Carbon Dioxide Research Centre (CO2RES), Universiti Teknologi PETRONAS, Bandar Seri Iskandar 32610, Perak, Malaysia.
Centre of Research in Ionic Liquids (CORIL), Universiti Teknologi PETRONAS, Bandar Seri Iskandar 32610, Perak, Malaysia.
Molecules. 2023 Mar 28;28(7):3016. doi: 10.3390/molecules28073016.
Ideal Adsorbed Solution Theory (IAST) is a predictive model that does not require any mixture data. In gas purification and separation processes, IAST is used to predict multicomponent adsorption equilibrium and selectivity based solely on experimental single-component adsorption isotherms. In this work, the mixed gas adsorption isotherms were predicted using IAST calculations with the Python package (pyIAST). The experimental CO and CH single-component adsorption isotherms of Mg-gallate were first fitted to isotherm models in which the experimental data best fit the Langmuir model. The presence of CH in the gas mixture contributed to a lower predicted amount of adsorbed CO due to the competitive adsorption among the different components. Nevertheless, CO adsorption was more favorable and resulted in a higher predicted adsorbed amount than CH. Mg-gallate showed a stronger affinity for CO molecules and hence contributed to a higher CO adsorption capacity even with the coexistence of a CO/CH mixture. Very high IAST selectivity values for CO/CH were obtained which increased as the gas phase mole fraction of CO approached unity. Therefore, IAST calculations suggest that Mg-gallate can act as a potential adsorbent for the separation of CO/CH mixed gas.
理想吸附溶液理论（IAST）是一种无需任何混合物数据的预测模型。在气体净化和分离过程中，IAST 用于仅根据实验单组分吸附等温线预测多组分吸附平衡和选择性。在这项工作中，使用 Python 包（pyIAST）进行 IAST 计算来预测混合气体的吸附等温线。首先，将 Mg-没食子酸盐的实验 CO 和 CH 单组分吸附等温线拟合到等温线模型中，实验数据最符合朗缪尔模型。由于不同组分之间的竞争吸附，CH 存在于混合气体中导致预测的 CO 吸附量降低。然而，CO 的吸附更有利，导致预测的吸附量高于 CH。Mg-没食子酸盐对 CO 分子具有更强的亲和力，因此即使共存 CO/CH 混合物，也会导致更高的 CO 吸附容量。获得了非常高的 CO/CH 的 IAST 选择性值，随着气相 CO 摩尔分数接近 1，选择性值增加。因此，IAST 计算表明，Mg-没食子酸盐可用作 CO/CH 混合气体分离的潜在吸附剂。
