chemical reaction - decompostition

May 23, 2001, 00:57

<LI>We tried to simulate the pyrolysis reactor.</LI>
In generally, a chemical reaction is the composition of chemical species with heat absorption or emission. But to pyrolyse is that a chemical species is decomposed into the several chemical species in heating chamber or hot reactor
we try to decompose TCE(trichloroethane) into DCE(dicholoroethane) , chlorine and so on?Can the CFX simulate decompostions?

<LI>How many species is that CFX can treat? </LI>
Our reaction mechanism is blow
CHCL2CH2CL ® CH2CLCHCL + CL
CH2CLCHCL + CH2CLCHCL ® CHCL2CH2CL + C2H3CL
CH2CL + CHCL2 ® CHCL2CH2CL
CH2CL + CH2CL ® C2H3CL + HCL
CHCL2CH2CL CL ® C2H2CL3 + HCL
CHCL2CH2CL ® CCL2CH2 + HCL
CHCL2CH2CL ® trans-CHCLCHCL + HCL
CHCL2CH2CL ® cis- CHCLCHCL HCL
CH2CLCHCL + CL ® trans-CHCLCHCL + HCL
……? and ohters?/P> reaction mechanisim have 18 chemical species and 18 chemical reaction scheme.
But when we input all species and sheme the CFX solver stop. So we now treat only 14 species

<LI>Our results have the problem.</LI>

We injected only TCE into INLET patch. Because our object is the decompostion of TCE.
At results, TCE is decomposed into being right. Maybe?But other species(decomposed species) is zero(mass fraction or mole fraction)
*.fc file & results picture are below. Is that any mistake?

>>CFX4
 >>OPTIONS
 TWO DIMENSIONS
 BODY FITTED GRID
 LAMINAR FLOW
 COMPRESSIBLE FLOW
 HEAT TRANSFER
 CHEMICAL SPECIES EQUATIONS 14
 END

>>VARIABLE NAMES
 SPECIES1 'CHCL2CH2CL'
 SPECIES2 'CH2CLCHCL'
 SPECIES3 'CL'
 SPECIES4 'C2H3CL'
 SPECIES5 'CH2CL'
 SPECIES6 'CHCL2'
 SPECIES7 'HCL'
 SPECIES8 'C2H2CL3'
 SPECIES9 'CCL2CH2'
 SPECIES10 'ACHCLCHCL'
 SPECIES11 'BCHCLCHCL'
 SPECIES12 'CHCLCCL'
 SPECIES13 'C2HCL3'
 SPECIES14 'H2'
 /*SPECIES15 'C2CL'
 SPECIES16 'C2HCL'
 SPECIES17 'CHCL2CHCL'
 SPECIES18 'CL2'*/
 END
 >>UNITS
 >>CHEMICAL SPECIES
 mass fractions
 /* molar concentrations*/
 END
>>MODEL DATA
 >>TITLE
 PROBLEM TITLE 'TCE pyrolysis'
 END
 >>CHEMISTRY
 >>CHEMICAL SPECIES PROPERTIES
 >>REFERENCE STATES
 >>ENTHALPY REFERENCE TEMPERATURE
 ALL SPECIES 300.0
 END
 >>HEAT CAPACITY REFERENCE TEMPERATURE
 ALL SPECIES 300.0
 END
 >>DIFFUSIVITIES
 all species 1.0e-6
 END
 >>MOLECULAR WEIGHTS
 CHCL2CH2CL 133.35
 CH2CLCHCL 97.9
 CL 35.45
 C2H3CL 62.45
 CH2CL 49.45
 CHCL2 83.9
 HCL 36.45
 C2H2CL3 132.45
 CCL2CH2 96.9
 ACHCLCHCL 96.9
 BCHCLCHCL 96.9
 CHCLCCL 95.9
 C2HCL3 131.35
 H2 1.0
 /*C2CL 59.45
 C2HCL 60.45
 CHCL2CHCL 133.35
 CL2 70.9*/
 END
 /*>>SPECIFIC HEATS*/
 >>MOLAR HEAT CAPACITIES
 CHCL2CH2CL 0.73270945E+05
 CH2CLCHCL 0.73270945E+05
 CL 0.21889563E+05
 C2H3CL 0.53922934E+05
 CH2CL 0.38970469E+05
 CHCL2 0.49104914E+05
 HCL 0.29101443E+05
 C2H2CL3 0.87564859E+05
 CCL2CH2 0.68998227E+05
 ACHCLCHCL 0.12615065E+06
 BCHCLCHCL 0.12615065E+06
 CHCLCCL 0.63885945E+05
 C2HCL3 0.80612578E+05
 H2 0.20786000E+05
 /*C2CL 0.65521715E+05
 C2HCL 0.54626035E+05
 CHCL2CHCL 0.87564859E+05
 CL2 0.33987391E+05*/
 END
/* >>SPECIFIC ENTHALPIES OF FORMATION*/
 >>MOLAR ENTHALPIES OF FORMATION
 CHCL2CH2CL 0.44382268E+08
 CH2CLCHCL 0.44382268E+08
 CL 0.12075835E+09
 C2H3CL 0.13078552E+08
 CH2CL 0.11046512E+09
 CHCL2 0.82553680E+08
 HCL -0.92655680E+08
 C2H2CL3 0.31137430E+08
 CCL2CH2 -0.68926380E+07
 ACHCLCHCL -0.14465394E+08
 BCHCLCHCL -0.14465394E+08
 CHCLCCL 0.22640112E+09
 C2HCL3 -0.23629526E+08
 H2 0.21825301E+09
 /*C2CL 0.12471601E+08
 C2HCL 0.22688336E+09
 CHCL2CHCL 0.31137430E+08
 CL2 0.16953062E+08 */
 END
 /* >>MOLAR ENTROPIES AT REFERENCE STATE*/
 /* >>SPECIFIC ENTROPIES AT REFERENCE STATE*/
 /* CHCL2CH2CL
 CH2CLCHCL
 CL
 C2H3CL
 CH2CL
 CHCL2
 HCL
 C2H2CL3
 CCL2CH2
 ACHCLCHCL
 BCHCLCHCL
 CHCLCCL
 C2HCL3
 H
 C2CL
 C2HCL
 CHCL2CHCL
 CL2
 END*/
 >>CHEMICAL REACTION SCHEME
 >>LIMITS
 MAXIMUM NUMBER OF REACTIONS 30
 END

