An improved group contribution method for PC-SAFT applied to branched alkanes: Data analysis and parameterization

M. Jaber (1) , W. Babe (1) , E. Sauer (2) , J. Gross (2) , R. Lugo (1) , J.C. C de Hemptinne (1)

1 IFPEN - IFP Energies nouvelles
2 Institute of Thermodynamics and Thermal Process Engineering

In this work, the heterosegmented GC-PC-SAFT model is parameterized for branched alkanes. Branched alkanes can be regarded as the skeleton of more complex molecules. Analyzing experimental data of branched alkanes in comparison to the linear analogous gives rationale to decisions about what substances require a more refined or individualized parameterization. A neighborhood-correction of the segment-number parameter is then proposed for branched alkanes as function of the distance between the functional groups. This correction leads to better agreement with experimental data in the prediction of vapor pressure (27 % AAD compared to 39 %) and allows distinguishing isomers.

Keywords: GC-PPC-SAFT; Liquid-Vapor phase equilibrium; Group Contribution; Data Analysis; Parameterization; Heterosegmented; Branched alkanes; Neighborhood correction

Domains: Chemical Sciences; Physics [physics]

M. Jaber, W. Babe, E. Sauer, J. Gross, R. Lugo, et al.. An improved group contribution method for PC-SAFT applied to branched alkanes: Data analysis and parameterization. Fluid Phase Equilibria, 2018, 473, pp.183 - 191. ⟨10.1016/j.fluid.2018.06.014⟩. ⟨hal-01905718⟩