Each oil reservoir
could be characterized by a set of parameters
such as temperature, pressure, oil composition, and brine salinity,
etc. In the context of the chemical enhanced oil recovery (EOR), the
selection of high performance surfactants is a challenging and time-consuming
task since this strongly depends on the reservoir’s conditions.
The situation becomes even more complicated if the surfactant formulation
is a blend of two or more surfactants. In the present work, we report
quantitative structure–property relationships (QSPR) correlating
surfactants’ structures and their composition in a mixture
with optimal salinity (S
opt), corresponding
to minimal interfacial tension in the reference brine/surfactants/n-dodecane system, at T = 313 K and P = 0.1 MPa. Particular attention was paid to selected families
of surfactants: α-olefin sulfonate (AOS), internal olefin sulfonate
(IOS), alkyl ether sulfate (AES), and alkyl glyceryl ether sulfonate
(AGES). The models were built and validated on the database containing S
opt values for 75 surfactants’ formulations.
Molecular structures of amphiphilic molecules were encoded by functional
group count descriptors (FGCD), ISIDA substructural molecular fragment
(SMF) descriptors, and CODESSA molecular descriptors (CMD). For mixtures,
descriptors were calculated as linear combinations of descriptors
of individual compounds weighted by their mass fractions in mixtures.
Different machine-learning methodssupport vector machine (SVM),
partial least-squares (PLS) regression, and random subspace (RS)have
been used for the modeling. Both global (on the entire database) and
local (on individual families) models have been built. Models display
reasonable accuracy (about 0.2 log S
opt units) which is comparable with the experimental error of measured S
opt. Our results show that the suggested approach
can be successfully used to build predictive models for relatively
small data sets of mixtures of chemical compounds.