forked from lijiext/lammps
31 lines
1.5 KiB
Plaintext
31 lines
1.5 KiB
Plaintext
Different parameterization of the ReaxFF potential have been
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used in different published works. A small number of these are provided
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in the LAMMPS potentials directory, in the form of ffield.reax.[label]
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files. The mapping from parameter files to publication is as follows:
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ffield.reax is the same as ffield.reax.mattson
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ffield.reax.mattsson: general-purpose hydrocarbon parameterization
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T. R. Mattsson, J. M. D. Lane, K. R. Cochrane, M. P. Desjarlais,
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A. P. Thompson, F. Pierce, and G. S. Grest, "First-Principles and
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Classical Molecular Dynamics Simulation of Shocked Polymers ,"
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Phys. Rev. B, 81 054103 (2010).
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ffield.reax.budzien: PETN
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J. Budzien, A. P. Thompson, and S. V. Zybin, "Reactive Molecular Dynamics
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Simulations of Shock Through a Single Crystal of Pentaerythritol
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Tetranitrate," J. Phys. Chem., 113 13142 (2009).
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ffield.reax.rdx: nitramines (RDX/HMX/TATB/PETN)
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RDX: (I) Zhang, L., van Duin, A.C.T., Zybin, S. and Goddard, W.A. (2009)
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Thermal Decomposition of Hydrazines from Reactive Dynamics Using the ReaxFF
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Reactive Force Field, Journal of Physical Chemistry A 113, 10770-10778.
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(II) Zhang, L., van Duin, A.C.T., Kober, E., Zybin, S. and Goddard, W.A.
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(2009) accepted for publication in J.Phys.Chem.A (HMX/TATB carbon
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cluster formation)
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ffield.reax.cho: c/h/o combustion force field November 2006
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CHO: ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon
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Oxidation" Kimberly Chenoweth, Adri C. T. van Duin, and William A. Goddard, III
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1040 J. Phys. Chem. A 2008, 112, 1040-1053.
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