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• W2012120029 abstract "Grand Canonical Monte Carlo (GCMC) simulation has been used to study the adsorption of methanol, glycerol, and their mixtures in the metal organic framework IRMOF-1, and canonical ensemble molecular dynamics simulation was used to study their diffusion in that adsorbent. In particular, we consider the adsorption of pure glycerol in IRMOF-1 at several different temperatures and the diffusion of pure glycerol in IRMOF-1 at infinite dilution. Then, we study the influence of the methanol as solvent and how different concentrations of methanol affect the behavior of glycerol in IRMOF-1. It is found that the glycerol is easily adsorbed into IRMOF-1, and a small concentration of adsorbed methanol promotes glycerol adsorption. The effect of methanol on the glycerol diffusivity depends on temperature and methanol concentration." @default.
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• W2012120029 date "2011-11-29" @default.
• W2012120029 modified "2023-10-16" @default.
• W2012120029 title "Adsorption and Diffusion of Methanol, Glycerol, and Their Mixtures in a Metal Organic Framework" @default.
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• W2012120029 doi "https://doi.org/10.1021/ie201807z" @default.
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