 >>REACTION
 >>REACTION NAME
 NAME 'REACTION1'
 END
 >>REACTANTS
 CHCL2CH2CL
 END
 >>PRODUCTS
 CH2CLCHCL
 CL
 END
 >>FORWARD RATE
 PREEXPONENTIAL FACTOR 1.05E16
 TEMPERATURE EXPONENT 0.0
 ACTIVATION ENERGY 244.860E+3
 END
 >>REACTION
 >>REACTION NAME
 NAME 'REACTION2'
 END
 >>REACTANTS
 CH2CLCHCL
 CH2CLCHCL
 END
 >>PRODUCTS
 CHCL2CH2CL
 C2H3CL
 END
 >>FORWARD RATE
 PREEXPONENTIAL FACTOR 1.40E12
 TEMPERATURE EXPONENT 0.0
 ACTIVATION ENERGY 0.0
 END
 >>REACTION
 >>REACTION NAME
 NAME 'REACTION3'
 END
 >>REACTANTS
 CH2CL
 CHCL2
 END
 >>PRODUCTS
 CHCL2CH2CL
 END
 >>FORWARD RATE
 PREEXPONENTIAL FACTOR 8.97E+10
 TEMPERATURE EXPONENT 0.0
 ACTIVATION ENERGY 16.8E+3
 END
 >>REACTION
 >>REACTION NAME
 NAME 'REACTION4'
 END
 >>REACTANTS
 CH2CL
 CH2CL
 END
 >>PRODUCTS
 C2H3CL
 HCL
 END
 >>FORWARD RATE
 PREEXPONENTIAL FACTOR 2.14E+12
 TEMPERATURE EXPONENT 0.0
 ACTIVATION ENERGY 10.5E+3
 END
 >>REACTION
 >>REACTION NAME
 NAME 'REACTION5'
 END
 >>REACTANTS
 CHCL2CH2CL
 CL
 END
 >>PRODUCTS
 C2H2CL3
 HCL
 END
 >>FORWARD RATE
 PREEXPONENTIAL FACTOR 2.51E+12
 TEMPERATURE EXPONENT 0.0
 ACTIVATION ENERGY 15.12E+3
 END
 >>REACTION
 >>REACTION NAME
 NAME 'REACTION6'
 END
 >>REACTANTS
 CHCL2CH2CL
 END
 >>PRODUCTS
 CCL2CH2
 HCL
 END
 >>FORWARD RATE
 PREEXPONENTIAL FACTOR 6.31E+13
 TEMPERATURE EXPONENT 0.0
 ACTIVATION ENERGY 246.54E+3
 END
 >>REACTION
 >>REACTION NAME
 NAME 'REACTION7'
 END
 >>REACTANTS
 CHCL2CH2CL
 END
 >>PRODUCTS
 ACHCLCHCL
 HCL
 END
 >>FORWARD RATE
 PREEXPONENTIAL FACTOR 2.0E+14
 TEMPERATURE EXPONENT 0.0
 ACTIVATION ENERGY 247.8E+3
 END
 >>REACTION
 >>REACTION NAME
 NAME 'REACTION8'
 END
 >>REACTANTS
 CHCL2CH2CL
 END
 >>PRODUCTS
 BCHCLCHCL
 HCL
 END
 >>FORWARD RATE
 PREEXPONENTIAL FACTOR 2.0E+14
 TEMPERATURE EXPONENT 0.0
 ACTIVATION ENERGY 247.8E+3
 END
 >>REACTION
 >>REACTION NAME
 NAME 'REACTION9'
 END
 >>REACTANTS
 CH2CLCHCL
 CL
 END
 >>PRODUCTS
 ACHCLCHCL
 HCL
 END
 >>FORWARD RATE
 PREEXPONENTIAL FACTOR 1.00E+8
 TEMPERATURE EXPONENT 2.0
 ACTIVATION ENERGY 0.0
 END
 >>REACTION
 >>REACTION NAME
 NAME 'REACTION10'
 END
 >>REACTANTS
 CH2CLCHCL
 CL
 END
 >>PRODUCTS
 ACHCLCHCL
 HCL
 END
 >>FORWARD RATE
 PREEXPONENTIAL FACTOR 1.00E+8
 TEMPERATURE EXPONENT 2.0
 ACTIVATION ENERGY 0.0
 END
 >>REACTION
 >>REACTION NAME
 NAME 'REACTION11'
 END
 >>REACTANTS
 CL
 CHCLCCL
 END
 >>PRODUCTS
 C2HCL3
 END
 >>FORWARD RATE
 PREEXPONENTIAL FACTOR 1.0E+13
 TEMPERATURE EXPONENT 0.0
 ACTIVATION ENERGY 0.0
 END
 >>REACTION
 >>REACTION NAME
 NAME 'REACTION12'
 END
 >>REACTANTS
 CH2CLCHCL
 H2
 END
 >>PRODUCTS
 C2H3CL
 HCL
 END
 >>FORWARD RATE
 PREEXPONENTIAL FACTOR 1.11E+13
 TEMPERATURE EXPONENT 0.0
 ACTIVATION ENERGY 7.14E+3
 END
 /*>>REACTION
 >>REACTION NAME
 NAME 'REACTION13'
 END
 >>REACTANTS
 C2CL
 CHCL2CH2CL
 END
 >>PRODUCTS
 C2HCL
 CHCL2CHCL
 END
 >>FORWARD RATE
 PREEXPONENTIAL FACTOR 1.0E+13
 TEMPERATURE EXPONENT 0.0
 ACTIVATION ENERGY 12.6E+3
 END
 >>REACTION
 >>REACTION NAME
 NAME 'REACTION14'
 END
 >>REACTANTS
 CL 1.0
 CHCL2CH2CL
 END
 >>PRODUCTS
 HCL 1.0
 BCHCLCHCL
 CL 1.0
 END
 >>FORWARD RATE
 PREEXPONENTIAL FACTOR 2.0E+10
 TEMPERATURE EXPONENT 0.0
 ACTIVATION ENERGY 13.02E+3
 END
 >>REACTION
 >>REACTION NAME
 NAME 'REACTION15'
 END
 >>REACTANTS
 CH2CLCHCL
 CL2
 END
 >>PRODUCTS
 CHCL2CH2CL
 CL
 END
 >>FORWARD RATE
 PREEXPONENTIAL FACTOR 1.0E+13
 TEMPERATURE EXPONENT 0.0
 ACTIVATION ENERGY 0.0
 END
 >>REACTION
 >>REACTION NAME
 NAME 'REACTION16'
 END
 >>REACTANTS
 CCL2CH2
 END
 >>PRODUCTS
 C2HCL
 HCL
 END
 >>FORWARD RATE
 PREEXPONENTIAL FACTOR 1.05E+14
 TEMPERATURE EXPONENT 0.0
 ACTIVATION ENERGY 332.22E+3
 END
 >>REACTION
 >>REACTION NAME
 NAME 'REACTION17'
 END
 >>REACTANTS
 CHCLCCL
 END
 >>PRODUCTS
 C2HCL
 CL
 END
 >>FORWARD RATE
 PREEXPONENTIAL FACTOR 3.82E+28
 TEMPERATURE EXPONENT -5.0
 ACTIVATION ENERGY 157.252E+3
 END
 >>REACTION
 >>REACTION NAME
 NAME 'REACTION18'
 END
 >>REACTANTS
 CHCL2CH2CL
 CL
 END
 >>PRODUCTS
 CHCL2CHCL
 HCL
 END
 >>FORWARD RATE
 PREEXPONENTIAL FACTOR 2.51E+12
 TEMPERATURE EXPONENT 0.0
 ACTIVATION ENERGY 15.12E+3
 END*/

 >>PHYSICAL PROPERTIES
 >>COMPRESSIBILITY PARAMETERS
 FULLY COMPRESSIBLE
 FLUID MOLECULAR WEIGHT 28.0
 END
 >>FLUID PARAMETERS
 VISCOSITY 1.846E-5
 >>HEAT TRANSFER PARAMETERS
 FLUID SPECIFIC HEAT 1040.0
 THERMAL CONDUCTIVITY 0.026
 END

>>SOLVER DATA
 >>PROGRAM CONTROL
 MAXIMUM NUMBER OF ITERATIONS 500
 MASS SOURCE TOLERANCE 1.0000E-10
 END
>>MODEL BOUNDARY CONDITIONS
 >>INLET BOUNDARIES
 PATCH NAME 'INLET'
 U VELOCITY 0.003
 TEMPERATURE 300.0
 CHCL2CH2CL 0.01
 CH2CLCHCL 0.0
 CL 0.0
 C2H3CL 0.0
 CH2CL 0.0
 CHCL2 0.0
 HCL 0.0
 C2H2CL3 0.0
 CCL2CH2 0.0
 ACHCLCHCL 0.0
 BCHCLCHCL 0.0
 CHCLCCL 0.0
 C2HCL3 0.0
 H2 0.0
 /*C2CL 0.0
 C2HCL 0.0
 CHCL2CHCL 0.0
 CL2 0.0*/
 END
 >>PRESSURE BOUNDARIES
 PATCH NAME 'press'
 PRESSURE 0.0
 END
 >>WALL BOUNDARIES
 PATCH NAME 'WALL1'
 TEMPERATURE 400.0
 END
>>STOP

see below?/P> TCE decrease, that may be right so others species should increase. But at below picture, others species is zero. That is too odd. What is the my mistake?

*
*
*
*
*
*
*
*
*
[img]Image1.gif[/img]
3)INFOCHEM
we purchased the INFOCHEM database at AEA KOREA. We received the license key but species list or guide about INFOCHEM. Moreover we can not meet any technical support about that.
How we get species name list , supplied data range and so forth.. ?
</BODY> </HTML>

May 23, 2001, 01:07

<LI>We tried to simulate the pyrolysis reactor.</LI>
In generally, a chemical reaction is the composition of chemical species with heat absorption or emission. But to pyrolyse is that a chemical species is decomposed into the several chemical species in heating chamber or hot reactor
we try to decompose TCE(trichloroethane) into DCE(dicholoroethane) , chlorine and so on?Can the CFX simulate decompostions?

