An Efficient Polar Cubic Equation of State for Predictive Modeling of
Phase Behavior and Critical Phenomena of Mixtures
Abstract
A polar cubic equation of state (EOS) is developed by incorporating the
dipolar theory of Jog and Chapman into the Soave-Redlich-Kwong (SRK)
EOS. We propose simplifying assumptions in the dipolar term of Jog and
Chapman to reduce the double and triple sums in the theory to single
sums. The simplified version of the dipolar theory can significantly
improve computational speed and can be used with either Cubic EOS or
SAFT-based EOS. The proposed model, which we here call polar-SRK
(P-SRK), is parametrized in a similar fashion to classical cubic EOS to
exactly reproduce T_ci,P_ci,ω_i, and will self-consistently reduce to
the base SRK EOS in the absence of polar interactions. Binary VLE data
with a non-polar reference hydrocarbon is used to extract the polarity
of the respective functional group. The model shows superior performance
in capturing the phase behavior of polar mixtures compared to the base
SRK.