Vapor‐ and liquid‐phase adsorption of alcohol and water in silicalite‐1 synthesized in fluoride media
Abstract
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.
- Authors:
-
[1];
[2];
[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
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1581200
- Grant/Contract Number:
- DE‐EE0006878
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- AIChE Journal
- Additional Journal Information:
- Journal Name: AIChE Journal Journal Volume: 66 Journal Issue: 4; Journal ID: ISSN 0001-1541
- Publisher:
- Wiley Blackwell (John Wiley & Sons)
- Country of Publication:
- United States
- Language:
- English
Citation Formats
DeJaco, Robert F., Dorneles de Mello, Matheus, Nguyen, Huong Giang T., Jeon, Mi Young, van Zee, Roger D., Tsapatsis, Michael, and Siepmann, Joern Ilja. Vapor‐ and liquid‐phase adsorption of alcohol and water in silicalite‐1 synthesized in fluoride media. United States: N. p., 2020.
Web. doi:10.1002/aic.16868.
DeJaco, Robert F., Dorneles de Mello, Matheus, Nguyen, Huong Giang T., Jeon, Mi Young, van Zee, Roger D., Tsapatsis, Michael, & Siepmann, Joern Ilja. Vapor‐ and liquid‐phase adsorption of alcohol and water in silicalite‐1 synthesized in fluoride media. United States. https://doi.org/10.1002/aic.16868
DeJaco, Robert F., Dorneles de Mello, Matheus, Nguyen, Huong Giang T., Jeon, Mi Young, van Zee, Roger D., Tsapatsis, Michael, and Siepmann, Joern Ilja. Mon .
"Vapor‐ and liquid‐phase adsorption of alcohol and water in silicalite‐1 synthesized in fluoride media". United States. https://doi.org/10.1002/aic.16868.
@article{osti_1581200,
title = {Vapor‐ and liquid‐phase adsorption of alcohol and water in silicalite‐1 synthesized in fluoride media},
author = {DeJaco, Robert F. and Dorneles de Mello, Matheus and Nguyen, Huong Giang T. and Jeon, Mi Young and van Zee, Roger D. and Tsapatsis, Michael and Siepmann, Joern Ilja},
abstractNote = {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.},
doi = {10.1002/aic.16868},
journal = {AIChE Journal},
number = 4,
volume = 66,
place = {United States},
year = {Mon Jan 06 00:00:00 EST 2020},
month = {Mon Jan 06 00:00:00 EST 2020}
}
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