The folder “Particle formation (Video).zip” contains video sequences showing particle formation in the presence of a nonionic surfactant (.mp4 files). The folder “Diffusion Data.zip” contains diffusion data obtained from UVVis measurements (.csv and .bsk files). The file “Data.xlsx” contains the raw data used for figure plotting. The folder "SlowPulling-template.zip" contains files for performing slow pulling (steering) MD simulation of VAL molecule from/to KOL micelle. Namely, simulation inputs (mdp), topology of KOL, VAL and water molecules, example of initial system configuration (gro, all ASCII), and index file with defined pulling groups. The folder "UmbrellaSampling-template.zip" contains files to determine equilibrum free energy profile of single VAL dissociation from VAL-aggregate by performing Umbrella Sampling MD simulation. Namely, simulation inputs (mdp), topology of VAL and water molecules, series of initial system configuration at different separation distances (gro, all ASCII), and index file where the 2 groups are defined.The folder "T20-25-micelle.zip" contains files for performing MD simulation of Tween20 micelle formation. Namely, simulation inputs (mdp), topology of Tween20 and water molecules, initial and final system configuration (gro, all ASCII), and several representative frames of MD trajectory (binary xtc file). The folder "T80-50-micelle.zip" contains files for performing MD simulation of Tween80 micelle formation. Namely, simulation inputs (mdp), topology of Tween80 and water molecules, initial and final system configuration (gro, all ASCII), and several representative frames of MD trajectory (binary xtc file). The folder "KOL-50-micelle.zip" contains files for performing MD simulation of KOL micelle formation. Namely, simulation inputs (mdp), topology of KOL and water molecules, initial and final system configuration (gro, all ASCII), and several representative frames of MD trajectory (binary xtc file). The folder "VAL-8-precipitation.zip" contains files for performing MD simulation of VAL aggregate formation (VAL precipitation). Namely, simulation inputs (mdp), topology of VAL and water molecules, initial and final system configuration (gro, all ASCII), and several representative frames of MD trajectory (binary xtc file).The folder "VAL-8-dissolution-in-T20.zip" contains files for performing MD simulation of VAL aggregate dissolution in presence of Tween20 surfactant molecules. Namely, simulation inputs (mdp), topology of Tween20, VAL and water molecules, initial, intermediate and final system configuration (gro, all ASCII).