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ZCG_paper_JCP - revised SI - revision 2.pdf (234.19 kB)

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posted on 2024-05-24, 11:55 authored by Amro Mohamed, Ioannis Economou, Hae-Kwon Jeong
Additional simulation results for total energy, radial distribution function and pore size distribution of ZIF-8 using FF1 CG model. Sensitivity analysis for FF1 model parameters to the CO2 Henry's law constant and CO2/CH4 ideal selectivity. Heat of adsorption for various adsorbates in ZIF-8 as predicted from FF2.

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