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Adsorption of glucose into zeolite beta from aqueous solution
Author(s) -
Bai Peng,
Siepmann J. Ilja,
Deem Michael W.
Publication year - 2013
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.14104
Subject(s) - zeolite , aqueous solution , adsorption , enthalpy , gibbs free energy , chemistry , thermodynamics , entropy (arrow of time) , inorganic chemistry , organic chemistry , catalysis , physics
Hydrophobic zeolites, including Ti‐ and Sn‐beta, have been found to adsorb and isomerize glucose into fructose. An experimental question has been the significance of the entropic contribution to the free energy of transfer of glucose from solution to zeolite. We here perform Gibbs ensemble Monte Carlo calculations to quantify the enthalpy, entropy, and free energy of transfer of glucose from the aqueous phase to the zeolite phase. We find that the entropic contribution is large and positive, nearly compensating for an unfavorable enthalpy of transfer in all‐silica zeolite beta. A significant component of the positive entropy of transfer from the aqueous phase to zeolite is the unstructuring of first coordination shell waters around glucose as it leaves the solution. © 2013 American Institute of Chemical Engineers AIChE J , 59: 3523–3529, 2013