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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通过在沸石纳米结构上吸附从天然气中捕获羰基硫化物痕迹：蒙特卡洛分子模拟


石油和天然气行业的经济和环境挑战是有选择地从天然气中去除羰基硫化物 （COS）。这种化合物会导致腐蚀和环境破坏，即使它以少量存在也是如此。沸石被认为是 COS 的合适吸附剂。Grand Canonical Monte Carlo （GCMC） 模拟已被用于探索具有不同拓扑结构的沸石框架对含有工业浓度 COS 的混合物的吸附和分离特性的适用性，以克服难以处理的实验测试。在 298 K、0-100 kPa 的压力范围内，纯硅分子筛（如 BEA、FAU、LTL、MFI 和 MOR）上纯 COS 和 COS/甲烷混合物的吸附等温线记录。MFI 分子筛具有高吸附能力和等位热，由于其理想的孔径和形状，已被确定为最适合 COS 吸附的候选者。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，从而为为 COS 的工业去除过程选择最佳沸石纳米结构提供见解。