<LI>How many species is that CFX can treat? </LI>
Our reaction mechanism is blow
CHCL2CH2CL ® CH2CLCHCL + CL
CH2CLCHCL + CH2CLCHCL ® CHCL2CH2CL + C2H3CL
CH2CL + CHCL2 ® CHCL2CH2CL
CH2CL + CH2CL ® C2H3CL + HCL
CHCL2CH2CL CL ® C2H2CL3 + HCL
CHCL2CH2CL ® CCL2CH2 + HCL
CHCL2CH2CL ® trans-CHCLCHCL + HCL
CHCL2CH2CL ® cis- CHCLCHCL HCL
CH2CLCHCL + CL ® trans-CHCLCHCL + HCL
……? and ohters?/P> reaction mechanisim have 18 chemical species and 18 chemical reaction scheme.
But when we input all species and sheme the CFX solver stop. So we now treat only 14 species

<LI>Our results have the problem.</LI>

We injected only TCE into INLET patch. Because our object is the decompostion of TCE.
At results, TCE is decomposed into being right. Maybe?But other species(decomposed species) is zero(mass fraction or mole fraction)
*.fc file & results picture are below. Is that any mistake?

>>CFX4
 >>OPTIONS
 TWO DIMENSIONS
 BODY FITTED GRID
 LAMINAR FLOW
 COMPRESSIBLE FLOW
 HEAT TRANSFER
 CHEMICAL SPECIES EQUATIONS 14
 END

>>VARIABLE NAMES
 SPECIES1 'CHCL2CH2CL'
 SPECIES2 'CH2CLCHCL'
 SPECIES3 'CL'
 SPECIES4 'C2H3CL'
 SPECIES5 'CH2CL'
 SPECIES6 'CHCL2'
 SPECIES7 'HCL'
 SPECIES8 'C2H2CL3'
 SPECIES9 'CCL2CH2'
 SPECIES10 'ACHCLCHCL'
 SPECIES11 'BCHCLCHCL'
 SPECIES12 'CHCLCCL'
 SPECIES13 'C2HCL3'
 SPECIES14 'H2'
 /*SPECIES15 'C2CL'
 SPECIES16 'C2HCL'
 SPECIES17 'CHCL2CHCL'
 SPECIES18 'CL2'*/
 END
 >>UNITS
 >>CHEMICAL SPECIES
 mass fractions
 /* molar concentrations*/
 END
>>MODEL DATA
 >>TITLE
 PROBLEM TITLE 'TCE pyrolysis'
 END
 >>CHEMISTRY
 >>CHEMICAL SPECIES PROPERTIES
 >>REFERENCE STATES
 >>ENTHALPY REFERENCE TEMPERATURE
 ALL SPECIES 300.0
 END
 >>HEAT CAPACITY REFERENCE TEMPERATURE
 ALL SPECIES 300.0
 END
 >>DIFFUSIVITIES
 all species 1.0e-6
 END
 >>MOLECULAR WEIGHTS
 CHCL2CH2CL 133.35
 CH2CLCHCL 97.9
 CL 35.45
 C2H3CL 62.45
 CH2CL 49.45
 CHCL2 83.9
 HCL 36.45
 C2H2CL3 132.45
 CCL2CH2 96.9
 ACHCLCHCL 96.9
 BCHCLCHCL 96.9
 CHCLCCL 95.9
 C2HCL3 131.35
 H2 1.0
 /*C2CL 59.45
 C2HCL 60.45
 CHCL2CHCL 133.35
 CL2 70.9*/
 END
 /*>>SPECIFIC HEATS*/
 >>MOLAR HEAT CAPACITIES
 CHCL2CH2CL 0.73270945E+05
 CH2CLCHCL 0.73270945E+05
 CL 0.21889563E+05
 C2H3CL 0.53922934E+05
 CH2CL 0.38970469E+05
 CHCL2 0.49104914E+05
 HCL 0.29101443E+05
 C2H2CL3 0.87564859E+05
 CCL2CH2 0.68998227E+05
 ACHCLCHCL 0.12615065E+06
 BCHCLCHCL 0.12615065E+06
 CHCLCCL 0.63885945E+05
 C2HCL3 0.80612578E+05
 H2 0.20786000E+05
 /*C2CL 0.65521715E+05
 C2HCL 0.54626035E+05
 CHCL2CHCL 0.87564859E+05
 CL2 0.33987391E+05*/
 END
/* >>SPECIFIC ENTHALPIES OF FORMATION*/
 >>MOLAR ENTHALPIES OF FORMATION
 CHCL2CH2CL 0.44382268E+08
 CH2CLCHCL 0.44382268E+08
 CL 0.12075835E+09
 C2H3CL 0.13078552E+08
 CH2CL 0.11046512E+09
 CHCL2 0.82553680E+08
 HCL -0.92655680E+08
 C2H2CL3 0.31137430E+08
 CCL2CH2 -0.68926380E+07
 ACHCLCHCL -0.14465394E+08
 BCHCLCHCL -0.14465394E+08
 CHCLCCL 0.22640112E+09
 C2HCL3 -0.23629526E+08
 H2 0.21825301E+09
 /*C2CL 0.12471601E+08
 C2HCL 0.22688336E+09
 CHCL2CHCL 0.31137430E+08
 CL2 0.16953062E+08 */
 END
 /* >>MOLAR ENTROPIES AT REFERENCE STATE*/
 /* >>SPECIFIC ENTROPIES AT REFERENCE STATE*/
 /* CHCL2CH2CL
 CH2CLCHCL
 CL
 C2H3CL
 CH2CL
 CHCL2
 HCL
 C2H2CL3
 CCL2CH2
 ACHCLCHCL
 BCHCLCHCL
 CHCLCCL
 C2HCL3
 H
 C2CL
 C2HCL
 CHCL2CHCL
 CL2
 END*/
 >>CHEMICAL REACTION SCHEME
 >>LIMITS
 MAXIMUM NUMBER OF REACTIONS 30
 END

