The KUCRS
run_comb
is a command-prompt batch file which
invokes several programs during its execution.
Here, these programs and related programs are introduced.
List of the Components
The
The followings are utility programs.
run_comb
invokes the following programs.
combust |
Main program of run_comb autogenerator |
thermgen |
Batch version of the THERM [#1] program |
thermpac |
Program to extrapolate thermodynamic functions up to 5000 K by fitting to HOE |
pac99m |
Thermodata generator included in NASA-CEA2 [#2] (modified for batch processing) |
c97to7m |
Program to covert formats of thermodata |
chemgen |
Processor of macro reaction inputs |
trangen |
Generator of transport data for Chemkin |
mollib |
Molecular library maintainance program |
mol2smiles |
Internal format to SMILES converter |
smiles2mol |
SMILES to internal format converter |
Example of Using KUCRS components with sample input files
Below is an example of the usage of KUCRS components with sample
input files provided in KUCRS\work\sample.
1. Preparation
Prepare the environment according to the
Getting Started with KUCRS,
execute
envKUCRS
in KUCRS\work, and change directory to
KUCRS\work\sample.
2. Generating additivity group data from SMILES
Below is the contents of the file KUCRS\work\sample\samp.inp.
iC4H9OO [O]OCC(C)C C4H8OOHit OOC[C](C)C C4H8OOHii OOCC(C)[CH2]Each line contains a name of the chemical species and its SIMLES representation. By typing,
c:\KUCRS\work\sample> smiles2mol samp.inp samp_mol.dat -t
the program smiles2mol
converts the SMILES chemical structures
in samp.inp to KUCRS's unique internal representations and stores them into
samp_mol.dat. It also print out human readable chemical structures
and additivity groups for the thermodynamic data estimation to console.
KUCRS rev. 2021.08.23a ... ----------------------------------------------------------- name: iC4H9OO formula: C4H9O2 SMILES: [O]OCC(C)C struct: O.- O - C - C - C |_- C groups: iC4H9OO R C 4 H 9 O 2 $ C/C/H2/O 1 C/C/H3 2 C/C3/H 1 O/C/O 1 O/H/O 1 $ ALPEROX 4 9 code: a0008066 (ROO) ----------------------------------------------------------- ...The option
"-t"
to smiles2mol
may be
used to store the "groups:" information in another file,
named samp_thg.inp. Below is the contents of samp_thg.inp.
Thermodata generated by smiles2mol (Feb 04, 2011) iC4H9OO R C 4 H 9 O 2 $ C/C/H2/O 1 C/C/H3 2 C/C3/H 1 O/C/O 1 O/H/O 1 $ ALPEROX 4 9 C4H8OOHit R C 4 H 9 O 2 $ C/C/H2/O 1 C/C/H3 2 C/C3/H 1 O/C/O 1 O/H/O 1 $ T 5 18 C4H8OOHii R C 4 H 9 O 2 $ C/C/H2/O 1 C/C/H3 2 C/C3/H 1 O/C/O 1 O/H/O 1 $ P 5 6
3. Generating thermodynamic data from additivity group data
To generate the thermodynamic data, type as follows.
c:\KUCRS\work\sample> thermgen samp_thg.inp samp_thg.lst
Below is the contents of the samp_thg.lst file created here.
UNITS:KJ Thermodata generated by smiles2mol (Feb 04, 2011) SPECIES Hf S Cp 300 400 500 600 800 1000 1500 DATE ELEMENTS iC4H9OO -67.36 379.80 121.21 149.45 173.59 194.43 226.81 252.55 thgen C 4 H 9 O 2 0 G 4 C4H8OOHit -32.64 395.04 126.52 150.96 173.59 194.18 226.69 252.34 thgen C 4 H 9 O 2 0 G 5 C4H8OOHii -13.39 393.17 126.57 155.64 180.46 201.50 233.34 257.69 thgen C 4 H 9 O 2 0 G 5These data in the list format of the THERM program can be coverted to the NASA polynomial format by using the
thermpac
and
pac99m
. To execute thermpac
, type,
c:\KUCRS\work\sample> thermpac samp_thg.lst samp_thg.i97
then a file named samp_thg.i97 containing the following input for pac99m
will be created.
