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.

中文翻译：

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在氟化物介质中合成的silicalite-1中汽相和液相对乙醇和水的吸附

在这项工作中，采用批吸附实验和分子模拟来探测含乙醇或线性烷烃-1，n的二元混合物的吸附二醇在水或乙醇中溶剂化到硅沸石-1上。由于分批吸附实验需要附加的关系来确定溶质（和溶剂）的吸附量，因为只能直接探测大量的储液池，因此使用分子模拟来提供溶质和溶剂吸附之间的关系，以输入到溶液中。实验性批量测量。大量实验测量值与模拟溶质-溶剂关系的组合产生的溶剂和溶质载荷与单独的模拟是自洽的，并且可以评估文献中的各种假设。在低溶液浓度下，计算出的溶质负荷与所做出的假设无关。在高浓度下