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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15130 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-06-07 15:51:43 +00:00
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examples/USER/dpd/dpdrx-shardlow/kinetics.dpdrx Executable file
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# reaction equations and parameters
# multiple entries can be added to this file
# these entries are in LAMMPS "metal" units:
# Arr = 1/picosec or Angstroms^3/mol/picosec; Ern = eV
# format of a single entry (one or more lines):
# rxn equation, Arn, Ern
1.0 rdx = 3.0 hcn + 1.5 no2 + 1.5 no + 1.5 h2o 2.51000000000000E+04 0.0 1.912325921964536
1.0 hcn + 1.0 no2 = 1.0 no + 0.5 n2 + 0.5 h2 + 1.0 co 2.49081028001241E+01 0.0 1.344265387322009
1.0 hcn + 1.0 no = 1.0 co + 1.0 n2 + 0.5 h2 4.98162056E+00 0.0 1.517718985686140
1.0 no + 1.0 co = 0.5 n2 + 1.0 co2 1.66054018667494E+06 0.0 6.938245245