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- W2082914863 abstract "• Metal organic frameworks (MOFs) are examined as potential candidates for iodine capture and storage. • Grand canonical Monte Carlo simulations on set of various MOFs are presented and compared to experimental results. • Simulations beside theoretical methods are used to assess the choice of MOF. In this work, we have screened a diverse set of 12 metal-organic frameworks (MOFs) for iodine capture using a molecular modeling. The simulation results provide insights into the influence of pore volume and surface area that influence the storage capacity. We have shown that MOFs with high pore volume and surface are preferred for iodine storage at ambient conditions of pressure and temperature, while at low pressure MOFs with smaller pore volume are more qualified for iodine capture. Moreover, some materials show very high adsorption capacity at normal conditions (13 g g −1 ), which is higher than any material capacity reported to date." @default.
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- W2082914863 date "2014-08-01" @default.
- W2082914863 modified "2023-09-30" @default.
- W2082914863 title "In silico screening of metal organic framework for iodine capture and storage" @default.
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- W2082914863 doi "https://doi.org/10.1016/j.cplett.2014.07.008" @default.
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