Group-contribution based method for surface tension estimation
Advancing the chemical engineering fundamentals
Thermodynamics (T2-1P)
Keywords: regression, organic compounds, group-contribution parameters, surface tension.
A new method for surface tension estimation of pure organic compounds is presented. This property is estimated at 298K through a group contribution (GC) based method working at three levels: the basic level uses contribution of simple first order groups that describe a wide variety of organic compounds, while second and third levels use a small set of second and third order groups that provide additional structural information of the molecule, which the first order group is unable to provide. This GC-based method is therefore based on the molecular structure of the compound and is able to distinguish among some isomers through the higher than first order groups.
Group contributions for surface tension (100, 40 and 8 for first, second and third order groups, respectively) have been regressed using a collected set of experimental data consisting of more then 420 compounds including C, H, N. O, F, Cl, Br and S atoms, some of which are complex polycyclic compounds.
Compared to the currently used group contribution methods for surface tension estimation, this GC-based method provides a significant improvement both in accuracy and applicability. The paper will present the new GC-based method, an overview of the collected experimental data, the regression step and the regressed parameter tables and finally, evaluation of the performance of the developed GC-based method.
Presented Monday 17, 13:30 to 15:00, in session Thermodynamics (T2-1P).
