The economic and environmental challenge for the oil and gas industries is to eliminate carbonyl sulfide (COS) from natural gas selectively. This compound can lead to corrosion and environmental damage, even when it is present in small amounts. The zeolites have been known as the appropriate adsorbent for COS. Grand Canonical Monte Carlo (GCMC) simulation has been used to explore the suitability of zeolite frameworks with different topologies on the adsorption and separation properties of mixtures containing industrial concentrations of COS in order to overcome the experimental tests that are difficult to handle. The adsorption isotherms for pure COS and COS/methane mixture on purely siliceous zeolites such as BEA, FAU, LTL, MFI, and MOR have been recorded at 298 K within a pressure range of 0–100 kPa. MFI zeolite, with its high adsorption capacity and isosteric heat, has been identified as the most suitable candidate for COS adsorption due to its ideal pore size and shape. Examining the density distribution snapshots reveals the preferred locations of zeolites for the COS adsorption. The findings could be systematically used in various case studies, thereby providing insights into selecting the best zeolitic nanostructure for the industrial removal processes of COS.

中文翻译：

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通过沸石纳米结构吸附从天然气中捕获痕量羰基硫：蒙特卡罗分子模拟


石油和天然气行业面临的经济和环境挑战是有选择地消除天然气中的硫化羰 (COS)。即使含量很少，这种化合物也会导致腐蚀和环境破坏。沸石被认为是 COS 的合适吸附剂。大正则蒙特卡罗 (GCMC) 模拟已被用来探索不同拓扑的沸石骨架对含有工业浓度 COS 的混合物的吸附和分离性能的适用性，以克服难以处理的实验测试。纯 COS 和 COS/甲烷混合物在纯硅质沸石（例如 BEA、FAU、LTL、MFI 和 MOR）上的吸附等温线已在 0–100 kPa 压力范围内、298 K 下记录。 MFI沸石具有高吸附容量和等量热，因其理想的孔径和形状而被认为是COS吸附的最合适候选者。检查密度分布快照揭示了 COS 吸附的沸石的首选位置。这些发现可以系统地用于各种案例研究，从而为选择最佳的沸石纳米结构以用于 COS 的工业去除过程提供见解。