This directory contains input files for two short ReaxFF simulations (RDX and TATB crystals) using the ReaxFF parameterization developed for nitramines. The parameter file ffield.reax is the same as that in subdirectory RDX (see below). Input files for both pair_style reax and pair_style reax/c are provided.

In addition, each subdirectory contains validated parameter files for a particular published version of ReaxFF. In all cases, the examples use pair_style reax/c.

Disclaimer: Using these force fields for systems they have not been explicitly trained against may produce unrealistic results. Please see the README file in each subdirectory for more detailed information.

AB (Ammonia Borane): Weismiller, M.R.; van Duin, A.C.T.; Lee, J.; Yetter, R.A. J. Phys. Chem. A 2010, 114, 5485-5492

Au_O (Gold-Oxygen): Keith, J. A. et al. Phys Rev B 2010, 81, 235404; Joshi, K. et al., J. Mat. Chem 2010, 20, 10431-10437

C_F_H (Fluorographene): Sandeep Kumar Singh, S. Goverapet Srinivasan, M. Neek-Amal, S. Costamagna, Adri C. T. van Duin, and F. M. Peeters, Phys. Rev. B 87, 104114 (2013).

CHO (C/H/O combustion): Chenoweth, K.; van Duin, A.C.T.; Goddard, W.A. J. Phys. Chem. A 2008, 112, 1040-1053.

Fe_O_C_H (Fe/O/water): Aryanpour, M.; van Duin, A. C. T.; Kubicki, J. D. J. Phys. Chem. A 2010, 114, 6298-6307

RDX (Nitramines RDX/HMX/TATB/PETN): Strachan, A.; et al. Phys. Rev. Lett. 2003, 91, 098301

V_O_H (Vanadium V/O/C/H potential): Chenoweth, K.; et al. J. Phys. Chem. C, 2008, 112, 14645-14654.

Zn_O_H (Water/Zinc): Raymand, D.; van Duin, A. C. T.; Spangberg, D.; Goddard, W. A.; Hermansson, K. Surface Science 2010, 604, 9-10, 741-752.