The
preferred alkane carbon number (PACN) in the normalized hydrophilic–lipophilic
deviation (HLDN) theory is a numerical parameter and a
transferable scale to characterize the amphiphilicity of surfactants,
which is usually measured experimentally using the fish diagram or
phase inversion temperature (PIT) methods, and the experimental measurement
can only be applied to existing surfactants. Here, for the first time,
we propose a procedure to estimate the PACN of C
i
E
j
nonionic surfactants directly
from dissipative particle dynamics (DPD) simulation. The procedure
leverages the method of moment concept to quantitatively evaluate
the bending tendency of nonionic surfactant monolayers by calculating
the torque density. Seven nonionic surfactants, C
i
E
j
(C6E2,
C6E3, C8E3, C8E4, C10E4, C12E4, and C12E5), with known PACNs are modeled.
Two surfactants, C10E4 and C6E2, were first selected to train and test the interaction parameters,
and the relationship between interaction parameters and torque density
was mapped for the C10E4–octane–water
system using the artificial neural network (ANN) fitting approach
to derive the interaction parameters giving zero torque density, then
the interaction parameters were tested in the C6E2–dodecane–water system to get the final tuned interaction
parameters for PACN estimation. With this procedure, we reproduce
the PACN values and their trend of seven nonionic surfactants with
reasonable accuracy, which opens the door for quantitative comparison
of surfactant amphiphilicity and surfactant classification in silico
using the PACN as a transferrable scale.