Copyright © 1998–2009 by A. Miyoshi,
Univ. Tokyo
SSUMES - Quick Start step-2
SSUMES - Quick Start step-2
Example problem-2
The next example is the steady-state thermal decomposition of
2-phenylvinyl radical which is the adduct shown in Fig. Q1.
The same MASTER input file as example-1, rc2h2ph_s_mas.dat
,
will be used with slightly different control input file,
rc2h2ph_s_d.inp
.
Control input
The contents of the control input file,
rc2h2ph_s_d.inp
,
is shown below.
# phenylc2h2 1-well model - dissociation
tempList 1000
pressUnit atm
pressLog10Range -6 6 1
output HPL
well{
filename rc2h2ph_s_mas
}
It is similar to
rc2h2ph_s_ca.inp
in the previous example,
but it lacks lines beginning with
'recombChan'
and
'truncate'
which are
not necessary for the steady-state dissociation problem.
Also, in this case, pressure is scanned for a single temperature, 1000 K,
whereas, temperature is scanned in the previous example.
Solving master-equation for dissociation problem
- Run diseig as:
(This may take a few to ten seconds.)
diseig rc2h2ph_s_d > rc2h2ph_s_d_diseig.log
- Find three new files in the current directory.
The file,
rc2h2ph_s_d_diseig.log
, contains diagnostic messages,
rc2h2ph_s_d_diseig_hpl.csv
contains the high-pressure limiting
rate coefficients, and the file, rc2h2ph_s_d_diseig_out.csv
,
contains the esseitial results of calculations, part of which is shown below:
- The columns
k1
and k2
shows the rate coefficients
for the thermal decomposition of 2-phenylvinyl radicals to phenylacetylene + H
(k1) and phenyl radical + C2H2
(k2), respectively. As described in the previous
example, the channels are ordered from one with lowest E0
to higher. The fall-off pressure dependence of the rate coefficients
looks like: