Issue 6 https://doi.org/10.1021/acssuschemeng.7b00059	journal	May 2017
Effects of Zeolite Membrane Structure on the Separation of 1,3-Propanediol from Glycerol and Glucose by Pervaporation Li, Shiguang; Tuan, Vu A.; Falconer, John L. Chemistry of Materials, Vol. 13, Issue 5 https://doi.org/10.1021/cm000907w	journal	May 2001
Separation of 1,3-Propanediol from Aqueous Solutions Using Pervaporation through an X-type Zeolite Membrane Li, Shiguang; Tuan, Vu A.; Falconer, John L. Industrial & Engineering Chemistry Research, Vol. 40, Issue 8 https://doi.org/10.1021/ie000905l	journal	April 2001
Evaluation of Zeolites in Production of Tetrahydrofuran from 1,4-Butanediol: Performance Tests and Kinetic Investigations Aghaziarati, Mahmoud; Kazemeini, Mohammad; Soltanieh, Mohammad Industrial & Engineering Chemistry Research, Vol. 46, Issue 3 https://doi.org/10.1021/ie061062m	journal	January 2007
Removal of the Fermentation Inhibitor, Furfural, Using Activated Carbon in Cellulosic-Ethanol Production Zhang, Kuang; Agrawal, Manoj; Harper, Justin Industrial & Engineering Chemistry Research, Vol. 50, Issue 24 https://doi.org/10.1021/ie2013983	journal	December 2011
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
Partial Molar Volumes and Partial Molar Isentropic Compressions of Selected Alkane-α,ω-diols at Infinite Dilution in Water at Temperatures T = (278 to 318) K and Atmospheric Pressure Hnědkovský, Lubomír; Cibulka, Ivan Journal of Chemical & Engineering Data, Vol. 58, Issue 6 https://doi.org/10.1021/je4001203	journal	May 2013
Viscosity and Density of Water + Ethyl Acetate + Ethanol Mixtures at 298.15 and 318.15 K and Atmospheric Pressure Pires, Rui M.; Costa, Henrique F.; Ferreira, Abel G. M. Journal of Chemical & Engineering Data, Vol. 52, Issue 4 https://doi.org/10.1021/je600565m	journal	July 2007
Monte Carlo Calculations for Alcohols and Their Mixtures with Alkanes. Transferable Potentials for Phase Equilibria. 5. United-Atom Description of Primary, Secondary, and Tertiary Alcohols Chen, Bin; Potoff, Jeffrey J.; Siepmann, J. Ilja The Journal of Physical Chemistry B, Vol. 105, Issue 15 https://doi.org/10.1021/jp003882x	journal	April 2001
Packing Effects in the Liquid-Phase Adsorption of C ₅ _- C ₂₂ n -Alkanes on ZSM-5 De Meyer, Kurt M. A.; Chempath, Shaji; Denayer, Joeri F. M. The Journal of Physical Chemistry B, Vol. 107, Issue 39 https://doi.org/10.1021/jp0354144	journal	October 2003
Transferable Potentials for Phase Equilibria. 6. United-Atom Description for Ethers, Glycols, Ketones, and Aldehydes Stubbs, John M.; Potoff, Jeffrey J.; Siepmann, J. Ilja The Journal of Physical Chemistry B, Vol. 108, Issue 45 https://doi.org/10.1021/jp049459w	journal	November 2004
Adsorption and Separation of C1−C8 Alcohols on SAPO-34 Remy, Tom; Cousin Saint Remi, Julien; Singh, Ranjeet The Journal of Physical Chemistry C, Vol. 115, Issue 16 https://doi.org/10.1021/jp111615e	journal	April 2011
Nonuniform Chain-Length-Dependent Diffusion of Short 1-Alcohols in SAPO-34 in Liquid Phase Cousin Saint Remi, Julien; Baron, Gino V.; Denayer, Joeri F. M. The Journal of Physical Chemistry C, Vol. 117, Issue 19 https://doi.org/10.1021/jp312287k	journal	May 2013
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
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
Adsorption of Liquid Mixtures on Silicalite-1 Zeolite: A Density-Bottle Method Yu, Miao; Falconer, John L.; Noble, Richard D. Langmuir, Vol. 21, Issue 16 https://doi.org/10.1021/la050856n	journal	August 2005
Ethanol, Acetic Acid, and Water Adsorption from Binary and Ternary Liquid Mixtures on High-Silica Zeolites Bowen, Travis C.; Vane, Leland M. Langmuir, Vol. 22, Issue 8 https://doi.org/10.1021/la052538u	journal	April 2006
Hydrogen Bonding Effects in Adsorption of Water−Alcohol Mixtures in Zeolites and the Consequences for the Characteristics of the Maxwell−Stefan Diffusivities Krishna, Rajamani; van Baten, Jasper M. Langmuir, Vol. 26, Issue 13 https://doi.org/10.1021/la100737c	journal	July 2010
Multicomponent Adsorption of Alcohols onto Silicalite-1 from Aqueous Solution: Isotherms, Structural Analysis, and Assessment of Ideal Adsorbed Solution Theory Bai, Peng; Tsapatsis, Michael; Siepmann, J. Ilja Langmuir, Vol. 28, Issue 44 https://doi.org/10.1021/la303247c	journal	October 2012
Probing the Relationship between Silicalite-1 Defects and Polyol Adsorption Properties Mallon, Elizabeth E.; Jeon, Mi Young; Navarro, Marta Langmuir, Vol. 29, Issue 22 https://doi.org/10.1021/la4001494	journal	May 2013
