Robert F DeJaco1,2, Matheus Dorneles de Mello1, Huong Giang T Nguyen3, Mi Young Jeon1, Roger D van Zee3, Michael Tsapatsis1,4,5, J Ilja Siepmann1,2. 1. Department of Chemical Engineering and Materials Science, University of Minnesota, 412 Washington Avenue SE, Minneapolis, Minnesota 55455-0132, United States. 2. Department of Chemistry and Chemical Theory Center, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455-0431, United States. 3. Facility for Adsorbent Characterization and Testing, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, United States. 4. Department of Chemical Biomolecular Engineering, Johns Hopkins University, 3400 North Charles Street, Baltimore, Maryland 21218, United States. 5. Department of Research and Exploratory Development, Applied Physics Laboratory, Johns Hopkins University, 11100 Johns Hopkins Road, Laurel, Maryland 20723-6099.
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 silicate-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 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.
In this work, batch-adsorption experiments and molecular simulations are employed to probe the adsorption of binary mixtures containing pan class="Chemical">ethanol or a linear alkane-1,n-diol solvated in water or ethanol onto silicate-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 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: Ruichang Xiong; Marta León; Vladimiros Nikolakis; Stanley I Sandler; Dionisios G Vlachos Journal: ChemSusChem Date: 2013-09-18 Impact factor: 8.928