Curvature-dependent adsorption of surfactants in water nanodroplets and nanobubbles
Year: 2025
Type: article
Abstract: 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.
Author: Staniscia, Fabio
Language: English
Subfield: Organic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W6949954262
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