 >>REACTION
 >>REACTION NAME
 NAME 'REACTION1'
 END
 >>REACTANTS
 CHCL2CH2CL
 END
 >>PRODUCTS
 CH2CLCHCL
 CL
 END
 >>FORWARD RATE
 PREEXPONENTIAL FACTOR 1.05E16
 TEMPERATURE EXPONENT 0.0
 ACTIVATION ENERGY 244.860E+3
 END
 >>REACTION
 >>REACTION NAME
 NAME 'REACTION2'
 END
 >>REACTANTS
 CH2CLCHCL
 CH2CLCHCL
 END
 >>PRODUCTS
 CHCL2CH2CL
 C2H3CL
 END
 >>FORWARD RATE
 PREEXPONENTIAL FACTOR 1.40E12
 TEMPERATURE EXPONENT 0.0
 ACTIVATION ENERGY 0.0
 END
 >>REACTION
 >>REACTION NAME
 NAME 'REACTION3'
 END
 >>REACTANTS
 CH2CL
 CHCL2
 END
 >>PRODUCTS
 CHCL2CH2CL
 END
 >>FORWARD RATE
 PREEXPONENTIAL FACTOR 8.97E+10
 TEMPERATURE EXPONENT 0.0
 ACTIVATION ENERGY 16.8E+3
 END
 >>REACTION
 >>REACTION NAME
 NAME 'REACTION4'
 END
 >>REACTANTS
 CH2CL
 CH2CL
 END
 >>PRODUCTS
 C2H3CL
 HCL
 END
 >>FORWARD RATE
 PREEXPONENTIAL FACTOR 2.14E+12
 TEMPERATURE EXPONENT 0.0
 ACTIVATION ENERGY 10.5E+3
 END
 >>REACTION
 >>REACTION NAME
 NAME 'REACTION5'
 END
 >>REACTANTS
 CHCL2CH2CL
 CL
 END
 >>PRODUCTS
 C2H2CL3
 HCL
 END
 >>FORWARD RATE
 PREEXPONENTIAL FACTOR 2.51E+12
 TEMPERATURE EXPONENT 0.0
 ACTIVATION ENERGY 15.12E+3
 END
 >>REACTION
 >>REACTION NAME
 NAME 'REACTION6'
 END
 >>REACTANTS
 CHCL2CH2CL
 END
 >>PRODUCTS
 CCL2CH2
 HCL
 END
 >>FORWARD RATE
 PREEXPONENTIAL FACTOR 6.31E+13
 TEMPERATURE EXPONENT 0.0
 ACTIVATION ENERGY 246.54E+3
 END
 >>REACTION
 >>REACTION NAME
 NAME 'REACTION7'
 END
 >>REACTANTS
 CHCL2CH2CL
 END
 >>PRODUCTS
 ACHCLCHCL
 HCL
 END
 >>FORWARD RATE
 PREEXPONENTIAL FACTOR 2.0E+14
 TEMPERATURE EXPONENT 0.0
 ACTIVATION ENERGY 247.8E+3
 END
 >>REACTION
 >>REACTION NAME
 NAME 'REACTION8'
 END
 >>REACTANTS
 CHCL2CH2CL
 END
 >>PRODUCTS
 BCHCLCHCL
 HCL
 END
 >>FORWARD RATE
 PREEXPONENTIAL FACTOR 2.0E+14
 TEMPERATURE EXPONENT 0.0
 ACTIVATION ENERGY 247.8E+3
 END
 >>REACTION
 >>REACTION NAME
 NAME 'REACTION9'
 END
 >>REACTANTS
 CH2CLCHCL
 CL
 END
 >>PRODUCTS
 ACHCLCHCL
 HCL
 END
 >>FORWARD RATE
 PREEXPONENTIAL FACTOR 1.00E+8
 TEMPERATURE EXPONENT 2.0
 ACTIVATION ENERGY 0.0
 END
 >>REACTION
 >>REACTION NAME
 NAME 'REACTION10'
 END
 >>REACTANTS
 CH2CLCHCL
 CL
 END
 >>PRODUCTS
 ACHCLCHCL
 HCL
 END
 >>FORWARD RATE
 PREEXPONENTIAL FACTOR 1.00E+8
 TEMPERATURE EXPONENT 2.0
 ACTIVATION ENERGY 0.0
 END
 >>REACTION
 >>REACTION NAME
 NAME 'REACTION11'
 END
 >>REACTANTS
 CL
 CHCLCCL
 END
 >>PRODUCTS
 C2HCL3
 END
 >>FORWARD RATE
 PREEXPONENTIAL FACTOR 1.0E+13
 TEMPERATURE EXPONENT 0.0
 ACTIVATION ENERGY 0.0
 END
 >>REACTION
 >>REACTION NAME
 NAME 'REACTION12'
 END
 >>REACTANTS
 CH2CLCHCL
 H2
 END
 >>PRODUCTS
 C2H3CL
 HCL
 END
 >>FORWARD RATE
 PREEXPONENTIAL FACTOR 1.11E+13
 TEMPERATURE EXPONENT 0.0
 ACTIVATION ENERGY 7.14E+3
 END
 /*>>REACTION
 >>REACTION NAME
 NAME 'REACTION13'
 END
 >>REACTANTS
 C2CL
 CHCL2CH2CL
 END
 >>PRODUCTS
 C2HCL
 CHCL2CHCL
 END
 >>FORWARD RATE
 PREEXPONENTIAL FACTOR 1.0E+13
 TEMPERATURE EXPONENT 0.0
 ACTIVATION ENERGY 12.6E+3
 END
 >>REACTION
 >>REACTION NAME
 NAME 'REACTION14'
 END
 >>REACTANTS
 CL 1.0
 CHCL2CH2CL
 END
 >>PRODUCTS
 HCL 1.0
 BCHCLCHCL
 CL 1.0
 END
 >>FORWARD RATE
 PREEXPONENTIAL FACTOR 2.0E+10
 TEMPERATURE EXPONENT 0.0
 ACTIVATION ENERGY 13.02E+3
 END
 >>REACTION
 >>REACTION NAME
 NAME 'REACTION15'
 END
 >>REACTANTS
 CH2CLCHCL
 CL2
 END
 >>PRODUCTS
 CHCL2CH2CL
 CL
 END
 >>FORWARD RATE
 PREEXPONENTIAL FACTOR 1.0E+13
 TEMPERATURE EXPONENT 0.0
 ACTIVATION ENERGY 0.0
 END
 >>REACTION
 >>REACTION NAME
 NAME 'REACTION16'
 END
 >>REACTANTS
 CCL2CH2
 END
 >>PRODUCTS
 C2HCL
 HCL
 END
 >>FORWARD RATE
 PREEXPONENTIAL FACTOR 1.05E+14
 TEMPERATURE EXPONENT 0.0
 ACTIVATION ENERGY 332.22E+3
 END
 >>REACTION
 >>REACTION NAME
 NAME 'REACTION17'
 END
 >>REACTANTS
 CHCLCCL
 END
 >>PRODUCTS
 C2HCL
 CL
 END
 >>FORWARD RATE
 PREEXPONENTIAL FACTOR 3.82E+28
 TEMPERATURE EXPONENT -5.0
 ACTIVATION ENERGY 157.252E+3
 END
 >>REACTION
 >>REACTION NAME
 NAME 'REACTION18'
 END
 >>REACTANTS
 CHCL2CH2CL
 CL
 END
 >>PRODUCTS
 CHCL2CHCL
 HCL
 END
 >>FORWARD RATE
 PREEXPONENTIAL FACTOR 2.51E+12
 TEMPERATURE EXPONENT 0.0
 ACTIVATION ENERGY 15.12E+3
 END*/

 >>PHYSICAL PROPERTIES
 >>COMPRESSIBILITY PARAMETERS
 FULLY COMPRESSIBLE
 FLUID MOLECULAR WEIGHT 28.0
 END
 >>FLUID PARAMETERS
 VISCOSITY 1.846E-5
 >>HEAT TRANSFER PARAMETERS
 FLUID SPECIFIC HEAT 1040.0
 THERMAL CONDUCTIVITY 0.026
 END

>>SOLVER DATA
 >>PROGRAM CONTROL
 MAXIMUM NUMBER OF ITERATIONS 500
 MASS SOURCE TOLERANCE 1.0000E-10
 END
>>MODEL BOUNDARY CONDITIONS
 >>INLET BOUNDARIES
 PATCH NAME 'INLET'
 U VELOCITY 0.003
 TEMPERATURE 300.0
 CHCL2CH2CL 0.01
 CH2CLCHCL 0.0
 CL 0.0
 C2H3CL 0.0
 CH2CL 0.0
 CHCL2 0.0
 HCL 0.0
 C2H2CL3 0.0
 CCL2CH2 0.0
 ACHCLCHCL 0.0
 BCHCLCHCL 0.0
 CHCLCCL 0.0
 C2HCL3 0.0
 H2 0.0
 /*C2CL 0.0
 C2HCL 0.0
 CHCL2CHCL 0.0
 CL2 0.0*/
 END
 >>PRESSURE BOUNDARIES
 PATCH NAME 'press'
 PRESSURE 0.0
 END
 >>WALL BOUNDARIES
 PATCH NAME 'WALL1'
 TEMPERATURE 400.0
 END
>>STOP

see below?/P> TCE decrease, that may be right so others species should increase. But at below picture, others species is zero. That is too odd. What is the my mistake?

