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PUBLICATIONS

Vapor- and Liquid-Phase Adsorption of Alcohol and Water in Silicalite-1 Synthesized in Fluoride Media

Published

Author(s)

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

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 measure- ments 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.
Citation
Aiche Journal
Pub Type
Journals

Download Paper

https://doi.org/10.1002/aic.16868
Local Download

Keywords

Vapor phase adsorption, liquid phase adsorption, liquid mixture adsorption, silicalite-1, coadsorption method
Theoretical chemistry and modeling

Citation

DeJaco, R. , de Mello, M. , Nguyen, H. , Jeon, M. , van Zee, R. , Tsapatsis, M. and Siepmann, I. (2019), Vapor- and Liquid-Phase Adsorption of Alcohol and Water in Silicalite-1 Synthesized in Fluoride Media, Aiche Journal, [online], https://doi.org/10.1002/aic.16868, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=928804 (Accessed October 13, 2025)

Issues

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Created November 20, 2019, Updated October 12, 2021
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