A predictive
model is developed by using a group contribution method
for the estimation of the infinite dilution activity coefficient (IDAC)
of methanol in ionic liquids (ILs). A simple van’t Hoff model
consists of three parameters is used to calculate the value of IDAC
using a multiple linear regression (MLR) method and optimized by a
generalized reduced gradient (GRG) nonlinear algorithm in order to
obtain a similar value from both experimental and predicted data points.
An absolute average relative deviation (AARD) is used to quantify
the percentage of deviation between predicted and experimental values.
The predicted model developed from the training set shows an error
of 11.43%. The predicted model is then validated using experimental
data points from several kinds of literature. Thus, an overall AARD
value of 11.97% is obtained from the combination of the training and
validation set. Imidazolium, pyridinium, pyrrolidinium, ammonium,
and phosphonium are the common cations studied in this work as they
are often used and commercialized especially in synthesizing ILs for
several other applications. The predicted IDAC values are compared
with the experimental values based on the anion, cation headgroup,
and alkyl chain length. The observation also confirms that hydrogen-bonding
basicity of anion plays a crucial role in their interaction with methanol.
With respect to the cation headgroup and alkyl chain length variation,
there is no significant difference in IDAC values. These results are
demonstrated here to help understand the interactions between IL and
methanol. The effect of various structural features of ILs on IDAC
values can be observed, which aids in the development of various steps
for the design of most suitable ILs with improved interaction with
methanol.
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