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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Theoretically Based Model for Competitive Adsorption of Subcritical Mixtures
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Theoretically Based Model for Competitive Adsorption of Subcritical Mixtures

机译：基于理论的亚临界混合物竞争吸附模型

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Numerous works have been achieved on the prediction of subcritical fluids, but most of them are about gas adsorption at low pressures or low concentrations, where adsorption consists in the formation of one adsorption layer. However, at higher pressures or concentrations, these mixtures can form an important number of adsorbed fluid layers and may exhibit a gas/liquid transition when the capillary condensation pressure is reached. In this work, we derive from the statistical mechanics a model predicting subcritical mixtures in such conditions. In the proposed model, the adsorbed molecules are supposed to be distributed in two distinct adsorption layers. Two parameters per adsorbed species characterize the interactions of the species in the adsorption layers. One additional parameter characterizes the adsorption capacity of the porous structures. To check the consistency of the model, Monte Carlo simulations on pure compound and mixtures adsorption are used as reference data. Our model shows improvements compared to the Ideal Adsorbed Solution Theory, whose adsorption isotherm are modeled with the BET model developed by Gritti et al. [J. Chromatogr, A 2002, 978, 81-107]. Especially, the predictions of the adsorbed phases compositions are in good agreement with molecular simulation results, in both gas and liquid states. The adsorbed amount in the gas phase are also correctly predicted. By introducing an additional empirical parameter which characterizes the liquid adsorption capacity, it is also possible to predict the adsorbed amounts for the liquid phase, providing a consistent approach to model the adsorption of liquid and gas mixtures.
机译：关于亚临界流体的预测已经完成了许多工作，但是大多数工作是在低压或低浓度下进行气体吸附，其中吸附在于形成一个吸附层。但是，在较高的压力或浓度下，这些混合物会形成大量吸附的流体层，并且在达到毛细管冷凝压力时可能会出现气/液转变。在这项工作中，我们从统计力学中得出了在这种情况下预测次临界混合物的模型。在提出的模型中，假定吸附分子分布在两个不同的吸附层中。每个吸附物质的两个参数表征了吸附层中物质的相互作用。一个附加参数表征了多孔结构的吸附能力。为了检查模型的一致性，将纯化合物和混合物吸附的Monte Carlo模拟用作参考数据。我们的模型显示出与理想吸附溶液理论相比的改进，理想吸附理论用Gritti等人开发的BET模型模拟了吸附等温线。 [J. Chromatogr，A 2002，978，81-107]。特别地，在气相和液相下，吸附相组成的预测都与分子模拟结果非常吻合。还可以正确预测气相中的吸附量。通过引入表征液体吸附容量的附加经验参数，还可以预测液相的吸附量，从而为模拟液体和气体混合物的吸附提供了一种一致的方法。

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