Modeling Phase Equilibrium of Common Sugars Glucose, Fructose, and Sucrose in Mixed Solvents

Caudle, Benjamin; Vieira, Maria C.; Gorensek, Maximilian B.; Chen, Chau-Chyun

doi:10.1021/acs.jced.1c00377

Modeling Phase Equilibrium of Common Sugars Glucose, Fructose, and Sucrose in Mixed Solvents

Journal Article · Fri Aug 20 00:00:00 EDT 2021 · Journal of Chemical and Engineering Data

DOI:https://doi.org/10.1021/acs.jced.1c00377· OSTI ID:1817896

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Texas Tech Univ., Lubbock, TX (United States)
Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

The industrial processing of sugars and sugar-containing mixtures is gaining widespread use as a form of renewable manufacturing from biomass. To aid in process modeling for design and optimization, a commonly available thermodynamic model is needed that describes the phase equilibrium of these compounds. This work compiles and compares models for solid–liquid and vapor–liquid phase equilibrium from the available data for the representative sugars glucose, fructose, and sucrose in the representative solvents water, methanol, and ethanol, including data for multisugar, multisolvent systems. Additionally, the nonrandom two-liquid (NRTL) model was chosen for these systems because of its widespread use in industry and the availability of parameters for many solvents and cosolutes. The association-NRTL (aNRTL) model was investigated as an improvement for modeling sugars, which may experience a high degree of association because of their many hydroxy groups. Both models accurately capture the data and are able to predict the behavior of multisugar systems with only solute–solvent interaction parameters. The aNRTL model shows an improvement over the baseline NRTL model that is most significant for sucrose, the component with the highest association strength, and least significant for fructose, which has the lowest association strength.

View Accepted Manuscript (DOE)

Research Organization:: Savannah River Site (SRS), Aiken, SC (United States)

Sponsoring Organization:: USDOE Office of Environmental Management (EM)

Grant/Contract Number:: 89303321CEM000080; AC09-08SR22470; EE0007888

OSTI ID:: 1817896

Report Number(s):: SRNL-STI--2021-00391

Journal Information:: Journal of Chemical and Engineering Data, Journal Name: Journal of Chemical and Engineering Data Journal Issue: 11 Vol. 66; ISSN 0021-9568

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (52)

