The primary goal of the Ninth Industrial Fluid Properties Simulation Challenge was to test the ability of molecular simulation methods to predict water/oil interfacial tension at conditions of high temperature and pressure. The challenge focused on three oils: n-dodecane, toluene, and a 50:50 by weight blend of dodecane and toluene. A set of experiments were performed with a pendant drop tensiometer to establish the benchmark data to be used to judge the challenge, and these data were unavailable to the challenge entrants until after they had submitted their predictions. Among the three oils, dodecane exhibited the highest interfacial tension and strongest dependence of interfacial tension on temperature. The water/oil interfacial properties for the blend were much closer to those of toluene than dodecane, indicating the interface in the case of the blend may be enriched in toluene compared to the bulk composition of the blend.
Compounds
#
Formula
Name
1
C12H26
dodecane
2
C7H8
toluene
3
H2O
water
Datasets
The table above is generated from the ThermoML associated json file (link above).
POMD and RXND refer to PureOrMixture and Reaction Datasets. The compound numbers are included in properties, variables, and phases, if specificied;
the numbers refer to the table of compounds on the left.