NAME iC4H9OO C4H9O2 HF298 -67.3600KJOULE DATE thgen LSTS OLD OUTP MFIG LSQS ATM METH READIN JOULES ATM T 200.0000CP/R 11.5533H-H0RT 10.8142S/R 40.5599 T 298.1500CP/R 14.5122H-H0RT 11.5077S/R 45.6795 T 300.0000CP/R 14.5769H-H0RT 11.5265S/R 45.7694 T 400.0000CP/R 17.9773H-H0RT 12.7212S/R 50.4367 T 500.0000CP/R 20.8915H-H0RT 14.0726S/R 54.7711 : T 4600.0000CP/R 40.2119H-H0RT 34.0938S/R 128.7897 T 5000.0000CP/R 40.3301H-H0RT 34.5882S/R 132.1477 FINISH NAME C4H8OOHit :"LSTS OLD" specifies 'old' 7-coefficients type of temperature exponents. Delete this line if you need new 9-coefficients type of thermodata. Execute
pac99m
by typing,
c:\KUCRS\work\sample> pac99m samp_thg
The thermodynamic data formed in samp_thg.c97 should be reformatted.
Type as below,
c:\KUCRS\work\sample> c97to7m < samp_thg.c97 > samp_thg.dat
The reformatted file (samp_thg.dat) will look like:
THERMO 200.000 1000.000 5000.000 iC4H9OO thgen C 4H 9O 2 G 200.00 5000.00 1000.00 1 1.01467873E+01 3.05538270E-02-1.24407750E-05 2.30628955E-09-1.59891993E-13 2 -1.32467955E+04-2.26594992E+01 7.47214966E+00 6.10466106E-03 9.24718413E-05 3 -1.29154051E-07 5.35116356E-11-1.11876674E+04-1.78866742E+00 4 C4H8OOHit thgen C 4H 9O 2 G 200.00 5000.00 1000.00 1 1.03491111E+01 3.03505002E-02-1.24974449E-05 2.33498675E-09-1.62788316E-13 2 -9.12155685E+03-2.18765280E+01 1.18358510E+01-1.49152863E-02 1.28251416E-04 3 -1.54673866E-07 5.98762503E-11-7.64728496E+03-1.99286829E+01 4 C4H8OOHii thgen C 4H 9O 2 G 200.00 5000.00 1000.00 1 1.22743731E+01 2.84317160E-02-1.17144065E-05 2.18973048E-09-1.52718166E-13 2 -7.49654463E+03-3.30242364E+01 8.22486738E+00 3.40269298E-03 1.04442186E-04 3 -1.44956105E-07 5.99150535E-11-4.87848708E+03-4.06884648E+00 4 END
4. Generating transport data from additivity group data
The program
trangen
generates transport data from
additivity group data.
Type as follows,
c:\KUCRS\work\sample> trangen samp_thg.inp --no_append
and then a file samp_trn.dat containing the following will be generated.
! ! generated by KUCRS rev. 2021.08.23a (c) 2002-2021 by A. Miyoshi ! on Aug 25, 2021. ! ! Transport data generated by trangen (Aug 25, 2021) iC4H9OO 2 453.6 5.358 0.0 0.0 1.0 C4H8OOHit 2 453.6 5.358 0.0 0.0 1.0 C4H8OOHii 2 453.6 5.358 0.0 0.0 1.0
5. Generating the reaction mechanism in Chemkin format
The
For the execution of the chemgen
processes a reaction list in macro
representation
and generates a reaction mechanism in Chemkin format.
The macro's should be defined in KUCRS\libdata\rxn_macr.dat
.
Below is a part of macro definitions in the
KUCRS\libdata\rxn_macr.dat
.
Isom/RO2/5pt 6.95E+11 0. 27150. Isom/RO2/6pp 3.07E+11 0. 22960.The first line above defines a macro named
"Isom/RO2/5pt"
,
which means the intramolecular tertiary hydrogen abstraction reaction
of a primary RO2 radical via a five-membered ring
transition state, with the parameters for the modified Arrhenius expression,
A = 6.95E+11, n = 0., and Ea = 27150.
