期刊
CHEMICAL ENGINEERING SCIENCE
卷 260, 期 -, 页码 -出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ces.2022.117928
关键词
Esterification; Kinetic modeling; Bayesian statistics; ethyl levulinate; ePC-SAFT; Kamlet-Abboud-Taft equation
资金
- INSA Rouen Normandy
- University of Rouen Normandy
- Centre National de la Recherche Scientifique (CNRS)
- European Regional Development Fund (ERDF) [HN0001343]
- Labex SynOrg [ANR-11-LABX-0029]
- Carnot Institute I2C
- graduate school for reasearch XL-Chem [ANR-18-EURE0020 XL CHEM]
- Region Normandie
- ERDF RIN Green Chem [2019NU01FOBC08, 17P04374]
This study investigates the esterification reaction in lignocellulosic biomass materials by developing kinetic models and using Bayesian statistics. The results indicate that the choice of solvent is crucial for the reaction kinetics in processing such biomass materials.
When processing lignocellulosic biomass materials to obtain platform molecules such as levulinic acid (LA), alkyl levulinates or c-valerolactone (GVL), the choice of solvent is of prime importance for kinetics. The knowledge of relationships between reaction kinetics and solvent serves as a decision tool for process design. To determine such relationships, esterification reactions was chosen because such reaction steps are present in several biomass conversion processes. In this work, kinetic models of LA esterification by ethanol over sulfuric acid in polar aprotic solvent (GVL) and polar protic solvents (water or ethanol) were developed and evaluated by Bayesian statistics. The apparent dissociation constants in solvents were estimated by ePC-SAFT approach to distinguish the proton concentration from the rate constants. The developed models can fit the experimental concentrations of ethyl levulinate and predict the proton concentration. Using the Kalmet-Abboud-Taft equation, linear relationships between estimated rate constants and solvent properties were established at different temperatures. We observed that solvents with low polarizability and high hydrogen-bond acceptor capacity should be favored for this reaction. Hence, the reaction of esterification is faster in ethanol solvent than in GVL solvent than in water solvent. (c) 2022 Elsevier Ltd. All rights reserved.
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