Evaluation of COSMO-SAC method for the prediction of the alcohol-water partition coefficients of the compounds encountered in aqueous phase fructose dehydration

Xiong, Ruichang; Miller, Jacob; León, Marta; Nikolakis, Vladimiros; Sandler, Stanley I.

doi:10.1016/j.ces.2014.12.014

Evaluation of COSMO-SAC method for the prediction of the alcohol-water partition coefficients of the compounds encountered in aqueous phase fructose dehydration

Journal Article · Sat Dec 13 00:00:00 EST 2014 · Chemical Engineering Science

DOI:https://doi.org/10.1016/j.ces.2014.12.014· OSTI ID:1385127

Xiong, Ruichang ^[1]; ^[2]; León, Marta ^[1]; Nikolakis, Vladimiros ^[1]; Sandler, Stanley I. ^[1]

Univ. of Delaware, Newark, DE (United States). Catalysis Center for Energy Innovation (CCEI)
Princeton Univ., NJ (United States)

Liquid-liquid extraction of fructose, 5-hydroxymethylfurfural (HMF), and HMF rehydration products, levulinic acid (LA) and formic acid (FA), from aqueous solutions to C4 to C7 linear and branched alcohols was studied. The alcohol-water partition coefficients for these compounds were measured at 30 °C and 1 atm. The COSMO-SAC method was used to predict these partition coefficients and the water/alcohol and HMF/water/alcohol liquid-liquid equilibria. The predictions are in good agreement with experiments, and both show that the partition coefficients decrease with increasing the number of carbon atoms in the alcohols. Furthermore, with the same alcohol, the partition coefficient of HMF is higher than that of fructose and the HMF rehydration products. We conclude the agreement between the results of experiments and calculations indicates that the COSMO-SAC method is reasonable for the prediction of such thermodynamic data, and can be used to provide insights into the separations of these systems that is generally lacking in biomass processing. This is an important step towards screening organic solvents for liquid-liquid extraction that may preferentially extract HMF from an aqueous phase into an organic phase, thereby preventing HMF rehydration.

View Accepted Manuscript (DOE)

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Catalysis Center for Energy Innovation (CCEI)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: SC0001004

OSTI ID:: 1385127

Alternate ID(s):: OSTI ID: 1210568
OSTI ID: 1249634

Journal Information:: Chemical Engineering Science, Journal Name: Chemical Engineering Science Journal Issue: C Vol. 126; ISSN 0009-2509

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Evaluation of COSMO-SAC method for the prediction of the alcohol-water partition coefficients of the compounds encountered in aqueous phase fructose dehydration

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