The CMD simulations are performed within the NPT ensemble using the Nose-Hoover thermostat, as detailed by Dequidt et al . The temperature is fixed at 333 K, pressure at 1 bar, and timestep to 1 fs. Initial random molecular configurations are generated using the Packmol package . Input files are constructed with the ↵tool package, following instructions detailed by Goloviznina et al . Unless otherwise stated, the equilibration period for the simulations are 112 ns, followed by a 30 ns production run. The amount of molecules included in the simulation box varies depending on the ChCl:LA DES ratio: 300 ChCl and 300 LA molecules for the 1:1 ratio, 200 ChCl and 400 LA molecules for the 1:2 ratio, 100 ChCl and 500 LA molecules for the 1:5 ratio, and 55 ChCl and 550 LA molecules for the 1:10 ratio. This choice of number of molecules results in similar averaged equilibrated cubic box dimensions for the various employed ratios: hLi = 46.65 Å, 45.78 Å, 44.96 Å, and 44.82 Å, respectively, as the ratio increases.