Free Energy Profiles of Adsorption of Surfactant Micelles at Metal-Water Interfaces
Published: 23 March 2020| Version 1 | DOI: 10.17632/6nbtptv58c.1
Adsorption free energy profiles of cationic and uncharged surfactant micelles adsorbing on a gold-water surface.
Steps to reproduce
We have performed umbrella sampling at different distances of the micelle from the surface. The unbiased free energy profiles are then calculated using Weighted Histogram Analysis Method.
Molecular Dynamics Simulations of Surface Phenomena, Molecular Simulation