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3)INFOCHEM
we purchased the INFOCHEM database at AEA KOREA. We received the license key but species list or guide about INFOCHEM. Moreover we can not meet any technical support about that.
How we get species name list , supplied data range and so forth.. ?
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May 23, 2001, 00:57	chemical reaction - decompostition	#1
La S. Hyuck Guest Posts: n/a	<HTML> <HEAD> <TITLE>1</TITLE> </HEAD> <BODY> <FONT SIZE=2><P ALIGN="JUSTIFY"><LI>We tried to simulate the pyrolysis reactor.</LI> <P ALIGN="JUSTIFY">In generally, a chemical reaction is the composition of chemical species with heat absorption or emission. But to pyrolyse is that a chemical species is decomposed into the several chemical species in heating chamber or hot reactor <P ALIGN="JUSTIFY">we try to decompose TCE(trichloroethane) into DCE(dicholoroethane) , chlorine and so on?Can the CFX simulate decompostions? <P ALIGN="JUSTIFY"> <P ALIGN="JUSTIFY"><LI>How many species is that CFX can treat? </LI> <P ALIGN="JUSTIFY">Our reaction mechanism is blow </FONT><FONT SIZE=1><P ALIGN="JUSTIFY">CHCL2CH2CL <FONT FACE="Symbol">®</FONT> CH2CLCHCL + CL <P ALIGN="JUSTIFY">CH2CLCHCL + CH2CLCHCL <FONT FACE="Symbol">®</FONT> CHCL2CH2CL + C2H3CL <P ALIGN="JUSTIFY">CH2CL + CHCL2 <FONT FACE="Symbol">®</FONT> CHCL2CH2CL <P ALIGN="JUSTIFY">CH2CL + CH2CL <FONT FACE="Symbol">®</FONT> C2H3CL + HCL <P ALIGN="JUSTIFY">CHCL2CH2CL CL <FONT FACE="Symbol">®</FONT> C2H2CL3 + HCL <P ALIGN="JUSTIFY">CHCL2CH2CL <FONT FACE="Symbol">®</FONT> CCL2CH2 + HCL <P ALIGN="JUSTIFY">CHCL2CH2CL <FONT FACE="Symbol">®</FONT> trans-CHCLCHCL + HCL <P ALIGN="JUSTIFY">CHCL2CH2CL <FONT FACE="Symbol">®</FONT> cis- CHCLCHCL HCL <P ALIGN="JUSTIFY">CH2CLCHCL + CL <FONT FACE="Symbol">®</FONT> trans-CHCLCHCL + HCL <P ALIGN="JUSTIFY">……? and ohters?/P> </FONT><FONT SIZE=2><P ALIGN="JUSTIFY">reaction mechanisim have 18 chemical species and 18 chemical reaction scheme. <P ALIGN="JUSTIFY">But when we input all species and sheme the CFX solver stop. So we now treat only 14 species </FONT><FONT FACE="êµ´ë¦¼" LANG="KO" SIZE=2><P ALIGN="JUSTIFY"> </FONT><FONT SIZE=2><P ALIGN="JUSTIFY"><LI>Our results have the problem.</LI> <P ALIGN="JUSTIFY">We injected only TCE into INLET patch. Because our object is the decompostion of TCE. <P ALIGN="JUSTIFY">At results, TCE is decomposed into being right. Maybe?But other species(decomposed species) is zero(mass fraction or mole fraction) <P ALIGN="JUSTIFY">.fc file & results picture are below. Is that any mistake? </FONT><FONT FACE="êµ´ë¦¼" LANG="KO" SIZE=1><P ALIGN="JUSTIFY"> </FONT><FONT SIZE=1><P ALIGN="JUSTIFY">>>CFX4 <P ALIGN="JUSTIFY"> >>OPTIONS <P ALIGN="JUSTIFY"> TWO DIMENSIONS <P ALIGN="JUSTIFY"> BODY FITTED GRID <P ALIGN="JUSTIFY"> LAMINAR FLOW <P ALIGN="JUSTIFY"> COMPRESSIBLE FLOW <P ALIGN="JUSTIFY"> HEAT TRANSFER <P ALIGN="JUSTIFY"> CHEMICAL SPECIES EQUATIONS 14 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> <P ALIGN="JUSTIFY">>>VARIABLE NAMES <P ALIGN="JUSTIFY"> SPECIES1 'CHCL2CH2CL' <P ALIGN="JUSTIFY"> SPECIES2 'CH2CLCHCL' <P ALIGN="JUSTIFY"> SPECIES3 'CL' <P ALIGN="JUSTIFY"> SPECIES4 'C2H3CL' <P ALIGN="JUSTIFY"> SPECIES5 'CH2CL' <P ALIGN="JUSTIFY"> SPECIES6 'CHCL2' <P ALIGN="JUSTIFY"> SPECIES7 'HCL' <P ALIGN="JUSTIFY"> SPECIES8 'C2H2CL3' <P ALIGN="JUSTIFY"> SPECIES9 'CCL2CH2' <P ALIGN="JUSTIFY"> SPECIES10 'ACHCLCHCL' <P ALIGN="JUSTIFY"> SPECIES11 'BCHCLCHCL' <P ALIGN="JUSTIFY"> SPECIES12 'CHCLCCL' <P ALIGN="JUSTIFY"> SPECIES13 'C2HCL3' <P ALIGN="JUSTIFY"> SPECIES14 'H2' <P ALIGN="JUSTIFY"> /SPECIES15 'C2CL' <P ALIGN="JUSTIFY"> SPECIES16 'C2HCL' <P ALIGN="JUSTIFY"> SPECIES17 'CHCL2CHCL' <P ALIGN="JUSTIFY"> SPECIES18 'CL2'/ <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>UNITS <P ALIGN="JUSTIFY"> >>CHEMICAL SPECIES <P ALIGN="JUSTIFY"> mass fractions <P ALIGN="JUSTIFY"> / molar concentrations/ <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY">>>MODEL DATA <P ALIGN="JUSTIFY"> >>TITLE <P ALIGN="JUSTIFY"> PROBLEM TITLE 'TCE pyrolysis' <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>CHEMISTRY <P ALIGN="JUSTIFY"> >>CHEMICAL SPECIES PROPERTIES <P ALIGN="JUSTIFY"> >>REFERENCE STATES <P ALIGN="JUSTIFY"> >>ENTHALPY REFERENCE TEMPERATURE <P ALIGN="JUSTIFY"> ALL SPECIES 300.0 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>HEAT CAPACITY REFERENCE TEMPERATURE <P ALIGN="JUSTIFY"> ALL SPECIES 300.0 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>DIFFUSIVITIES <P ALIGN="JUSTIFY"> all species 1.0e-6 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>MOLECULAR WEIGHTS <P ALIGN="JUSTIFY"> CHCL2CH2CL 133.35 <P ALIGN="JUSTIFY"> CH2CLCHCL 97.9 <P ALIGN="JUSTIFY"> CL 35.45 <P ALIGN="JUSTIFY"> C2H3CL 62.45 <P ALIGN="JUSTIFY"> CH2CL 49.45 <P ALIGN="JUSTIFY"> CHCL2 83.9 <P ALIGN="JUSTIFY"> HCL 36.45 <P ALIGN="JUSTIFY"> C2H2CL3 132.45 <P ALIGN="JUSTIFY"> CCL2CH2 96.9 <P ALIGN="JUSTIFY"> ACHCLCHCL 96.9 <P ALIGN="JUSTIFY"> BCHCLCHCL 96.9 <P ALIGN="JUSTIFY"> CHCLCCL 95.9 <P ALIGN="JUSTIFY"> C2HCL3 131.35 <P ALIGN="JUSTIFY"> H2 1.0 <P ALIGN="JUSTIFY"> /C2CL 59.45 <P ALIGN="JUSTIFY"> C2HCL 60.45 <P ALIGN="JUSTIFY"> CHCL2CHCL 133.35 <P ALIGN="JUSTIFY"> CL2 70.9/ <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> />>SPECIFIC HEATS/ <P ALIGN="JUSTIFY"> >>MOLAR HEAT CAPACITIES <P ALIGN="JUSTIFY"> CHCL2CH2CL 0.73270945E+05 <P ALIGN="JUSTIFY"> CH2CLCHCL 0.73270945E+05 <P ALIGN="JUSTIFY"> CL 0.21889563E+05 <P ALIGN="JUSTIFY"> C2H3CL 0.53922934E+05 <P ALIGN="JUSTIFY"> CH2CL 0.38970469E+05 <P ALIGN="JUSTIFY"> CHCL2 0.49104914E+05 <P ALIGN="JUSTIFY"> HCL 0.29101443E+05 <P ALIGN="JUSTIFY"> C2H2CL3 0.87564859E+05 <P ALIGN="JUSTIFY"> CCL2CH2 0.68998227E+05 <P ALIGN="JUSTIFY"> ACHCLCHCL 0.12615065E+06 <P ALIGN="JUSTIFY"> BCHCLCHCL 0.12615065E+06 <P ALIGN="JUSTIFY"> CHCLCCL 0.63885945E+05 <P ALIGN="JUSTIFY"> C2HCL3 0.80612578E+05 <P ALIGN="JUSTIFY"> H2 0.20786000E+05 <P ALIGN="JUSTIFY"> /C2CL 0.65521715E+05 <P ALIGN="JUSTIFY"> C2HCL 0.54626035E+05 <P ALIGN="JUSTIFY"> CHCL2CHCL 0.87564859E+05 <P ALIGN="JUSTIFY"> CL2 0.33987391E+05/ <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY">/ >>SPECIFIC ENTHALPIES OF FORMATION/ <P ALIGN="JUSTIFY"> >>MOLAR ENTHALPIES OF FORMATION <P ALIGN="JUSTIFY"> CHCL2CH2CL 0.44382268E+08 <P ALIGN="JUSTIFY"> CH2CLCHCL 0.44382268E+08 <P ALIGN="JUSTIFY"> CL 0.12075835E+09 <P ALIGN="JUSTIFY"> C2H3CL 0.13078552E+08 <P ALIGN="JUSTIFY"> CH2CL 0.11046512E+09 <P ALIGN="JUSTIFY"> CHCL2 0.82553680E+08 <P ALIGN="JUSTIFY"> HCL -0.92655680E+08 <P ALIGN="JUSTIFY"> C2H2CL3 0.31137430E+08 <P ALIGN="JUSTIFY"> CCL2CH2 -0.68926380E+07 <P ALIGN="JUSTIFY"> ACHCLCHCL -0.14465394E+08 <P ALIGN="JUSTIFY"> BCHCLCHCL -0.14465394E+08 <P ALIGN="JUSTIFY"> CHCLCCL 0.22640112E+09 <P ALIGN="JUSTIFY"> C2HCL3 -0.23629526E+08 <P ALIGN="JUSTIFY"> H2 0.21825301E+09 <P ALIGN="JUSTIFY"> /C2CL 0.12471601E+08 <P ALIGN="JUSTIFY"> C2HCL 0.22688336E+09 <P ALIGN="JUSTIFY"> CHCL2CHCL 0.31137430E+08 <P ALIGN="JUSTIFY"> CL2 0.16953062E+08 / <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> / >>MOLAR ENTROPIES AT REFERENCE STATE/ <P ALIGN="JUSTIFY"> / >>SPECIFIC ENTROPIES AT REFERENCE STATE/ <P ALIGN="JUSTIFY"> / CHCL2CH2CL <P ALIGN="JUSTIFY"> CH2CLCHCL <P ALIGN="JUSTIFY"> CL <P ALIGN="JUSTIFY"> C2H3CL <P ALIGN="JUSTIFY"> CH2CL <P ALIGN="JUSTIFY"> CHCL2 <P ALIGN="JUSTIFY"> HCL <P ALIGN="JUSTIFY"> C2H2CL3 <P ALIGN="JUSTIFY"> CCL2CH2 <P ALIGN="JUSTIFY"> ACHCLCHCL <P ALIGN="JUSTIFY"> BCHCLCHCL <P ALIGN="JUSTIFY"> CHCLCCL <P ALIGN="JUSTIFY"> C2HCL3 <P ALIGN="JUSTIFY"> H <P ALIGN="JUSTIFY"> C2CL <P ALIGN="JUSTIFY"> C2HCL <P ALIGN="JUSTIFY"> CHCL2CHCL <P ALIGN="JUSTIFY"> CL2 <P ALIGN="JUSTIFY"> END/ <P ALIGN="JUSTIFY"> >>CHEMICAL REACTION SCHEME <P ALIGN="JUSTIFY"> >>LIMITS <P ALIGN="JUSTIFY"> MAXIMUM NUMBER OF REACTIONS 30 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> <P ALIGN="JUSTIFY"> >>REACTION <P ALIGN="JUSTIFY"> >>REACTION NAME <P ALIGN="JUSTIFY"> NAME 'REACTION1' <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTANTS <P ALIGN="JUSTIFY"> CHCL2CH2CL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>PRODUCTS <P ALIGN="JUSTIFY"> CH2CLCHCL <P ALIGN="JUSTIFY"> CL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>FORWARD RATE <P ALIGN="JUSTIFY"> PREEXPONENTIAL FACTOR 1.05E16 <P ALIGN="JUSTIFY"> TEMPERATURE EXPONENT 0.0 <P ALIGN="JUSTIFY"> ACTIVATION ENERGY 244.860E+3 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTION <P ALIGN="JUSTIFY"> >>REACTION NAME <P ALIGN="JUSTIFY"> NAME 'REACTION2' <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTANTS <P ALIGN="JUSTIFY"> CH2CLCHCL <P ALIGN="JUSTIFY"> CH2CLCHCL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>PRODUCTS <P ALIGN="JUSTIFY"> CHCL2CH2CL <P ALIGN="JUSTIFY"> C2H3CL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>FORWARD RATE <P ALIGN="JUSTIFY"> PREEXPONENTIAL FACTOR 1.40E12 <P ALIGN="JUSTIFY"> TEMPERATURE EXPONENT 0.0 <P ALIGN="JUSTIFY"> ACTIVATION ENERGY 0.0 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTION <P ALIGN="JUSTIFY"> >>REACTION NAME <P ALIGN="JUSTIFY"> NAME 'REACTION3' <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTANTS <P ALIGN="JUSTIFY"> CH2CL <P ALIGN="JUSTIFY"> CHCL2 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>PRODUCTS <P ALIGN="JUSTIFY"> CHCL2CH2CL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>FORWARD RATE <P ALIGN="JUSTIFY"> PREEXPONENTIAL FACTOR 8.97E+10 <P ALIGN="JUSTIFY"> TEMPERATURE EXPONENT 0.0 <P ALIGN="JUSTIFY"> ACTIVATION ENERGY 16.8E+3 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTION <P ALIGN="JUSTIFY"> >>REACTION NAME <P ALIGN="JUSTIFY"> NAME 'REACTION4' <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTANTS <P ALIGN="JUSTIFY"> CH2CL <P ALIGN="JUSTIFY"> CH2CL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>PRODUCTS <P ALIGN="JUSTIFY"> C2H3CL <P ALIGN="JUSTIFY"> HCL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>FORWARD RATE <P ALIGN="JUSTIFY"> PREEXPONENTIAL FACTOR 2.14E+12 <P ALIGN="JUSTIFY"> TEMPERATURE EXPONENT 0.0 <P ALIGN="JUSTIFY"> ACTIVATION ENERGY 10.5E+3 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTION <P ALIGN="JUSTIFY"> >>REACTION NAME <P ALIGN="JUSTIFY"> NAME 'REACTION5' <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTANTS <P ALIGN="JUSTIFY"> CHCL2CH2CL <P ALIGN="JUSTIFY"> CL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>PRODUCTS <P ALIGN="JUSTIFY"> C2H2CL3 <P ALIGN="JUSTIFY"> HCL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>FORWARD RATE <P ALIGN="JUSTIFY"> PREEXPONENTIAL FACTOR 2.51E+12 <P ALIGN="JUSTIFY"> TEMPERATURE EXPONENT 0.0 <P ALIGN="JUSTIFY"> ACTIVATION ENERGY 15.12E+3 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTION <P ALIGN="JUSTIFY"> >>REACTION NAME <P ALIGN="JUSTIFY"> NAME 'REACTION6' <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTANTS <P ALIGN="JUSTIFY"> CHCL2CH2CL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>PRODUCTS <P ALIGN="JUSTIFY"> CCL2CH2 <P ALIGN="JUSTIFY"> HCL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>FORWARD RATE <P ALIGN="JUSTIFY"> PREEXPONENTIAL FACTOR 6.31E+13 <P ALIGN="JUSTIFY"> TEMPERATURE EXPONENT 0.0 <P ALIGN="JUSTIFY"> ACTIVATION ENERGY 246.54E+3 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTION <P ALIGN="JUSTIFY"> >>REACTION NAME <P ALIGN="JUSTIFY"> NAME 'REACTION7' <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTANTS <P ALIGN="JUSTIFY"> CHCL2CH2CL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>PRODUCTS <P ALIGN="JUSTIFY"> ACHCLCHCL <P ALIGN="JUSTIFY"> HCL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>FORWARD RATE <P ALIGN="JUSTIFY"> PREEXPONENTIAL FACTOR 2.0E+14 <P ALIGN="JUSTIFY"> TEMPERATURE EXPONENT 0.0 <P ALIGN="JUSTIFY"> ACTIVATION ENERGY 247.8E+3 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTION <P ALIGN="JUSTIFY"> >>REACTION NAME <P ALIGN="JUSTIFY"> NAME 'REACTION8' <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTANTS <P ALIGN="JUSTIFY"> CHCL2CH2CL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>PRODUCTS <P ALIGN="JUSTIFY"> BCHCLCHCL <P ALIGN="JUSTIFY"> HCL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>FORWARD RATE <P ALIGN="JUSTIFY"> PREEXPONENTIAL FACTOR 2.0E+14 <P ALIGN="JUSTIFY"> TEMPERATURE EXPONENT 0.0 <P ALIGN="JUSTIFY"> ACTIVATION ENERGY 247.8E+3 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTION <P ALIGN="JUSTIFY"> >>REACTION NAME <P ALIGN="JUSTIFY"> NAME 'REACTION9' <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTANTS <P ALIGN="JUSTIFY"> CH2CLCHCL <P ALIGN="JUSTIFY"> CL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>PRODUCTS <P ALIGN="JUSTIFY"> ACHCLCHCL <P ALIGN="JUSTIFY"> HCL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>FORWARD RATE <P ALIGN="JUSTIFY"> PREEXPONENTIAL FACTOR 1.00E+8 <P ALIGN="JUSTIFY"> TEMPERATURE EXPONENT 2.0 <P ALIGN="JUSTIFY"> ACTIVATION ENERGY 0.0 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTION <P ALIGN="JUSTIFY"> >>REACTION NAME <P ALIGN="JUSTIFY"> NAME 'REACTION10' <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTANTS <P ALIGN="JUSTIFY"> CH2CLCHCL <P ALIGN="JUSTIFY"> CL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>PRODUCTS <P ALIGN="JUSTIFY"> ACHCLCHCL <P ALIGN="JUSTIFY"> HCL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>FORWARD RATE <P ALIGN="JUSTIFY"> PREEXPONENTIAL FACTOR 1.00E+8 <P ALIGN="JUSTIFY"> TEMPERATURE EXPONENT 2.0 <P ALIGN="JUSTIFY"> ACTIVATION ENERGY 0.0 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTION <P ALIGN="JUSTIFY"> >>REACTION NAME <P ALIGN="JUSTIFY"> NAME 'REACTION11' <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTANTS <P ALIGN="JUSTIFY"> CL <P ALIGN="JUSTIFY"> CHCLCCL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>PRODUCTS <P ALIGN="JUSTIFY"> C2HCL3 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>FORWARD RATE <P