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Title: 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 · · Chemical Engineering Science
 [1]; ORCiD logo [2];  [1];  [1];  [1]
  1. Univ. of Delaware, Newark, DE (United States). Catalysis Center for Energy Innovation (CCEI)
  2. Princeton Univ., NJ (United States)
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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.

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)
Grant/Contract Number:
SC0001004
OSTI ID:
1385127
Alternate ID(s):
OSTI ID: 1249634
Journal Information:
Chemical Engineering Science, Vol. 126, Issue C; Related Information: CCEI partners with the University of Delaware (lead); Brookhaven National Laboratory; California Institute of Technology; Columbia University; University of Delaware; Lehigh University; University of Massachusetts, Amherst; Massachusetts Institute of Technology; University of Minnesota; Pacific Northwest National Laboratory; University of Pennsylvania; Princeton University; Rutgers University; ISSN 0009-2509
Publisher:
ElsevierCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 20 works
Citation information provided by
Web of Science

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Cited By (1)

A Brief Review of the Prediction of Liquid–Liquid Equilibrium of Ternary Systems Containing Ionic Liquids by the COSMO-SAC Model journal November 2019

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
LLE extraction
COSMO-SAC
Phase diagram
HMF
Fructose dehydration
Biomass
Catalysis (homogeneous)
Catalysis (heterogeneous)
Biofuels (including algae and biomass)
Bio-inspired
Hydrogen and fuel cells
Materials and chemistry by design
Synthesis (novel materials)
Synthesis (self-assembly)
Synthesis (scalable processing)