Guaiacol and its mixtures: new data and predictive models. Part 2: Gibbs energy of solvation

Abstract : Guaiacol is a model molecule for lignocellulosic biomass processing, and thus understanding its interactions with solvents is an important step when developing units for processing lignocellulosic biomass. In this work, activity coefficient measurements of different solvents (acetonitrile, ethanol, tetrahydrofuran) in guaiacol have been performed at different concentrations and temperatures. These measurements have been used to estimate the infinite dilution activity coefficients and the Gibbs energy of solvation of guaiacol in the different solvents, and of each solvent in guaiacol. These estimated values were compared to those obtained with different predictive models: UNIFAC DMD, Monte Carlo Molecular Simulation, COSMO-SAC and GC-PPC-SAFT. The predictions are in very good agreement with the Gibbs energies of solvation derived from experimental data. Some conclusions are also drawn regarding the inter and intramolecular hydrogen bonding in guaiacol and about its affinity with different solvents on the basis of the inter and intra molecular interactions taking place.
Document type :
Journal articles
Complete list of metadatas

Cited literature [45 references]  Display  Hide  Download

https://hal-ifp.archives-ouvertes.fr/hal-01904143
Contributor : Nadine Couëdel <>
Submitted on : Wednesday, October 24, 2018 - 5:42:16 PM
Last modification on : Thursday, February 7, 2019 - 3:13:55 PM
Long-term archiving on : Friday, January 25, 2019 - 3:34:49 PM

File

 Restricted access
To satisfy the distribution rights of the publisher, the document is embargoed until : 2020-04-09

Please log in to resquest access to the document

Identifiers

Collections

IFP

Citation

Mikhail Varfolomeev, Ruslan Nagrimanov, Mikhail Stolov, Nicolas Ferrando, Rafael Lugo, et al.. Guaiacol and its mixtures: new data and predictive models. Part 2: Gibbs energy of solvation. Fluid Phase Equilibria, Elsevier, 2018, 470, pp.91 - 100. ⟨10.1016/j.fluid.2018.04.004⟩. ⟨hal-01904143⟩

Share

Metrics

Record views

65