Request for Fogarty 2015 Si/O/H parameter file

LAMMPS LAMMPS General Discussion
1

Hi all,

I realize this may not be the correct place for this (in addition to being a long shot of a request), but I am looking to see if anyone has the ReaxFF Si/O/H parameter file from the 2010 Fogarty paper (https://doi.org/10.1021/acs.jpcc.5b09784).

Only asking here because I have reached out to the authors multiple times over the last couple of months and not heard back. Parameter file is “included” in a more recent paper from the authors (https://doi.org/10.1021/acs.jpca.9b01481) but missing multiple parameters in the general parameters section. Or, this one would also be appreciated (https://doi.org/10.1021/acs.jpcc.5b09784).

Thanks,

Scott

2

If look closely at the file in https://doi.org/10.1021/acs.jpca.9b01481 not only there are missing global parameters but also some newlines. Good news is that the three missing values are seldom optimized, and it appears that one potential file from LAMMPS repository (i.e. lammps/potentials/ffield.reax.FC at 4e5eb25ab6e9b9c8f4f436e6b7f2e25d71077e4b · lammps/lammps · GitHub ) has exactly the same global parameters as the one from the publication.

I’m attaching restored global parameters below. I don’t guarantee they will work, you would need to test the potential whether it reproduce the values from the paper.

 50.0000 !Overcoordination parameter
  9.5469 !Overcoordination parameter
 26.5405 !Valency angle conjugation parameter
  1.7224 !Triple bond stabilisation parameter
  6.8702 !Triple bond stabilisation parameter
 60.4850 ! added from ffield.reax.FC C2-correction
  1.0588 ! added from ffield.reax.FC Undercoordination parameter           
  4.6000 ! added from ffield.reax.FC Triple bond stabilisation parameter 
 12.1176 !Undercoordination parameter
 13.3056 !Undercoordination parameter
-70.5044 !Triple bond stabilization energy
  0.0000 !Lower Taper-radius
 10.0000 !Upper Taper-radius
  2.8793 !Not used
 33.8667 !Valency undercoordination
  6.0891 !Valency angle/lone pair parameter
  1.0563 !Valency angle
  2.0384 !Valency angle parameter
  6.1431 !Not used
  6.9290 !Double bond/angle parameter
  0.3989 !Double bond/angle parameter: overcoord
  3.9954 !Double bond/angle parameter: overcoord
 -2.4837 !Not used
  5.7796 !Torsion/BO parameter
 10.0000 !Torsion overcoordination
  1.9487 !Torsion overcoordination
 -1.2327 !Conjugation 0 (not used)
  2.1645 !Conjugation (missing newline)
  1.5591 !vdWaals shielding
  0.1000 !Cutoff for bond order (*100)
  2.1365 !Valency angle conjugation parameter
  0.6991 !Overcoordination parameter
 50.0000 !Overcoordination parameter
  1.8512 !Valency/lone pair parameter
  0.5000 !Not used (missing newline)
 20.0000 !Not used
  5.0000 !Molecular energy (not used)
  0.0000 !Molecular energy (not used)
  2.6962 !Valency angle conjugation parameter
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