Weinberger B, Darkrim-Lamari F, Levesque D
LIMHP UPR CNRS 1311, Université Paris XIII, 93430 Villetaneuse, France.
J Chem Phys. 2006 Jun 21;124(23):234712. doi: 10.1063/1.2205848.
The adsorption of equimolar binary mixtures of hydrogen-carbon dioxide, hydrogen-methane, and methane-carbon dioxide in porous material models is determined by grand canonical Monte Carlo simulations. The material models have an adsorbent surface similar to that of nanofibers with a herringbone structure. Our main result, which is relevant for hydrogen purification and carbon dioxide capture, is that the adsorption selectivities calculated for the mixtures can differ significantly from those deduced from simulations of the adsorption of pure gases, in particular, when one of the adsorbed gases presents a capillary condensation induced by confinement within the pore network. A comparison of our data is also made with theoretical models used in the literature for predicting the properties of the mixture adsorption.
通过巨正则蒙特卡罗模拟确定了氢气 - 二氧化碳、氢气 - 甲烷和甲烷 - 二氧化碳等摩尔二元混合物在多孔材料模型中的吸附情况。这些材料模型具有类似于具有人字形结构的纳米纤维的吸附剂表面。我们的主要结果与氢气净化和二氧化碳捕获相关，即混合物的计算吸附选择性可能与纯气体吸附模拟推导的选择性有显著差异，特别是当其中一种吸附气体在孔网络内受限导致毛细管凝聚时。我们还将数据与文献中用于预测混合物吸附性质的理论模型进行了比较。
