A priori predictions of type I and type V isotherms by the rigid adsorbent lattice fluid
A priori predictions of type I and type V isotherms by the rigid adsorbent lattice fluid
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DOI：
10.1007/s10450-019-00174-7
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发表时间：
2019-11-23
影响因子：
3.3
通讯作者：
Brandani, Stefano
中科院分区：
文献类型：
--
作者：
Verbraeken, Maarten C.;Brandani, Stefano
表现出非I型吸附行为的吸附剂在干燥和气体分离等工业应用中变得越来越重要。模拟这些过程的能力在过程优化和强化中是必不可少的，但需要在一系列条件下准确描述吸附等温线。在这里，我们描述了刚性吸附剂晶格流体如何能够先验地预测硅石-1中的I型和V型吸附行为。这些预测与实验观察到的这种疏水材料中的脂肪族（I型）和极性（V型）分子一致。V型行为与分子聚集有关，本文讨论了在预测等温线中控制这种行为存在/不存在的模型参数。发现固体孔隙率和吸附质相互作用能/能密度是等温线形状的决定因素。重要的是，该模型虽然热力学上是一致的，但它是宏观的，因此计算上很轻，只需要少量有意义的物理参数。
Adsorbents exhibiting non type I adsorption behaviour are becoming increasingly more important in industrial applications, such as drying and gas separation. The ability to model these processes is essential in process optimisation and intensification, but requires an accurate description of the adsorption isotherms under a range of conditions. Here we describe how the Rigid Adsorbent Lattice Fluid is capable of a priori predictions both type I and type V adsorption behaviour in silicalite-1. The predictions are consistent with experimental observations for aliphatic (type I) and polar (type V) molecules in this hydrophobic material. Type V behaviour is related to molecular clustering and the paper discusses the model parameters governing the presence/absence of this behaviour in the predicted isotherms. It is found that both the solid porosity and the adsorbate interaction energy/energy density are deciding factors for the isotherm shape. Importantly, the model, whilst thermodynamically consistent, is macroscopic and thus computationally light and requires only a small number of physically meaningful parameters.