Adsorption at Three-Phase Contact Lines - Simulation files

The repository contains the GROMACS input files used to perform molecular dynamics simulations of cylindrical sessile droplets on a hydrophobic substrate using the GROMOS54A7-ATB force field. The droplets consist of aqueous solutions of amphiphilic molecules (methanol, propanol, pentanol, octanol, phenol, and nitrobenzene) parameterized using the Automated Topology Builder (ATB, https://atb.uq.edu.au), with water represented by the SPC/E model. Simulation systems spanning a range of amphiphile concentrations are included.