(572a) Solution-Phase Adsorption of Furan and Carboxylic Acid in Hierarchical Zeolites:Insights from Molecular Simulation
To improve fundamental understanding and enable improvements in catalyst and process design, the co-adsorption of furan, hexanoic acid, and various solvents from solution into SPP was investigated using Monte Carlo simulations in the Gibbs Ensemble. Solution composition and reaction conditions significantly affect adsorption selectivity, as well as the distribution of species in the meso- and micropores of SPP. Silanols on the surface of SPP strongly hydrogen bond with hexanoic acid, promoting selective adsorption of acid from the solution phase onto the mesopore walls, while furan and hexane solvent are more evenly distributed throughout the mesopore and micropore volumes. The influence of several process variables on the adsorption selectivity and spatial distribution in the zeolite was also investigated, including solution composition, the chain length and degree of branching of the solvent, and adsorption in both subcritical and supercritical regimes.
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