Applied Regression Analysis Draper, Norman R.; Smith, Harry https://doi.org/10.1002/9781118625590	book	January 1998
Modeling solubilities of sugars in alcohols based on original experimental data Montañés, Fernando; Olano, Agustín; Ibáñez, Elena AIChE Journal, Vol. 53, Issue 9, p. 2411-2418 https://doi.org/10.1002/aic.11258	journal	January 2007
Nonrandom two‐liquid activity coefficient model with association theory Hao, Yifan; Chen, Chau‐Chyun AIChE Journal, Vol. 67, Issue 1 https://doi.org/10.1002/aic.17061	journal	September 2020
Local compositions in thermodynamic excess functions for liquid mixtures Renon, Henri; Prausnitz, J. M. AIChE Journal, Vol. 14, Issue 1 https://doi.org/10.1002/aic.690140124	journal	January 1968
Techniques for Estimating the Vapor-Liquid Equilibrium of Sugar Solutions Leschke, Rudolph J. Biotechnology Progress, Vol. 3, Issue 4 https://doi.org/10.1002/btpr.5420030404	journal	December 1987
Phase equilibria in sugar solutions. II. Ternary systems of water-sucrose-hexose Kelly, F. H. C. Journal of Applied Chemistry, Vol. 4, Issue 8 https://doi.org/10.1002/jctb.5010040802	journal	August 1954
Isopiestic studies on (mannitol + sorbitol+D-glucose)(aq) and two of the subsystems at the temperature 298.15 K Hu, Y. F.; Wang, Z. C. The Journal of Chemical Thermodynamics, Vol. 29, Issue 8 https://doi.org/10.1006/jcht.1997.0210	journal	August 1997
Sugar Monomer and Oligomer Solubility: Data and Predictions for Application to Biomass Hydrolysis Gray, Matthew C.; Converse, Alvin O.; Wyman, Charles E. Biotechnology for Fuels and Chemicals https://doi.org/10.1007/978-1-4612-0057-4_14	book	January 2003
A Review of the Chemical Composition of Fast-Pyrolysis Oils from Biomass Milne, T.; Agblevor, F.; Davis, M. Developments in Thermochemical Biomass Conversion https://doi.org/10.1007/978-94-009-1559-6_32	book	January 1997
Measurement of liquid-solid phase equilibrium in ternary systems of water-sucrose-glucose and water-sucrose fructose, and predictions with UNIFAC Abed, Y.; Gabas, N.; Delia, M. L. Fluid Phase Equilibria, Vol. 73, Issue 1-2 https://doi.org/10.1016/0378-3812(92)85047-C	journal	April 1992
Measurement and modeling of atmospheric pressure vapor-liquid equilibrium data for binary, ternary and quaternary mixtures of sucrose, glucose, fructose and water components Abderafi, S.; Bounahmidi, T. Fluid Phase Equilibria, Vol. 93 https://doi.org/10.1016/0378-3812(94)87017-9	journal	February 1994
An unstable crystalline phase in the D-glucose-water system Dean, George R. Carbohydrate Research, Vol. 34, Issue 2 https://doi.org/10.1016/S0008-6215(00)82906-7	journal	June 1974
Phase equilibria of d-glucose and sucrose in mixed solvent mixtures: Comparison of UNIQUAC 1-based models Peres, António M.; Macedo, Eugénia A. Carbohydrate Research, Vol. 303, Issue 2 https://doi.org/10.1016/S0008-6215(97)00163-8	journal	September 1997
Thermodynamic properties of sugars in aqueous solutions: correlation and prediction using a modified UNIQUAC model Peres, António M.; Macedo, Eugénia A. Fluid Phase Equilibria, Vol. 123, Issue 1-2 https://doi.org/10.1016/S0378-3812(96)90013-8	journal	August 1996
Activity coefficients of associating mixtures by group contribution Mengarelli, Andrea C.; Brignole, Esteban A.; Bottini, Susana B. Fluid Phase Equilibria, Vol. 163, Issue 2 https://doi.org/10.1016/S0378-3812(99)00227-7	journal	September 1999
Solid-Liquid Equilibria of D-Glucose, D-Fructose and Sucrose in the Mixture of Ethanol and Water from 273.2 K to 293.2 K Gong, Xingchu; Wang, Shanshan; Qu, Haibin Chinese Journal of Chemical Engineering, Vol. 19, Issue 2 https://doi.org/10.1016/S1004-9541(11)60157-2	journal	April 2011
Extension of the A-UNIFAC model to mixtures of cross- and self-associating compounds Ferreira, O.; Macedo, E. A.; Bottini, S. B. Fluid Phase Equilibria, Vol. 227, Issue 2 https://doi.org/10.1016/j.fluid.2004.11.009	journal	January 2005
Boiling point of aqueous d-glucose and d-fructose solutions: Experimental determination and modeling with group-contribution method Maximo, Guilherme J.; Meirelles, Antonio J. A.; Batista, Eduardo A. C. Fluid Phase Equilibria, Vol. 299, Issue 1 https://doi.org/10.1016/j.fluid.2010.08.018	journal	December 2010
