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Properties of an explicit, thermodynamic consistent model as intermediate between extended Langmuir and IAST mixture adsorption models
Adsorption ( IF 3.3 ) Pub Date : 2024-03-07 , DOI: 10.1007/s10450-024-00437-y
Tom R. C. Van Assche , Gino V. Baron , Joeri F. M. Denayer

The extended Langmuir (EL) model remains a popular tool within the adsorption community to describe mixture adsorption. Nevertheless, its thermodynamic consistency breaks down when the saturation capacities of the species differ. This effect also triggers large differences with other fundamental and popular models, the ideal adsorbed solution theory (IAST) and Nitta model, requiring an implicit calculation. A loading-explicit multicomponent model (dsEL) was proposed more recently and attracted attention by its implementation in open-source software. The thermodynamic consistency of dsEL is established here. Furthermore, to aid general model selection including this new model, predictive properties are presented in comparison to various other models, especially the popular EL and (Langmuir based) IAST. While the low loading predictions are similar for all models, the high pressure limit for EL varies from the preferential uptake of the smallest component (dsEL, IAST, Nitta). By presenting analytic equations for the infinite dilution behaviour and by introducing iso-selectivity lines, remaining differences with dsEL and IAST are easily demonstrated. In a model toolbox, dsEL models present themselves as relatively simple and robust, thermodynamically consistent, explicit modifications of the EL model, capturing various features of IAST.



中文翻译:

作为扩展 Langmuir 和 IAST 混合物吸附模型之间中间体的显式热力学一致模型的特性

扩展朗缪尔 (EL) 模型仍然是吸附界描述混合物吸附的流行工具。然而,当物种的饱和能力不同时,其热力学一致性就会被破坏。这种效应还引发了与其他基本和流行模型、理想吸附溶液理论(IAST)和 Nitta 模型的巨大差异,需要隐式计算。最近提出了显式加载多组件模型(dsEL),并因其在开源软件中的实现而引起了人们的关注。此处建立了 dsEL 的热力学一致性。此外,为了帮助包括此新模型在内的一般模型选择,与各种其他模型(尤其是流行的 EL 和(基于 Langmuir 的)IAST)进行比较,给出了预测属性。虽然所有模型的低负载预测都相似,但 EL 的高压限制与最小组件(dsEL、IAST、Nitta)的优先吸收不同。通过提出无限稀释行为的解析方程并引入等选择性线,可以轻松证明与 dsEL 和 IAST 的剩余差异。在模型工具箱中,dsEL 模型将自身呈现为相对简单且稳健、热力学一致、EL 模型的显式修改,捕获了 IAST 的各种特征。

更新日期:2024-03-07
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