Simple example of in silico generation of carbide-derived carbons using quenched molecular dynamics and the ReaxFF force field.

Requires mbuild 0.8.1+ (thanks to Ray Matsumoto for updating the mBuild LAMMPS writer) and lammps built with user-reaxc.

A ReaxFF force field file is also necessary. The file we used, ff-feb14.reax, includes parameters reported in this publication.

Usage

python src/build.py
lammps -i src/in.quench

If you find this useful for a publication, please cite our paper

The bibtex reference is

@article{Thompson2017,
    author = "Thompson, Matthew and Dyatkin, Boris and Wang, Hsiu-Wen and
        Turner, C. and Sang, Xiahan and Unocic, Raymond and Iacovella, Christopher and
        Gogotsi, Yury and van Duin, Adri and Cummings, Peter",
    doi = "10.3390/c3040032",
    issn = "2311-5629",
    journal = "C",
    number = "4",
    title = "An Atomistic Carbide-Derived Carbon Model Generated Using ReaxFF-Based Quenched Molecular Dynamics",
    url = "http://www.mdpi.com/2311-5629/3/4/32",
    volume = "3",
    year = "2017"
}