Numerical simulation of the sorption phenomena during the transport of VOCs inside a capillary GC column

Alberto Rodríguez Cuevas (1, 2) , Ricardo Brancher (2, 3) , Frédéric Topin (2) , Stéphane Le Calvé (4, 1) , Irina Graur (2)

1 In’Air Solutions [Strasbourg, France]
2 IUSTI - Institut universitaire des systèmes thermiques industriels
3 Institute of Mechanics [Sofia]
4 ICPEES - Institut de chimie et procédés pour l'énergie, l'environnement et la santé

A mathematical model based on Langmuir kinetic approach is proposed to describe the transport of BTEX molecules (benzene, toluene, ethylbenzene, m-, p- and o-xylene) inside a capillary chromatography column during their separation step. This model is numerically implemented and afterwards it is validated in correlation with experimental data. Since some thermodynamic parameters and chemical coefficients are unknown for our surface kinetics the initial adsorption and desorption coefficients, Kads and Kdes, are derived from the experimental data. Afterwards predictions are achieved with a good level of correlation when calculating the retention time and peak width at the column outlet for an experimental sequence of several different column temperatures and inlet pressures; and comparing these values with the equivalent simulations.

Mots clés: Gas chromatographic column; Adsorption; Desorption; Volatile organic compound; Transport; Separation

Domaines: Chimie théorique et/ou physique; Chimie analytique

Alberto Rodríguez Cuevas, Ricardo Brancher, Frédéric Topin, Stéphane Le Calvé, Irina Graur. Numerical simulation of the sorption phenomena during the transport of VOCs inside a capillary GC column. Chemical Engineering Science, 2021, 234, pp.116445. ⟨10.1016/j.ces.2021.116445⟩. ⟨hal-03147906⟩