Abstract Activated carbon (AC) materials has been widely used to prevent acetone pollution. In such process, the modification of AC is an effective way to improve the adsorption capacity of acetone. Therefore, the understanding of modification mechanism is the first and the most critical step in optimizing the preparation design and application of AC. A series of grand canonical Monte Carlo (GCMC) simulations was performed with models that were constructed from a collection of flat coronene-shaped graphitic basic units to systematically investigate the effect of different functional groups (i.e., OH, COOH, =O, NH2, and NO2) in the presence or absence of humidity. The AC isotherms obtained from the simulation model were well consistent with those obtained from experiments based on the premise that ACs had similar surface areas. Our results demonstrated that different functional groups under the same condition provided different non-electrostatic contribution and electrostatic contributions to acetone adsorption capacity. The electrostatic contribution of oxygen-containing functional groups was better than that of nitrogen-containing functional groups, and functional groups containing oxygen and hydrogen were better than the functional groups containing only oxygen. Humidity resulted in the pronounced decrease in the non-electrostatic contribution to all functional groups. However, electrostatic contribution under humidity is less affected by humidity.

中文翻译：

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活性炭上的丙酮吸附：官能团和湿度的作用

摘要 活性炭（AC）材料已被广泛用于防止丙酮污染。在此过程中，活性炭的改性是提高丙酮吸附能力的有效途径。因此，了解修饰机理是优化AC的制备设计和应用的第一步，也是最关键的一步。使用由一系列扁平冠状石墨基本单元构建的模型进行了一系列正则蒙特卡罗 (GCMC) 模拟，以系统地研究不同官能团（即 OH、COOH、=O、NH2、和 NO2) 在湿度存在或不存在的情况下。从模拟模型获得的 AC 等温线与基于 AC 具有相似表面积的前提下的实验获得的等温线非常一致。我们的结果表明，在相同条件下，不同的官能团对丙酮吸附容量提供不同的非静电贡献和静电贡献。含氧官能团的静电贡献优于含氮官能团，含氧和氢的官能团优于仅含氧的官能团。湿度导致对所有官能团的非静电贡献显着降低。然而，湿度下的静电贡献受湿度的影响较小。含氧官能团的静电贡献优于含氮官能团，含氧和氢的官能团优于仅含氧的官能团。湿度导致对所有官能团的非静电贡献显着降低。然而，湿度下的静电贡献受湿度的影响较小。含氧官能团的静电贡献优于含氮官能团，含氧和氢的官能团优于仅含氧的官能团。湿度导致对所有官能团的非静电贡献显着降低。然而，湿度下的静电贡献受湿度的影响较小。