Guaiacol and its mixtures: new data and predictive models Part 1: Phase equilibrium

C. Pereira (1, 2) , C. Féjean (1) , S. Betoulle (1) , Nicolas Ferrando (3) , Rafael Lugo (1) , J.C. de Hemptinne (1) , P. Mougin (1)

1 IFPEN - IFP Energies nouvelles
2 UFRN - Universidade Federal do Rio Grande do Norte [Natal]
3 IFPEN - IFP Energies nouvelles

In the present work, new experimental data of guaiacol mixture with methane were investigated. The results have been evaluated using several thermodynamic approaches. Predictive calculations using the GC-PPC-SAFT (Group Contribution-Polar Perturbed Chain-Statistical Associating Fluid Theory) equation of state and Molecular Simulation using the AUA4 force field were performed. Data from literature for the binary systems of guaiacol with CO 2 , ethanol, octanol, acetone, butyl acetate and water were used to evaluate the thermodynamic models. The effect of the association scheme is discussed at length. Predictive phase equilibrium for systems containing small toxic compounds, such as hydrogen, carbon monoxide, hydrogen sulfide and ammonia were also performed. In GC-PPC-SAFT, two configurations of associative sites for guaiacol were considered. The predicted values showed to be consistent with new experimental data. The effect of conformational structure of guaiacol on phase equilibria was detected.

Keywords: phase equilibria; guaiacol; GC-PPC-SAFT; molecular simulation

Domains: Analytical chemistry

C. Pereira, C. Féjean, S. Betoulle, Nicolas Ferrando, Rafael Lugo, et al.. Guaiacol and its mixtures: new data and predictive models Part 1: Phase equilibrium. Fluid Phase Equilibria, 2018, 470, pp.75 - 90. ⟨10.1016/j.fluid.2018.01.035⟩. ⟨hal-01904130⟩