All-atom molecular dynamics simulations were conducted using GROMACS 2018.2 on two periodic system compositions. The first system consisted of a 20 Å radius water droplet containing 1056 water molecules, immersed in a hexane solvent composed of 4087 hexane molecules. The second system was a 20 Å radius water droplet (1056 water molecules) surrounded by a mixture of tbp (450 molecules) and hexane (1854 molecules). The concentration of tbp was chosen to replicate PUREX-type conditions, ensuring sufficient tbp to observe both selfassembly and water protrusions. A lower concentration creates an ideal interface without protrusions, while an excessively high tbp concentration can lead to droplet disintegration through large water clusters and potentially result in the formation of a third phase. The water/hexane system was first equilibrated for 5 ns before introducing tbp molecules. The temperature variation over time for both the w/o and w/t/o systems is shown in Figure . All systems were modeled with periodic boundary conditions to ensure the proper representation of bulk behavior. The simulations were run at three different temperatures: 298 K, 350 K, and 400 K, using the leapfrog algorithm with a 2 fs time step. The temperatures were selected to facilitate the protrusion-driven water transport mechanism. At low temperatures, this mechanism becomes sluggish, while at very high temperatures, it accelerates. Furthermore, temperatures above 400 K lead to water evaporation and potential degradation of amphiphiles such as tbp. Therefore, the chosen temperatures fall within a range suitable for industrial physico-chemical working conditions. Each system underwent initial energy minimization with the steepest descent algorithm, followed by 500 ps of equilibration in the NPT ensemble. The lengths of the w/o and w/t/o cubic cells after NPT simulations were 9.8 nm and 8.6 nm, respectively. Production runs were carried out in the NVT ensemble for at least 10 ns. The tbp and hexane were modeled using the optimized General Amber Force Field (GAFF), optimized to reproduce the experimental concentration of extracted water in the organic phase un-der standard temperature conditions, while water was modeled with the widely adapted TIP3P model. This combination of the force field is utilized to successfully characterize the water and ion-pair transport mechanisms in w/t/o systems. Further details are provided in ref. . Short-range nonbonded electrostatic and Lennard-Jones (LJ) interactions were calculated with a 12Å cutoff. LJ cross terms were obtained using Lorentz-Berthelot combination rules. Long-range interactions were treated with the Particle Mesh Ewald (PME) method.