Free Energy Profiles of Adsorption of Surfactant Micelles at Metal-Water Interfaces
Published: 23 March 2020| Version 1 | DOI: 10.17632/6nbtptv58c.1
Contributor:
sumit sharma
Description
Adsorption free energy profiles of cationic and uncharged surfactant micelles adsorbing on a gold-water surface.
Files
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.
Institutions
Ohio University
Categories
Molecular Dynamics Simulations of Surface Phenomena, Molecular Simulation