Gallardo A, Guil J M, Lomba E, Almarza N G, Khatib S J, Cabrillo C, Sanz A, Pires J
Instituto de Química Física Rocasolano, CSIC, Serrano 119, E-28006 Madrid, Spain.
Instituto de Estructura de la Materia, CSIC, Serrano 123, E-28006 Madrid, Spain.
J Chem Phys. 2014 Jun 14;140(22):224701. doi: 10.1063/1.4880962.
In this paper we investigate the adsorption of various probe molecules in order to characterize the porous structure of a series of pillared interlayered clays (PILC). To that aim, volumetric and microcalorimetric adsorption experiments were performed on various Zr PILC samples using nitrogen, toluene, and mesitylene as probe molecules. For one of the samples, neutron scattering experiments were also performed using toluene as adsorbate. Various structural models are proposed and tested by means of a comprehensive computer simulation study, using both geometric and percolation analysis in combination with Grand Canonical Monte Carlo simulations in order to model the volumetric and microcalorimetric isotherms. On the basis of this analysis, we propose a series of structural models that aim at accounting for the adsorption experimental behavior, and make possible a microscopic interpretation of the role played by the different interactions and steric effects in the adsorption processes in these rather complex disordered microporous systems.
在本文中，我们研究了各种探针分子的吸附情况，以表征一系列柱撑层状黏土（PILC）的多孔结构。为此，使用氮气、甲苯和均三甲苯作为探针分子，对各种锆柱撑层状黏土样品进行了体积吸附和微量量热吸附实验。对于其中一个样品，还使用甲苯作为吸附质进行了中子散射实验。通过综合计算机模拟研究，提出并测试了各种结构模型，该研究结合了几何分析和渗流分析，并与巨正则蒙特卡罗模拟相结合，以模拟体积吸附等温线和微量量热等温线。基于此分析，我们提出了一系列结构模型，旨在解释吸附实验行为，并对这些相当复杂的无序微孔系统中吸附过程中不同相互作用和空间效应所起的作用进行微观解释。
