The development of adsorbed natural gas (ANG) technology creates opportunities for use of pipeline natural gas as clean fuel in vehicles. Metal–organic frameworks (MOFs) are one class of materials that have received considerable attention as possible adsorbents in ANG applications. We examine how accumulation of trace components from pipeline natural gas will impact the performance of MOFs in ANG during long-term cycling. Our approach combines information from grand canonical Monte Carlo (GCMC) simulations of single-component adsorption, ideal adsorbed solution theory (IAST) of multicomponent adsorption, and an isothermal model of tank cycling to assess accumulation of heavy hydrocarbons and tert-butyl mercaptan (TBM). In a series of MOFs, a reduction in deliverable energy up to 50% is observed after 200 cycles. These results highlight the importance of considering multicomponent effects during consideration of adsorbents for ANG applications.

中文翻译：

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长期循环中管道天然气中的气体杂质对金属有机框架中甲烷存储的影响

吸附式天然气（ANG）技术的发展为将管道天然气用作车辆清洁燃料创造了机会。金属有机骨架（MOF）是一类材料，在ANG应用中作为可能的吸附剂受到了广泛关注。我们研究了在长期循环过程中，管道天然气中痕量成分的积累将如何影响ANG中MOF的性能。我们的方法结合了来自单组分吸附的经典经典蒙特卡洛（GCMC）模拟，多组分吸附的理想吸附溶液理论（IAST）以及储罐循环等温模型的信息，以评估重烃和叔胺的积累丁基硫醇（TBM）。在一系列MOF中，经过200个循环后，可传递的能量最多减少了50％。这些结果突出了在考虑用于ANG应用的吸附剂期间考虑多组分效应的重要性。