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

Mikhail A Varfolomeev (1) , Ruslan N Nagrimanov (1) , Mikhail A Stolov (1) , Nicolas Ferrando (2) , Rafael Lugo (2) , Jean-Charles de Hemptinne (2)

1 KPFU - Kazan State University
2 IFPEN - IFP Energies nouvelles

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.

Mots clés: activity coefficient; Gibbs energy of solvation; gas chromatography; GC-PPC-SAFT; Monte Carlo molecular simulation

Domaines: Chimie analytique

Mikhail A Varfolomeev, Ruslan N Nagrimanov, Mikhail A 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, 2018, 470, pp.91 - 100. ⟨10.1016/j.fluid.2018.04.004⟩. ⟨hal-01904143⟩