论文标题
定向障碍在ZSM-22中的作用在So $ _2 $的吸附中
Role of Orientational Disorder in ZSM-22 in the Adsorption of SO$_2$
论文作者
论文摘要
纳米孔材料中流体吸附的计算研究主要使用吸附剂的理想单晶模型。虽然最近的一些研究试图解决晶体间间距对纳米孔材料多晶模型吸附的影响，但方向疾病在多晶吸附剂中的影响仍未得到探索。在这里，我们报告了So $ _2 $的吸附，这是一种工业和环境重要的气体，在ZSM-22中，ZSM-22是一种以毛孔为单向通道的沸石。 ZSM-22的简单孔几何形状有助于我们制作具有不同程度的定向疾病的吸附剂的多晶模型。使用大规范的蒙特卡洛（GCMC）模拟，我们获得了ZSM-22中的$ _2 $的吸附等温线，并具有不同的结合间隔间隔和定向性疾病程度。发现引入结晶空间可增强吸附能力，并具有更大的结晶空间，从而导致更高的吸附。发现吸附剂的定向障碍也可以增强吸附能力。但是，当结晶间空间扩大时，定向障碍的影响会变得较弱。定向疾病效应的这种弱化是结晶间空间宽度与来宾 - 阵阵相互作用的强度之间的相互作用的结果。
Computational studies addressing the adsorption of fluids in nano-porous materials mostly use ideal single crystal models of the adsorbent. While a few recent studies have tried to address the effects of inter-crystalline spacing on the adsorption of fluids in polycrystalline models of nano-porous materials, the effects of the orientational disorder in the polycrystalline adsorbent remain unexplored. Here we report the adsorption of SO$_2$, an industrially and environmentally important gas, in ZSM-22, a zeolite characterized by straight channel like pores. The simple pore geometry of ZSM-22 helps us make polycrystalline models of the adsorbent with different degrees of orientational disorder. Using grand canonical Monte Carlo (GCMC) simulations, we obtain the adsorption isotherms of SO$_2$ in ZSM-22 with different inter-crystalline spacings and degree of orientational disorder. Introducing inter-crystalline space is found to enhance the adsorption capacity, with a larger inter-crystalline space leading to higher adsorption. Increasing the orientational disorder of the adsorbent is found to enhance the adsorption capacity too. However, the effects of orientational disorder become weaker when the inter-crystalline space is widened. This weakening of the effect of orientational disorder is a result of an interplay between the width of the inter-crystalline space and the strength of guest-guest interactions.