Osmotic properties of carbohydrate aqueous solutions Ebrahimi, Nosaibah; Sadeghi, Rahmat Fluid Phase Equilibria, Vol. 417 https://doi.org/10.1016/j.fluid.2016.02.030	journal	June 2016
Temperature dependence of water activity in aqueous solutions of sucrose Starzak, M.; Mathlouthi, M. Food Chemistry, Vol. 96, Issue 3 https://doi.org/10.1016/j.foodchem.2005.02.052	journal	June 2006
Solubility and physical properties of sugars in pressurized water Saldaña, Marleny D. A.; Alvarez, Víctor H.; Haldar, Anupam The Journal of Chemical Thermodynamics, Vol. 55 https://doi.org/10.1016/j.jct.2012.06.016	journal	December 2012
Studies of volumetric and activity behaviors of binary and ternary aqueous solutions containing β-cyclodextrin and glucose Kolhapurkar, Rahul; Patil, Kesharsingh Journal of Molecular Liquids, Vol. 178 https://doi.org/10.1016/j.molliq.2012.10.044	journal	February 2013
Nonrandom Two-Liquid Segment Activity Coefficient Model with Association Theory Hao, Yifan; Chen, Chau-Chyun Industrial & Engineering Chemistry Research, Vol. 58, Issue 28 https://doi.org/10.1021/acs.iecr.9b02078	journal	June 2019
Sucrose Solubility in Binary Liquid Mixtures Formed by Water–Methanol, Water–Ethanol, and Methanol–Ethanol at 303 and 313 K Galvão, Alessandro C.; Robazza, Weber S.; Sarturi, Geiza N. Journal of Chemical & Engineering Data, Vol. 61, Issue 9 https://doi.org/10.1021/acs.jced.5b01102	journal	July 2016
Pyrolysis of Wood/Biomass for Bio-oil: A Critical Review Mohan, Dinesh; Pittman,, Charles U.; Steele, Philip H. Energy & Fuels, Vol. 20, Issue 3, p. 848-889 https://doi.org/10.1021/ef0502397	journal	May 2006
Fuel Oil Quality of Biomass Pyrolysis OilsState of the Art for the End Users Oasmaa, Anja; Czernik, Stefan Energy & Fuels, Vol. 13, Issue 4 https://doi.org/10.1021/ef980272b	journal	July 1999
A modified UNIFAC group-contribution model for prediction of phase equilibria and heats of mixing Larsen, Bent L.; Rasmussen, Peter; Fredenslund, Aage Industrial & Engineering Chemistry Research, Vol. 26, Issue 11 https://doi.org/10.1021/ie00071a018	journal	November 1987
Thermodynamics of Ternary Mixtures Containing Sugars. SLE of d -Fructose in Pure and Mixed Solvents. Comparison between Modified UNIQUAC and Modified UNIFAC Macedo, Eugénia A.; Peres, António M. Industrial & Engineering Chemistry Research, Vol. 40, Issue 21 https://doi.org/10.1021/ie0102596	journal	October 2001
Experimental and Modeling Studies on the Solubility of d -Arabinose, d -Fructose, d -Glucose, d -Mannose, Sucrose and d -Xylose in Methanol and Methanol–Water Mixtures van Putten, Robert-Jan; Winkelman, Jozef G. M.; Keihan, Farhad Industrial & Engineering Chemistry Research, Vol. 53, Issue 19 https://doi.org/10.1021/ie500576q	journal	April 2014
Measurement and Modeling of Solubilities of d -Glucose in Water/Alcohol and Alcohol/Alcohol Systems Peres, António M.; Macedo, Eugénia A. Industrial & Engineering Chemistry Research, Vol. 36, Issue 7 https://doi.org/10.1021/ie9604583	journal	July 1997
Activity Coefficients in Aqueous Solutions of Sucrose, Mannitol and Their Mixtures at 25° Robinson, R. A.; Stokes, R. H. The Journal of Physical Chemistry, Vol. 65, Issue 11 https://doi.org/10.1021/j100828a010	journal	November 1961
Interactions in Aqueous Nonelectrolyte Solutions. I. Solute-Solvent Equilibria Stokes, R. H.; Robinson, R. A. The Journal of Physical Chemistry, Vol. 70, Issue 7 https://doi.org/10.1021/j100879a010	journal	July 1966
Sucrose Hydrates. The Sucrose–Water Phase Diagram. Young, Frank E.; Jones, Francis T. The Journal of Physical and Colloid Chemistry, Vol. 53, Issue 9 https://doi.org/10.1021/j150474a004	journal	September 1949
D-Fructose–Water Phase Diagram Young, Frank E.; Jones, Francis T.; Lewis, Harold J. The Journal of Physical Chemistry, Vol. 56, Issue 9 https://doi.org/10.1021/j150501a015	journal	September 1952
D-Glucose-Water Phase Diagram Young, Frank E. The Journal of Physical Chemistry, Vol. 61, Issue 5 https://doi.org/10.1021/j150551a023	journal	May 1957
Isotonic Solutions. I. The Chemical Potential of Water in Aqueous Solutions of Sodium Chloride, Potassium Chloride, Sulfuric Acid, Sucrose, Urea and Glycerol at 25° ¹ Scatchard, George; Hamer, W. J.; Wood, S. E. Journal of the American Chemical Society, Vol. 60, Issue 12 https://doi.org/10.1021/ja01279a066	journal	December 1938
