From bf71465f74fe824ea6dfa917139acad949e3fd1a Mon Sep 17 00:00:00 2001 From: sjplimp Date: Sat, 4 Sep 2010 00:27:09 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4688 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- potentials/README.reax | 38 +++++++++++++++++++++----------------- 1 file changed, 21 insertions(+), 17 deletions(-) diff --git a/potentials/README.reax b/potentials/README.reax index daafd5f047..b57d3197eb 100644 --- a/potentials/README.reax +++ b/potentials/README.reax @@ -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.