Note that elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimized separately. As with all interatomic potentials, please check to make sure that the performance is adequate for your problem.
Carbon-Hydrogen-Oxygen (C-H-O) SystemsK. Chenoweth, A.C.T. van Duin and W.A. Goddard, "A ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation," J. Phys. Chem. A 112, 1040-1053, (2008). DOI: 10.1021/jp709896w
Notes: The file "ffield.reax.CHO_2008" was provided by Adri van Duin. From Prof. van Duin: "The ffield-file contains the force field parameters; this file is readable by LAMMPS." The ReaxFF manual (including file formatting information) was obtained from http://www.wag.caltech.edu/home/duin/manual.html. All files were posted with Prof. van Duin's approval. The standalone ReaxFF program is available without charge for academic users by emailing him.
Date created: October 5, 2010 | Last updated: August 23, 2017