Adsorption and Diffusion of Methanol, Glycerol, and Their Mixtures in a Metal Organic Framework

L Yang and SI Sandler and DG Vlachos and CJ Peng and HL Liu and Y Hu, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 50, 14084-14089 (2011).

DOI: 10.1021/ie201807z

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.

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