DeJaco Robert F, de Mello Matheus Dorneles, Nguyen Huong Giang T, Jeon Mi Young, van Zee Roger D, Tsapatsis Michael, Siepmann J Ilja
Department of Chemical Engineering and Materials Science, University of Minnesota, 412 Washington Avenue SE, Minneapolis, Minnesota 55455-0132, United States.
Department of Chemistry and Chemical Theory Center, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455-0431, United States.
AIChE J. 2019;66. doi: 10.1002/aic.16868.
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.
在这项工作中，采用批量吸附实验和分子模拟来探究含有乙醇或溶解于水或乙醇中的直链烷-1,n-二醇的二元混合物在Silicate-1上的吸附情况。由于批量吸附实验需要额外的关系来确定溶质（以及吸附的溶剂，因为只能直接探测本体液体储库）的量，所以使用分子模拟来提供溶质和溶剂吸附之间的关系，以便输入到实验本体测量中。本体实验测量和模拟的溶质-溶剂关系相结合，产生了与单独模拟自洽的溶剂和溶质负载量，并允许对文献中做出的各种假设进行评估。在低溶液浓度下，计算出的溶质负载量与所做的假设无关。在高浓度下，假设选择不当可能导致计算出的溶质负载量出现系统性高估或低估。