ALIGN="JUSTIFY"> PREEXPONENTIAL FACTOR 1.0E+13 <P ALIGN="JUSTIFY"> TEMPERATURE EXPONENT 0.0 <P ALIGN="JUSTIFY"> ACTIVATION ENERGY 0.0 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTION <P ALIGN="JUSTIFY"> >>REACTION NAME <P ALIGN="JUSTIFY"> NAME 'REACTION12' <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTANTS <P ALIGN="JUSTIFY"> CH2CLCHCL <P ALIGN="JUSTIFY"> H2 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>PRODUCTS <P ALIGN="JUSTIFY"> C2H3CL <P ALIGN="JUSTIFY"> HCL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>FORWARD RATE <P ALIGN="JUSTIFY"> PREEXPONENTIAL FACTOR 1.11E+13 <P ALIGN="JUSTIFY"> TEMPERATURE EXPONENT 0.0 <P ALIGN="JUSTIFY"> ACTIVATION ENERGY 7.14E+3 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> />>REACTION <P ALIGN="JUSTIFY"> >>REACTION NAME <P ALIGN="JUSTIFY"> NAME 'REACTION13' <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTANTS <P ALIGN="JUSTIFY"> C2CL <P ALIGN="JUSTIFY"> CHCL2CH2CL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>PRODUCTS <P ALIGN="JUSTIFY"> C2HCL <P ALIGN="JUSTIFY"> CHCL2CHCL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>FORWARD RATE <P ALIGN="JUSTIFY"> PREEXPONENTIAL FACTOR 1.0E+13 <P ALIGN="JUSTIFY"> TEMPERATURE EXPONENT 0.0 <P ALIGN="JUSTIFY"> ACTIVATION ENERGY 12.6E+3 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTION <P ALIGN="JUSTIFY"> >>REACTION NAME <P ALIGN="JUSTIFY"> NAME 'REACTION14' <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTANTS <P ALIGN="JUSTIFY"> CL 1.0 <P ALIGN="JUSTIFY"> CHCL2CH2CL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>PRODUCTS <P ALIGN="JUSTIFY"> HCL 1.0 <P ALIGN="JUSTIFY"> BCHCLCHCL <P ALIGN="JUSTIFY"> CL 1.0 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>FORWARD RATE <P ALIGN="JUSTIFY"> PREEXPONENTIAL FACTOR 2.0E+10 <P ALIGN="JUSTIFY"> TEMPERATURE EXPONENT 0.0 <P ALIGN="JUSTIFY"> ACTIVATION ENERGY 13.02E+3 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTION <P ALIGN="JUSTIFY"> >>REACTION NAME <P ALIGN="JUSTIFY"> NAME 'REACTION15' <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTANTS <P ALIGN="JUSTIFY"> CH2CLCHCL <P ALIGN="JUSTIFY"> CL2 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>PRODUCTS <P ALIGN="JUSTIFY"> CHCL2CH2CL <P ALIGN="JUSTIFY"> CL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>FORWARD RATE <P ALIGN="JUSTIFY"> PREEXPONENTIAL FACTOR 1.0E+13 <P ALIGN="JUSTIFY"> TEMPERATURE EXPONENT 0.0 <P ALIGN="JUSTIFY"> ACTIVATION ENERGY 0.0 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTION <P ALIGN="JUSTIFY"> >>REACTION NAME <P ALIGN="JUSTIFY"> NAME 'REACTION16' <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTANTS <P ALIGN="JUSTIFY"> CCL2CH2 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>PRODUCTS <P ALIGN="JUSTIFY"> C2HCL <P ALIGN="JUSTIFY"> HCL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>FORWARD RATE <P ALIGN="JUSTIFY"> PREEXPONENTIAL FACTOR 1.05E+14 <P ALIGN="JUSTIFY"> TEMPERATURE EXPONENT 0.0 <P ALIGN="JUSTIFY"> ACTIVATION ENERGY 332.22E+3 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTION <P ALIGN="JUSTIFY"> >>REACTION NAME <P ALIGN="JUSTIFY"> NAME 'REACTION17' <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTANTS <P ALIGN="JUSTIFY"> CHCLCCL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>PRODUCTS <P ALIGN="JUSTIFY"> C2HCL <P ALIGN="JUSTIFY"> CL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>FORWARD RATE <P ALIGN="JUSTIFY"> PREEXPONENTIAL FACTOR 3.82E+28 <P ALIGN="JUSTIFY"> TEMPERATURE EXPONENT -5.0 <P ALIGN="JUSTIFY"> ACTIVATION ENERGY 157.252E+3 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTION <P ALIGN="JUSTIFY"> >>REACTION NAME <P ALIGN="JUSTIFY"> NAME 'REACTION18' <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTANTS <P ALIGN="JUSTIFY"> CHCL2CH2CL <P ALIGN="JUSTIFY"> CL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>PRODUCTS <P ALIGN="JUSTIFY"> CHCL2CHCL <P ALIGN="JUSTIFY"> HCL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>FORWARD RATE <P ALIGN="JUSTIFY"> PREEXPONENTIAL FACTOR 2.51E+12 <P ALIGN="JUSTIFY"> TEMPERATURE EXPONENT 0.0 <P ALIGN="JUSTIFY"> ACTIVATION ENERGY 15.12E+3 <P ALIGN="JUSTIFY"> END/ <P ALIGN="JUSTIFY"> <P ALIGN="JUSTIFY"> >>PHYSICAL PROPERTIES <P ALIGN="JUSTIFY"> >>COMPRESSIBILITY PARAMETERS <P ALIGN="JUSTIFY"> FULLY COMPRESSIBLE <P ALIGN="JUSTIFY"> FLUID MOLECULAR WEIGHT 28.0 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>FLUID PARAMETERS <P ALIGN="JUSTIFY"> VISCOSITY 1.846E-5 <P ALIGN="JUSTIFY"> >>HEAT TRANSFER PARAMETERS <P ALIGN="JUSTIFY"> FLUID SPECIFIC HEAT 1040.0 <P ALIGN="JUSTIFY"> THERMAL CONDUCTIVITY 0.026 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> <P ALIGN="JUSTIFY">>>SOLVER DATA <P ALIGN="JUSTIFY"> >>PROGRAM CONTROL <P ALIGN="JUSTIFY"> MAXIMUM NUMBER OF ITERATIONS 500 <P ALIGN="JUSTIFY"> MASS SOURCE TOLERANCE 1.0000E-10 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY">>>MODEL BOUNDARY CONDITIONS <P ALIGN="JUSTIFY"> >>INLET BOUNDARIES <P ALIGN="JUSTIFY"> PATCH NAME 'INLET' <P ALIGN="JUSTIFY"> U VELOCITY 0.003 <P ALIGN="JUSTIFY"> TEMPERATURE 300.0 <P ALIGN="JUSTIFY"> CHCL2CH2CL 0.01 <P ALIGN="JUSTIFY"> CH2CLCHCL 0.0 <P ALIGN="JUSTIFY"> CL 0.0 <P ALIGN="JUSTIFY"> C2H3CL 0.0 <P ALIGN="JUSTIFY"> CH2CL 0.0 <P ALIGN="JUSTIFY"> CHCL2 0.0 <P ALIGN="JUSTIFY"> HCL 0.0 <P ALIGN="JUSTIFY"> C2H2CL3 0.0 <P ALIGN="JUSTIFY"> CCL2CH2 0.0 <P ALIGN="JUSTIFY"> ACHCLCHCL 0.0 <P ALIGN="JUSTIFY"> BCHCLCHCL 0.0 <P ALIGN="JUSTIFY"> CHCLCCL 0.0 <P ALIGN="JUSTIFY"> C2HCL3 0.0 <P ALIGN="JUSTIFY"> H2 0.0 <P ALIGN="JUSTIFY"> /C2CL 0.0 <P ALIGN="JUSTIFY"> C2HCL 0.0 <P ALIGN="JUSTIFY"> CHCL2CHCL 0.0 <P ALIGN="JUSTIFY"> CL2 0.0/ <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>PRESSURE BOUNDARIES <P ALIGN="JUSTIFY"> PATCH NAME 'press' <P ALIGN="JUSTIFY"> PRESSURE 0.0 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>WALL BOUNDARIES <P ALIGN="JUSTIFY"> PATCH NAME 'WALL1' <P ALIGN="JUSTIFY"> TEMPERATURE 400.0 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY">>>STOP </FONT><FONT FACE="êµ´ë¦¼" LANG="KO" SIZE=2><P ALIGN="JUSTIFY"> </FONT><FONT SIZE=2><P ALIGN="JUSTIFY">see below?/P> <P ALIGN="JUSTIFY">TCE decrease, that may be right so others species should increase. But at below picture, others species is zero. That is too odd. What is the my mistake? <P ALIGN="JUSTIFY"> <P ALIGN="JUSTIFY"> <P ALIGN="JUSTIFY">* <P ALIGN="JUSTIFY">* <P ALIGN="JUSTIFY">* <P ALIGN="JUSTIFY">* <P ALIGN="JUSTIFY">* <P ALIGN="JUSTIFY">* <P ALIGN="JUSTIFY">* <P ALIGN="JUSTIFY">* </FONT><FONT FACE="êµ´ë¦¼" LANG="KO" SIZE=2><P ALIGN="JUSTIFY">[img]Image1.gif[/img] </FONT><FONT SIZE=2><P ALIGN="JUSTIFY">3)INFOCHEM <P ALIGN="JUSTIFY">we purchased the INFOCHEM database at AEA KOREA. We received the license key but species list or guide about INFOCHEM. Moreover we can not meet any technical support about that. <P ALIGN="JUSTIFY">How we get species name list , supplied data range and so forth.. ? </FONT></BODY> </HTML>

