Brine desalination is important for minimizing the environmental
impact of contaminated wastewater, yet current desalination techniques
have high energy requirements. Solvent-based desalination (SBD) method,
which is the process of extracting fresh water using an organic solvent,
has existed for decades, yet has not reached competitive efficiencies.
In this work, 10 organic solvents were tested for SBD efficacy via
synergetic studies using bench-scale extraction experiments and molecular
dynamics (MD) simulations. The SBD effectiveness was correlated to
the computationally observed ability of the solvent to form one of
the three morphologies in water: ordered, disordered, or partial nanoscale.
We correlated that solvents that form ordered and disordered morphologies
were not able to clean up the water. Solvents that were able to cause
low salinity in water showed computationally observed partial nanoscale
phase separation, where nanometer-scale aggregated solvent phases
were able to effectively reject salt ions while capturing comparatively
large amounts of water molecules. The formation of a partial nanoscale
phase is likely driven by the solvent structure with bulky hydrocarbons
adjacent to hydrophilic end groups. Our results make a step toward
the rational design of solvents that may allow for efficient SBD and
thus a low-cost source of fresh water.