In
this work, we assess the fundamental aspects of mutual miscibility
of solvents by studying the mixing of two potential candidates, methanol
and
n
-dodecane, for nonaqueous solvent extraction.
To do so,
1
H NMR spectroscopy and molecular dynamics simulations
are used jointly. The NMR spectra show that good phase separation
can be obtained by adding LiCl and that the addition of a popular
extractant (tri-
n
-butyl phosphate) yields the opposite
effect. It is also demonstrated that in a specific case the poor phase
separation is not due to the migration of
n
-dodecane
into the more polar phase, but due to the transfer of the extractant
into it, which is especially relevant when considering industrial
applications of solvent extraction. With the aid of molecular dynamics
simulations, explanations of this behavior are given. Specifically,
an increase of all hydrogen-bond lifetimes is found to be consequent
to the addition of LiCl which implies an indirect influence on the
methanol liquid structure, by favoring a stronger hydrogen-bond network.
Therefore, we found that better phase separation is not directly due
to the presence of LiCl, but due to the “hardening”
of the hydrogen-bond network.