Replication Data for: Hydrophilic-hydrophobic double layers around amphiphilic solutes in mixed solvents

We have investigated the solvation shell structure and composition of tert-butyl alcohol in water/1-propanol mixtures, using IR-solvation shell spectroscopy and molecular simulations. Specifically, we performed vibrational solvation shell spectroscopy from FTIR-ATR spectroscopy of amphiphilic solutes (2-methylpropan-2-ol; TBA) in water and 1-propanol mixtures. The experimental data was collected for two TBA concentration (0.5 M and 1 M) in eleven different solvent compositions, spanning from pure water to pure 1-propanol. Molecular simulations with classical force fields were performed at solvent compositions and TBA concentrations comparable to the experimental ones, and analysed to reveal the structure and composition of solvation shells.

The technical details regarding both theory and experimental data can be found in their respective readme files.