Theoretical and Experimental Study of the Behavior of Phenolic Compounds in Water or Ethanol
| Autor: | Laetitia, Cesari, Bouroukba, Mohammed, Canabady-Rochelle, Laetitia, Dufour, Anthony, Mutelet, Fabrice |
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| Přispěvatelé: | Laboratoire Réactions et Génie des Procédés (LRGP), Centre National de la Recherche Scientifique (CNRS)-Université de Lorraine (UL), Société Française de Génie des Procédés, European Federation of Chemical Engineering |
| Jazyk: | angličtina |
| Rok vydání: | 2015 |
| Předmět: | |
| Zdroj: | ECCE10, ECAB3, EPIC5 ECCE10, ECAB3, EPIC5, Sep 2015, Nice, France. pp.S01-126 |
| Popis: | International audience; Lignin is one of the major components of biomass and is a potential source of renewable aromatic chemicals. Some valuablecompounds, such as phenol, guaiacol and syringol could be produced from lignin, but extraction and purification are still a hugeissue. Moreover, few data about the physical properties of these valuable compounds are available in the literature.In this work, solubilities of 8 phenolic compounds (phenol, guaiacol, o-,m-,p- cresol, catechol, syringol and vanillin) in water orethanol are measured in a range of temperature from 298 to 333K. A theoritecal study based on ab initio calculations andmolecular dynamics is also presented. More precisely, the effects of intermolecular hydrogen bonding on the molecularstructure of the model compounds are studied by ab initio calculations using different levels of theory with the Gaussiansoftware. Molecular dynamic using OPLS-AA force field allows the prediction of thermodynamic properties with good accuracy.Experimental results are in good agreement with those obtained in the computational study. |
| Databáze: | OpenAIRE |
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