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potentials/README.reax
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@ -6,25 +6,29 @@ files. The mapping from parameter files to publication is as follows:
ffield.reax is the same as ffield.reax.mattson
ffield.reax.mattsson: general-purpose hydrocarbon parameterization
T. R. Mattsson, J. M. D. Lane, K. R. Cochrane, M. P. Desjarlais,
A. P. Thompson, F. Pierce, and G. S. Grest, "First-Principles and
Classical Molecular Dynamics Simulation of Shocked Polymers ,"
T. R. Mattsson, J. M. D. Lane, K. R. Cochrane, M. P. Desjarlais,
A. P. Thompson, F. Pierce, and G. S. Grest, "First-Principles and
Classical Molecular Dynamics Simulation of Shocked Polymers ,"
Phys. Rev. B, 81 054103 (2010).
ffield.reax.budzien: PETN
J. Budzien, A. P. Thompson, and S. V. Zybin, "Reactive Molecular Dynamics
Simulations of Shock Through a Single Crystal of Pentaerythritol
Tetranitrate," J. Phys. Chem., 113 13142 (2009).
ffield.reax.rdx: nitramines (RDX/HMX/TATB/PETN)
RDX: (I) Zhang, L., van Duin, A.C.T., Zybin, S. and Goddard, W.A. (2009)
Thermal Decomposition of Hydrazines from Reactive Dynamics Using the ReaxFF
Reactive Force Field, Journal of Physical Chemistry A 113, 10770-10778.
(II) Zhang, L., van Duin, A.C.T., Kober, E., Zybin, S. and Goddard, W.A.
(2009) accepted for publication in J.Phys.Chem.A (HMX/TATB carbon
cluster formation)
J. Budzien, A. P. Thompson, and S. V. Zybin, "Reactive Molecular
Dynamics Simulations of Shock Through a Single Crystal of
Pentaerythritol Tetranitrate," J. Phys. Chem., 113 13142 (2009).
ffield.reax.cho: c/h/o combustion force field November 2006
CHO: ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon
Oxidation" Kimberly Chenoweth, Adri C. T. van Duin, and William A. Goddard, III
1040 J. Phys. Chem. A 2008, 112, 1040-1053.
ffield.reax.rdx: nitramines (RDX/HMX/TATB/PETN) RDX
(I) Zhang, L., van Duin, A.C.T., Zybin, S. and Goddard, W.A. (2009)
Thermal Decomposition of Hydrazines from Reactive Dynamics Using the
ReaxFF Reactive Force Field, Journal of Physical Chemistry A 113,
10770-10778. (II) Zhang, L., van Duin, A.C.T., Kober, E., Zybin,
S. and Goddard, W.A. (2009) accepted for publication in J.Phys.Chem.A
(HMX/TATB carbon cluster formation)
ffield.reax.cho: c/h/o combustion force field November 2006 CHO
ReaxFF Reactive Force Field for Molecular Dynamics Simulations of
Hydrocarbon Oxidation" Kimberly Chenoweth, Adri C. T. van Duin, and
William A. Goddard, III 1040 J. Phys. Chem. A 2008, 112, 1040-1053.