Adsorption of the Compounds Encountered in Monosaccharide Dehydration in Zeolite Beta León, Marta; Swift, T. Dallas; Nikolakis, Vladimiros Langmuir, Vol. 29, Issue 22 https://doi.org/10.1021/la401138g	journal	May 2013
The Effect of Local Defects on Water Adsorption in Silicalite-1 Zeolite: A Joint Experimental and Molecular Simulation Study Trzpit, M.; Soulard, M.; Patarin, J. Langmuir, Vol. 23, Issue 20 https://doi.org/10.1021/la7011205	journal	September 2007
Nonequilibrium Aspects of Adsorption from a Dilute Aqueous Solution of 1-Propanol onto Activated Carbon: Interrelation between the Sorbent “Concentration” Effect and Metastability Mészáros, R.; Nagy, M.; Varga, I. Langmuir, Vol. 15, Issue 4 https://doi.org/10.1021/la980849h	journal	February 1999
Selective Liquid Phase Adsorption of 5-Hydroxymethylfurfural on Nanoporous Hyper-Cross-Linked Polymers Detoni, Chaline; Gierlich, Christian Henning; Rose, Marcus ACS Sustainable Chemistry & Engineering, Vol. 2, Issue 10 https://doi.org/10.1021/sc5004264	journal	August 2014
Length exclusion in the adsorption of chain molecules on chabazite type zeolites Daems, Inge; Singh, Ranjeet; Baron, Gino Chemical Communications, Issue 13 https://doi.org/10.1039/b615661d	journal	January 2007
Understanding the unique sorption of alkane- α , ω -diols in silicalite-1 DeJaco, Robert F.; Elyassi, Bahman; Dorneles de Mello, Matheus The Journal of Chemical Physics, Vol. 149, Issue 7 https://doi.org/10.1063/1.5026937	journal	August 2018
Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble Panagiotopoulos, Athanassios Z. Molecular Physics, Vol. 61, Issue 4 https://doi.org/10.1080/00268978700101491	journal	July 1987
Phase equilibria by simulation in the Gibbs ensemble: Alternative derivation, generalization and application to mixture and membrane equilibria Panagiotopoulos, A. Z.; Quirke, N.; Stapleton, M. Molecular Physics, Vol. 63, Issue 4 https://doi.org/10.1080/00268978800100361	journal	March 1988
Computer simulations in the Gibbs ensemble Smit, B.; De Smedt, Ph.; Frenkel, D. Molecular Physics, Vol. 68, Issue 4 https://doi.org/10.1080/00268978900102641	journal	November 1989
Adsorption of congo red onto activated carbons having different surface properties: studies of kinetics and adsorption equilibrium Belhachemi, Meriem; Addoun, Fatima Desalination and Water Treatment, Vol. 37, Issue 1-3 https://doi.org/10.1080/19443994.2012.661263	journal	January 2012
A β-naphthol-modified hyper-cross-linked resin for adsorption of p- aminobenzoic acid from aqueous solutions Wang, Xiaomei; Zeng, Qinglin; Huang, Jianhan Desalination and Water Treatment, Vol. 54, Issue 7 https://doi.org/10.1080/19443994.2014.893543	journal	February 2014
On the location and disorder of the tetrapropylammonium (TPA) ion in zeolite ZSM-5 with improved framework accuracy van Koningsveld, H.; van Bekkum, H.; Jansen, J. C. Acta Crystallographica Section B Structural Science, Vol. 43, Issue 2 https://doi.org/10.1107/S0108768187098173	journal	April 1987
Adsorption of Hydrocarbon Chloro-Derivatives onto DTO Commercial Activated Carbon from Multi-Component Aqueous Solutions Pelech, Robert; Bembnowska, Anna; Milchert, Eugeniusz Adsorption Science & Technology, Vol. 21, Issue 8 https://doi.org/10.1260/026361703773581777	journal	October 2003
Adsorption of 1,2-Dichloropropane from Aqueous Solution onto Activated Carbon Pelech, Robert; Milchert, Eugeniusz Adsorption Science & Technology, Vol. 26, Issue 4 https://doi.org/10.1260/026361708786934442	journal	May 2008
Zeolites as alcohol adsorbents from aqueous solutions Cekova, Blagica; Kocev, Dragi; Kolcakovska, Elena Acta periodica technologica, Issue 37 https://doi.org/10.2298/APT0637083C	journal	January 2006

Similar Records

Understanding the unique sorption of alkane-α, ω-diols in silicalite-1

Journal Article · 2018 · Journal of Chemical Physics · OSTI ID:1540197

DeJaco, Robert F.; Elyassi, Bahman; Dorneles de Mello, Matheus; +3 more

Adsorption of ethanol and water vapor by Silicalite, a hydrophobic molecular sieve

Technical Report · 1982 · OSTI ID:6675663

Klein, S M

Recovery of ethanol from low concentration solution by adsorption with Silicalite

Technical Report · 1984 · OSTI ID:6032497

Ake, T R

Title: Vapor‐ and liquid‐phase adsorption of alcohol and water in silicalite‐1 synthesized in fluoride media

Citation Formats

References (66)

Similar Records

Related Subjects