Adsorption of graphene oxide nanoparticles at the water vapor interface

This scipts can be used to measure the free energy profile of a GO nanoparticle at the interface between water and vapor.

Step 1. LAMMPS input file generation

Go in the consruction folder and run GenerateData.m using Matlab. It may also work with Octave. You can select a different graphene oxide nanoparticle from this bank of nanoparticle. It will create 29 folders and 29 input files, all corresponding to a different initial position for the GO nanoparticle.

Step 2. Run lammps

Run the input.lammps in all 29 folders using LAMMPS software. If you are new to LAMMPS, you can find tutorials here that include help for free energy calculation.

Step 3. Run the wham algorithm

To extract the positions of the particles from the generated data, run the wham algorithm from the Wham folder:

./wham -28 28 45 1e-8 300 0 metadata.dat PMF.dat 5 455878

The PMF file contains the free energy profile along the z axis across the interface. The wham algorithm is from GROSSFIELD lab

If you use this work, please cite: Gravelle S. and Botto L., Adsorption of single and multiple graphene oxide nanoparticles at a water-vapor interface, Langmuir