{"title" "LAMMPS ReaxFF potential for RDX (C-H-N-O) systems developed by Strachan et al. (2003) v000" "content-origin" "LAMMPS package 29-Feb-2019" "extended-id" "Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000" "species" ["C" "H" "N" "O"] "simulator-name" "LAMMPS" "creator" "Ellad Tadmor" "description" "LAMMPS ReaxFF potential for RDX (C-H-N-O) systems ('pair_style reax/c' with potential file ffield.reax.rdx and additional control and charge equilibration information). The parameters of the nitramine ReaxFF are based on a large number of ab initio QM calculations. Over 40 reactions and over 1600 equilibrated molecules have been used; they are designed to characterize the atomic interactions under various environments likely and unlikely high energy each atom can encounter. The training set contains bond breaking and compression curves for all possible bonds, angle and torsion bending data for all possible cases, as well as crystal data. See the supplemental material from Phys. Rev. Lett. 2003, 91, 098301 for a detailed description of the parameterization of this force field." "doi" "10.25950/acd3fc89" "source-citations" [{"title" "Shock Waves in High-Energy Materials: {T}he Initial Chemical Events in Nitramine {RDX}" "author" "Strachan, Alejandro and van Duin, Adri C. T. and Chakraborty, Debashis and Dasgupta, Siddharth and Goddard, William A." "journal" "Physical Review Letters" "volume" "91" "issue" "9" "pages" "098301" "numpages" "4" "year" "2003" "month" "Aug" "publisher" "American Physical Society" "doi" "10.1103/PhysRevLett.91.098301" "recordtype" "article" "recordkey" "SM_107643900657_000a"}] "contributor-id" "360c0aed-48ce-45f6-ba13-337f12a531e8" "maintainer-id" "360c0aed-48ce-45f6-ba13-337f12a531e8" "publication-year" "2019" "kim-api-version" "2.1" "simulator-potential" "reax/c" "potential-type" "reax" "domain" "openkim.org"}