The simulation consists of a nanoparticle made of multiple graphene layers in a box filled with water. A linear shear is imposed thanks to two moving walls. With a shear rate of 1e10 1/s or higher, the layers separate from each other and the particle is exfoliated into multiple single layer particles.
From the 'Construction' folder, run the GenerateData.m script using Octave. From the 'Equilibration' folder, run the input.lammps script using LAMMPS. Finally, run the input.lammps script within the 'Run' folder using LAMMPS. If you are new to LAMMPS and VMD, you can find tutorials and instructions here.
This video has been made with this script.
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If you use this script, please cite Gravelle, Kamal, Botto, Liquid exfoliation of multilayer graphene in sheared solvents: A molecular dynamics investigation, J. Chem. Phys. 152, 104701 (2020)