Adsorption of polar molecules, such as formaldehyde, ammonia, and water, is profoundly affected by both the pore structure and the functional groups (FGs) of an adsorbent. Investigating the effects of pore structures and FGs separately is important but intractable for experiments and the conventional modeling. Molecular simulation provides a powerful tool to probe the adsorption mechanism by extracting abundant microscopic details. In present study, we have conducted a Monte Carlo simulation of formaldehyde, ammonia, and water, aiming to offer new insights into the capture of polar indoor air pollutants by adsorption. Upon the adsorption isotherms of formaldehyde and ammonia in the carbon nanopores at sub-ppm level, the effects of pore size and the FGs were separately investigated using the isosteric heats at zero loading as a measure of guest–host interaction. Based on the analysis of the pairwise potential energies of formaldehyde, ammonia, and water as well as their cluster-mediated adsorption mechanisms, we proposed that water may act as strong anchors for capturing formaldehyde and ammonia, with the premise that water does not condense and block the pore. Further discussion on the development of effective water-resistant adsorbent for the polar indoor air pollutants was presented.

中文翻译：

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亚ppm级极性室内空气污染物的捕获—分子模拟研究

极性分子（例如甲醛，氨和水）的吸附受到吸附剂的孔结构和官能团（FG）的深刻影响。分别研究孔结构和FG的影响很重要，但对于实验和常规建模而言却很难。分子模拟提供了一个强大的工具，可以通过提取大量的微观细节来探测吸附机理。在当前的研究中，我们对甲醛，氨和水进行了蒙特卡洛模拟，旨在为通过吸附捕获极性室内空气污染物提供新的见解。当碳纳米孔中的甲醛和氨的吸附等温线低于ppm时，孔尺寸和FG的影响分别使用零负荷下的等热量加热作为客体与宿主相互作用的量度进行了研究。在分析甲醛，氨和水的成对势能及其簇介导的吸附机理的基础上，我们提出水可以作为捕集甲醛和氨的强力锚点，前提是水不凝结和堵塞毛孔。进一步讨论了对极性室内空气污染物有效的防水吸附剂的开发。以水不凝结和阻塞毛孔为前提。进一步讨论了对极性室内空气污染物有效的防水吸附剂的开发。以水不凝结和阻塞毛孔为前提。进一步讨论了对极性室内空气污染物有效的防水吸附剂的开发。