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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Modeling Water and Ammonia Adsorption in Hydrophobic Metal-Organic Frameworks: Single Components and Mixtures
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Modeling Water and Ammonia Adsorption in Hydrophobic Metal-Organic Frameworks: Single Components and Mixtures

机译：在疏水性金属有机骨架中模拟水和氨的吸附：单一组分和混合物

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摘要

Capturing ammonia under humid conditions is difficult because chemical functionalities that attract ammonia tend to also attract water. In this work, three hydrophobic metal-organic frameworks (MOFs) were assessed for ammonia capture under dry and humid conditions. Using grand canonical Monte Carlo simulations, pure water isotherms were calculated and showed good agreement with experiment. The low heats of adsorption for water substantiate the hydrophobic nature of these MOFs. Simulated ammonia isotherms predict that hydrophobic MOFs adsorb similar amounts of ammonia under dry and humid conditions. These results suggest that hydrophobic MOFs could be appropriate candidates for ammonia capture under humid conditions. The simulations also provide detailed information on the behavior of water and mixtures of water and ammonia confined in hydrophobic pores.
机译：在潮湿条件下捕获氨很困难，因为吸引氨的化学官能团也倾向于吸引水。在这项工作中，评估了三个疏水性金属有机骨架（MOF）在干燥和潮湿条件下的氨捕获。使用大正则蒙特卡罗模拟，计算了纯水等温线，并与实验吻合良好。对水的低吸附热量证实了这些MOF的疏水性。模拟的氨等温线预测，疏水MOF在干燥和潮湿条件下会吸附相似量的氨。这些结果表明，疏水MOF可能是潮湿条件下氨气捕集的合适候选物。模拟还提供了有关水以及受限于疏水性孔中的水和氨水混合物行为的详细信息。

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