American Chemical Society
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Impacts of Gas Impurities from Pipeline Natural Gas on Methane Storage in Metal–Organic Frameworks during Long-Term Cycling

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journal contribution
posted on 2017-06-29, 00:00 authored by Ying Wu, Dai Tang, Ross J. Verploegh, Hongxia Xi, David S. Sholl
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.