Human
population growth has increased the demand for freshwater.
Simultaneously, improvements to high-salinity brine desalination technology
are needed to treat wastewater from expanding industrial activities.
Temperature-swing solvent extraction (TSSE), initially proposed in
the 1960s for low-salinity brine desalination, has recently been found
to be effective for processing high-salinity brines. Although there
have been several individual investigations performed to test the
TSSE performance of various amine-based solvents, the desired molecular
properties of the best solvent candidates remain unknown. Using molecular
simulation data and an unsupervised learning method, the molecular
characteristics of 60 different amine-based solvents are analyzed
and grouped into clusters based on their thermodynamic properties,
such as density, heat of vaporization, volumetric thermal expansion
coefficient, solvent–solvent binding free energy, solvation
free energy, and number of hydrogen-bonds. Solvents with features
most similar to one of the best current TSSE solvents (diisopropylamine)
were analyzed further by simulating brine–water interfacial
systems. Among the 59 amine-based solvents compared to diisopropylamine,
we find that secondary amines with a six-carbon branched or linear
structure display the most promising TSSE performance and should be
experimentally investigated in the future.