pre-processing

dos2unix chem.inp
dos2unix thermo.dat
dos2unix trans.dat
sed -i '/^$/d' chem.inp # remove blank lines
sed -i '/^$/d' thermo.dat # remove blank lines
sed -i '/^$/d' trans.dat # remove blank lines
sed -i 's/[a-z]/\u&/g' chem.inp #Captical
sed -i 's/[a-z]/\u&/g' thermo.dat #Captical
sed -i 's/[a-z]/\u&/g' trans.dat #Captical
echo "" >> chem.inp # add a blank line at the end of chem.inp, to make FlameMaster happy
sed -i 1,2d thermo.dat # delete the first 2 lines, then we add two lines as follows
sed -i '1i \ \ \ 200.000  1000.000  5000.000' thermo.dat # add a line
sed -i '1i THERMO ALL' thermo.dat # add a line
sed -i 's/./ /79' thermo.dat # let $79 column be a space
sed -r -i "s/CH2\(S\)/CH2-S /g" chem.inp # CH2(S) --> CH2-S
sed -r -i "s/CH2\(S\)/CH2-S /g" thermo.dat # CH2(S) --> CH2-S
sed -r -i "s/CH2\(S\)/CH2-S /g" trans.dat # CH2(S) --> CH2-S
sed -r -i "s/CH2\*/CH2-/g" chem.inp # CH2* --> CH2-
sed -r -i "s/CH2\*/CH2-/g" thermo.dat # CH2* --> CH2-
sed -r -i "s/CH2\*/CH2-/g" trans.dat # CH2* --> CH2-
sed -i "s/NC7H16/C7H16 /g" chem.inp # NC7H16 --> C7H16
sed -i "s/NC7H16/C7H16 /g" thermo.dat # NC7H16 --> C7H16
sed -i "s/NC7H16/C7H16 /g" trans.dat # NC7H16 --> C7H16
sed -i "s/NC12H26/C12H26 /g" chem.inp # NC12H26 --> C12H26
sed -i "s/NC12H26/C12H26 /g" thermo.dat # NC12H26 --> C12H26
sed -i "s/NC12H26/C12H26 /g" trans.dat # NC12H26 --> C12H26

OpenFOAM

In chem.inp, put the dominated species (N2 for most cases) to the first one in the species list. This is an imperfect solution for a potential bug in OpenFOAM. In OpenFOAM, the Tcommon of mixture is always the Tcommon of the first species.

chemkinToFoam chem.inp thermo.dat ../transportProperties $(basename "$PWD").OFchem $(basename "$PWD").OFthermo

In thermophysicalProperties:

chemistryReader foamChemistryReader;
foamChemistryFile "***.OFchem";
foamChemistryThermoFile "***.OFthermo";

FlameMaster-1

ScanMan -i chem.inp -t thermo.dat -m trans.dat -f chemkin -o $FM_DATA/$(basename "$PWD").pre
rm chem.inp.h chem.inp.chmech chem.inp.chthermo chem.inp.chtrans

FlameMaster-2

$FM_BIN/ckintrp3seiser

thermo.dat
chem.inp
a.i
linkfile

$FM_PATH/Repository/examples/ScanMan/deprecated/Convert_Mechanisms/mechi2tex.perl a.i 1 2
$FM_PATH/Repository/examples/ScanMan/deprecated/Convert_Mechanisms/modmech.perl -t thermo.dat -r trans.dat -o chem.mech a.mech
CreateBinFile -i newthermofile -o thermo.bin
ScanMan -i chem.mech -t thermo.bin -o $FM_DATA/$(basename "$PWD").pre > chem.out

rm a.mech a.i a.tex thermo.bin linkfile intmechfile newthermofile chem.out chem.mech chem.h  BroadeningFactors.cp BroadeningFactors.h speciestranslated

PDRs

run as FlameMaster-2, then we got: chem.chmech chem.chthermo chem.chtrans

$FM_BIN/ckintrp3seiser

chem.chthermo
chem.chmech
a.i
linkfile

$FM_PATH/Repository/examples/ScanMan/deprecated/Convert_Mechanisms/mechi2tex.perl a.i 1 2

rm a.i a.tex linkfile

Cantera

ck2cti --input=chem.inp --thermo=thermo.dat --transport=trans.dat --output=$(basename "$PWD").cti