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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.
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