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

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

doi:10.1002/aic.16868

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

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

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

9 Scopus citations

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.

Original language	English (US)
Article number	e16868
Journal	AIChE Journal
Volume	66
Issue number	4
DOIs	https://doi.org/10.1002/aic.16868
State	Published - Apr 1 2020

Bibliographical note

Funding Information:
This material is based upon work supported by the Department of Energy (DOE), Office of Energy Efficiency and Renewable Energy, under Award No. DE‐EE0006878 and also by the DOE Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences under Award DE‐FG02‐17ER1632. M.D.M.'s doctoral fellowship was partially supported by the Brazillian National Council for Scientific and Technological Development under grant 202982/2014‐9. The authors acknowledge the Minnesota Supercomputing Institute at the University of Minnesota for providing computational resources that contributed to this work.

Funding Information:
This material is based upon work supported by the Department of Energy (DOE), Office of Energy Efficiency and Renewable Energy, under Award No. DE-EE0006878 and also by the DOE Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences under Award DE-FG02-17ER1632. M.D.M.'s doctoral fellowship was partially supported by the Brazillian National Council for Scientific and Technological Development under grant 202982/2014-9. The authors acknowledge the Minnesota Supercomputing Institute at the University of Minnesota for providing computational resources that contributed to this work.

Funding Information:
Department of Energy, Office of Energy Efficiency and Renewable Energy, Grant/Award Number: DE‐EE0006878; Brazillian National Council for Scientific and Technological Development, Grant/Award Number: 202982/2014‐9; DOE Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences, Grant/Award Number: DE‐FG02‐17ER1632 Funding information

Publisher Copyright:
Published 2019. This article is a U.S. Government work and is in the public domain in the USA.

Keywords

Monte Carlo molecular simulation
adsorption/liquid
materials
separation techniques

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10.1002/aic.16868

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title = "Vapor- and liquid-phase adsorption of alcohol and water in silicalite-1 synthesized in fluoride media",

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.",

keywords = "Monte Carlo molecular simulation, adsorption/liquid, materials, separation techniques",

author = "DeJaco, {Robert F.} and {Dorneles de Mello}, Matheus and Nguyen, {Huong Giang T.} and Jeon, {Mi Young} and {van Zee}, {Roger D.} and Michael Tsapatsis and Siepmann, {Joern Ilja}",

note = "Funding Information: This material is based upon work supported by the Department of Energy (DOE), Office of Energy Efficiency and Renewable Energy, under Award No. DE‐EE0006878 and also by the DOE Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences under Award DE‐FG02‐17ER1632. M.D.M.'s doctoral fellowship was partially supported by the Brazillian National Council for Scientific and Technological Development under grant 202982/2014‐9. The authors acknowledge the Minnesota Supercomputing Institute at the University of Minnesota for providing computational resources that contributed to this work. Funding Information: This material is based upon work supported by the Department of Energy (DOE), Office of Energy Efficiency and Renewable Energy, under Award No. DE-EE0006878 and also by the DOE Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences under Award DE-FG02-17ER1632. M.D.M.'s doctoral fellowship was partially supported by the Brazillian National Council for Scientific and Technological Development under grant 202982/2014-9. The authors acknowledge the Minnesota Supercomputing Institute at the University of Minnesota for providing computational resources that contributed to this work. Funding Information: Department of Energy, Office of Energy Efficiency and Renewable Energy, Grant/Award Number: DE‐EE0006878; Brazillian National Council for Scientific and Technological Development, Grant/Award Number: 202982/2014‐9; DOE Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences, Grant/Award Number: DE‐FG02‐17ER1632 Funding information Publisher Copyright: Published 2019. This article is a U.S. Government work and is in the public domain in the USA.",

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AU - Dorneles de Mello, Matheus

AU - Nguyen, Huong Giang T.

AU - Jeon, Mi Young

AU - van Zee, Roger D.

AU - Tsapatsis, Michael

AU - Siepmann, Joern Ilja

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N2 - 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.

AB - 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.

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KW - separation techniques

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ER -

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

Abstract

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