Curvature-dependent adsorption of surfactants in water nanodroplets and nanobubbles

The dataset includes simulation files and analysis scripts used to study surfactant adsorption across various system morphologies (slabs, cylindrical and spherical droplets, as well as cylindrical and spherical bubbles), spanning a range of sizes. The systems contain different surfactant species (methanol, ethanol, propanol, pentanol, octanol, and dodecanol) at different concentrations. Analysis Scripts: - data_analysis.sh: Processes .xtc trajectory files and generates a new trajectory file (with `_fix` in the filename) where the droplet position is stabilized.- droplet_analysis.py: Uses the fixed trajectories to extract the relevant quantities: Radial distributions of water and surfactant molecules, bulk concentrations, excess surface densities, and average molecular orientation at the interface. Folder Structure:- Simulations folder: Contains the input and output files needed to run the simulations.- Configurations folder: Includes one initial configuration file for each system type.