Refractive Index, Viscosity, and Solubility at 30 °C, and Density at 25 °C for the System Fructose + Glucose + Ethanol + Water Flood, Adrian E.; Puagsa, Srisuda Journal of Chemical & Engineering Data, Vol. 45, Issue 5 https://doi.org/10.1021/je000080m	journal	September 2000
Solubilities of .alpha.-anhydrous glucose in ethanol-water mixtures Bockstanz, G. L.; Buffa, M.; Lira, C. T. Journal of Chemical & Engineering Data, Vol. 34, Issue 4 https://doi.org/10.1021/je00058a016	journal	October 1989
A Thermodynamic Study of Glucose and Related Oligomers in Aqueous Solution: Vapor Pressures and Enthalpies of Mixing Cooke, Stephen A.; Jónsdóttir, Svava Ósk; Westh, Peter Journal of Chemical & Engineering Data, Vol. 47, Issue 5 https://doi.org/10.1021/je025509j	journal	September 2002
Experimental and Predicted Results of Anomeric Equilibrium of Glucose in Alcohols Leontarakis, Georgios; Tsavas, Panagiotis; Voutsas, Epaminondas Journal of Chemical & Engineering Data, Vol. 50, Issue 6 https://doi.org/10.1021/je050193b	journal	October 2005
Osmotic and Activity Coefficients of Some Nonelectrolytes. Bonner, O. D.; Breazeale, W. H. Journal of Chemical & Engineering Data, Vol. 10, Issue 4 https://doi.org/10.1021/je60027a007	journal	October 1965
Solubility of d -Glucose in Water and Ethanol/Water Mixtures Alves, Lourdes A.; Almeida e. Silva, João B.; Giulietti, Marco Journal of Chemical & Engineering Data, Vol. 52, Issue 6 https://doi.org/10.1021/je700177n	journal	November 2007
Properties of Sugar, Polyol, and Polysaccharide Water−Ethanol Solutions Bouchard, Andréanne; Hofland, Gerard W.; Witkamp, Geert-Jan Journal of Chemical & Engineering Data, Vol. 52, Issue 5 https://doi.org/10.1021/je700190m	journal	July 2007
Refractive Index, Viscosity, Density, and Solubility in the System Fructose + Ethanol + Water at 30, 40, and 50 °C Flood, Adrian E.; Addai-Mensah, Jonas; Johns, Michael R. Journal of Chemical & Engineering Data, Vol. 41, Issue 3 https://doi.org/10.1021/je950188f	journal	January 1996
Production and purification of crystallized levoglucosan from pyrolysis of lignocellulosic biomass Rover, Marjorie R.; Aui, Alvina; Wright, Mark Mba Green Chemistry, Vol. 21, Issue 21 https://doi.org/10.1039/C9GC02461A	journal	January 2019
The osmotic coefficients of some organic compounds in relation to their chemical constitution Robinson, Robert A.; Smith, Paul K.; Smith, Elizabeth R. B. Transactions of the Faraday Society, Vol. 38 https://doi.org/10.1039/tf9423800063	journal	January 1942
The thermodynamic properties of aqueous solutions of glucose Taylor, J. B.; Rowlinson, J. S. Transactions of the Faraday Society, Vol. 51 https://doi.org/10.1039/tf9555101183	journal	January 1955
Solubility of Fructose in Water-Ethanol and Water-Methanol Mixtures by Using H-Bonding Models: Solubility of fructose… Alavi, Tahereh; Pazuki, Gholamreza; Raisi, Ahmadreza Journal of Food Science, Vol. 79, Issue 5 https://doi.org/10.1111/1750-3841.12441	journal	April 2014
Predicting the Water Activity of Multicomponent Systems from Water Sorption Isotherms of Individual Components Chuang, L.; Toledo, R. T. Journal of Food Science, Vol. 41, Issue 4 https://doi.org/10.1111/j.1365-2621.1976.tb00753_41_4.x	journal	July 1976
Water Activity and Freezing Point Depression of Aqueous Solutions and Liquid Foods Lerici, C. R.; Piva, M.; Rosa, M. Dalla Journal of Food Science, Vol. 48, Issue 6 https://doi.org/10.1111/j.1365-2621.1983.tb05056.x	journal	November 1983
Studies on Aqueous Solutions of Saccharides. I. Activity Coefficients of Monosaccharides in Aqueous Solutions at 25 °C Miyajima, Koichiro; Sawada, Masahiro; Nakagaki, Masayuki Bulletin of the Chemical Society of Japan, Vol. 56, Issue 6 https://doi.org/10.1246/bcsj.56.1620	journal	June 1983
The Solubility of Dextrose in Water Jackson, R. F.; Silsbee, C. G. Scientific Papers of the Bureau of Standards, Vol. 17 https://doi.org/10.6028/nbsscipaper.129	journal	May 1922

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
carbohydrates
ethanol
solubility
solvents
vapor liquid equilibrium

Modeling Phase Equilibrium of Common Sugars Glucose, Fructose, and Sucrose in Mixed Solvents

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