The reaction list in macro representation written in
KUCRS\work\sample\samp_chg.inp is shown below.
iC4H9OO = C4H8OOHit $ Isom/RO2/5pt 0 1 Y iC4H9OO = C4H8OOHii $ Isom/RO2/6pp 0 2 YOne reaction is written in one line. The part until
"$"
is a reaction equation and list
reactants to the left of "="
and products to the right.
In the right to "$"
, write a macro name,
a shift value of the activation energy, a multiplication of an preexponential
factor, and a flag to indicate whether the reverse reaction is taken into
account or not.
For the second reaction in the above example,
two times of the rate constant defined by
"Isom/RO2/6pp"
(for a single methyl group)
is assigned since i-butylperoxy has two equivalent methyl groups.
To process this input by the chemgen
,
Type as follows.
c:\KUCRS\work\sample> chemgen samp_chg.inp samp_thg.dat --no_append
c:\KUCRS\work\sample> mol2smiles samp_mol.dat samp.smiles -l
c:\KUCRS\work\sample> bsmiles samp_thm.dat samp_sp_.csv samp_the.dat
c:\KUCRS\work\sample> copy /b samp_spc.inp + samp_the.dat + samp_rxn.inp samp_chm.inp
The file samp_chm.inp contains the full reaction mechanism
needed for Chemkin as shown below. (The other files are the temporary files
during the generation of this file, and may be deleted.)
c:\KUCRS\work\sample> mol2smiles samp_mol.dat samp.smiles -l
c:\KUCRS\work\sample> bsmiles samp_thm.dat samp_sp_.csv samp_the.dat
c:\KUCRS\work\sample> copy /b samp_spc.inp + samp_the.dat + samp_rxn.inp samp_chm.inp
! ! generated by KUCRS rev. 2021.08.23a (c) 2002-2021 by A. Miyoshi ! on Aug 25, 2021. ! elements H HE C N O AR end species iC4H9OO C4H8OOHit C4H8OOHii end thermo all 300.000 1000.000 5000.000 ! ! [_ SMILES="[O]OCC(C)C" _] iC4H9OO thgen C 4H 9O 2 G 200.00 5000.00 1000.00 1 1.01467873E+01 3.05538270E-02-1.24407750E-05 2.30628955E-09-1.59891993E-13 2 -1.32467955E+04-2.26594992E+01 7.47214966E+00 6.10466106E-03 9.24718413E-05 3 -1.29154051E-07 5.35116356E-11-1.11876674E+04-1.78866742E+00 4 ! ! [_ SMILES="OOC[C](C)C" _] C4H8OOHit thgen C 4H 9O 2 G 200.00 5000.00 1000.00 1 1.03491111E+01 3.03505002E-02-1.24974449E-05 2.33498675E-09-1.62788316E-13 2 -9.12155685E+03-2.18765280E+01 1.18358510E+01-1.49152863E-02 1.28251416E-04 3 -1.54673866E-07 5.98762503E-11-7.64728496E+03-1.99286829E+01 4 ! ! [_ SMILES="OOCC(C)[CH2]" _] C4H8OOHii thgen C 4H 9O 2 G 200.00 5000.00 1000.00 1 1.22743731E+01 2.84317160E-02-1.17144065E-05 2.18973048E-09-1.52718166E-13 2 -7.49654463E+03-3.30242364E+01 8.22486738E+00 3.40269298E-03 1.04442186E-04 3 -1.44956105E-07 5.99150535E-11-4.87848708E+03-4.06884648E+00 4 end reactions cal/mole moles iC4H9OO=C4H8OOHit 6.950e+11 0.000 27150.0 rev / 3.884e+10 0.123 18626.1 / iC4H9OO=C4H8OOHii 6.140e+11 0.000 22960.0 rev / 1.094e+12 -0.375 10050.0 / end
chemgen
, one should prepare
a table of thermodynamic data,
as well as the macro representation input (samp_chg.inp
in the example above).
The samp_thg.dat generated by the preceeding processes are used
in this example.
The thermodynamic data are required to calculate the rate parameters for
the reverse reactions.