May 23, 2001, 01:07	chemical reaction - decompostition	#2
La S. Hyuck Guest Posts: n/a	<HTML> <HEAD> <TITLE>1</TITLE> </HEAD> <BODY> <FONT SIZE=2><P ALIGN="JUSTIFY"><LI>We tried to simulate the pyrolysis reactor.</LI> <P ALIGN="JUSTIFY">In generally, a chemical reaction is the composition of chemical species with heat absorption or emission. But to pyrolyse is that a chemical species is decomposed into the several chemical species in heating chamber or hot reactor <P ALIGN="JUSTIFY">we try to decompose TCE(trichloroethane) into DCE(dicholoroethane) , chlorine and so on?Can the CFX simulate decompostions? <P ALIGN="JUSTIFY"> <P ALIGN="JUSTIFY"><LI>How many species is that CFX can treat? </LI> <P ALIGN="JUSTIFY">Our reaction mechanism is blow </FONT><FONT SIZE=1><P ALIGN="JUSTIFY">CHCL2CH2CL <FONT FACE="Symbol">®</FONT> CH2CLCHCL + CL <P ALIGN="JUSTIFY">CH2CLCHCL + CH2CLCHCL <FONT FACE="Symbol">®</FONT> CHCL2CH2CL + C2H3CL <P ALIGN="JUSTIFY">CH2CL + CHCL2 <FONT FACE="Symbol">®</FONT> CHCL2CH2CL <P ALIGN="JUSTIFY">CH2CL + CH2CL <FONT FACE="Symbol">®</FONT> C2H3CL + HCL <P ALIGN="JUSTIFY">CHCL2CH2CL CL <FONT FACE="Symbol">®</FONT> C2H2CL3 + HCL <P ALIGN="JUSTIFY">CHCL2CH2CL <FONT FACE="Symbol">®</FONT> CCL2CH2 + HCL <P ALIGN="JUSTIFY">CHCL2CH2CL <FONT FACE="Symbol">®</FONT> trans-CHCLCHCL + HCL <P ALIGN="JUSTIFY">CHCL2CH2CL <FONT FACE="Symbol">®</FONT> cis- CHCLCHCL HCL <P ALIGN="JUSTIFY">CH2CLCHCL + CL <FONT FACE="Symbol">®</FONT> trans-CHCLCHCL + HCL <P ALIGN="JUSTIFY">……? and ohters?/P> </FONT><FONT SIZE=2><P ALIGN="JUSTIFY">reaction mechanisim have 18 chemical species and 18 chemical reaction scheme. <P ALIGN="JUSTIFY">But when we input all species and sheme the CFX solver stop. So we now treat only 14 species </FONT><FONT FACE="êµ´ë¦¼" LANG="KO" SIZE=2><P ALIGN="JUSTIFY"> </FONT><FONT SIZE=2><P ALIGN="JUSTIFY"><LI>Our results have the problem.</LI> <P ALIGN="JUSTIFY">We injected only TCE into INLET patch. Because our object is the decompostion of TCE. <P ALIGN="JUSTIFY">At results, TCE is decomposed into being right. Maybe?But other species(decomposed species) is zero(mass fraction or mole fraction) <P ALIGN="JUSTIFY">.fc file & results picture are below. Is that any mistake? </FONT><FONT FACE="êµ´ë¦¼" LANG="KO" SIZE=1><P ALIGN="JUSTIFY"> </FONT><FONT SIZE=1><P ALIGN="JUSTIFY">>>CFX4 <P ALIGN="JUSTIFY"> >>OPTIONS <P ALIGN="JUSTIFY"> TWO DIMENSIONS <P ALIGN="JUSTIFY"> BODY FITTED GRID <P ALIGN="JUSTIFY"> LAMINAR FLOW <P ALIGN="JUSTIFY"> COMPRESSIBLE FLOW <P ALIGN="JUSTIFY"> HEAT TRANSFER <P ALIGN="JUSTIFY"> CHEMICAL SPECIES EQUATIONS 14 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> <P ALIGN="JUSTIFY">>>VARIABLE NAMES <P ALIGN="JUSTIFY"> SPECIES1 'CHCL2CH2CL' <P ALIGN="JUSTIFY"> SPECIES2 'CH2CLCHCL' <P ALIGN="JUSTIFY"> SPECIES3 'CL' <P ALIGN="JUSTIFY"> SPECIES4 'C2H3CL' <P ALIGN="JUSTIFY"> SPECIES5 'CH2CL' <P ALIGN="JUSTIFY"> SPECIES6 'CHCL2' <P ALIGN="JUSTIFY"> SPECIES7 'HCL' <P ALIGN="JUSTIFY"> SPECIES8 'C2H2CL3' <P ALIGN="JUSTIFY"> SPECIES9 'CCL2CH2' <P ALIGN="JUSTIFY"> SPECIES10 'ACHCLCHCL' <P ALIGN="JUSTIFY"> SPECIES11 'BCHCLCHCL' <P ALIGN="JUSTIFY"> SPECIES12 'CHCLCCL' <P ALIGN="JUSTIFY"> SPECIES13 'C2HCL3' <P ALIGN="JUSTIFY"> SPECIES14 'H2' <P ALIGN="JUSTIFY"> /SPECIES15 'C2CL' <P ALIGN="JUSTIFY"> SPECIES16 'C2HCL' <P ALIGN="JUSTIFY"> SPECIES17 'CHCL2CHCL' <P ALIGN="JUSTIFY"> SPECIES18 'CL2'/ <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>UNITS <P ALIGN="JUSTIFY"> >>CHEMICAL SPECIES <P ALIGN="JUSTIFY"> mass fractions <P ALIGN="JUSTIFY"> / molar concentrations/ <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY">>>MODEL DATA <P ALIGN="JUSTIFY"> >>TITLE <P ALIGN="JUSTIFY"> PROBLEM TITLE 'TCE pyrolysis' <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>CHEMISTRY <P ALIGN="JUSTIFY"> >>CHEMICAL SPECIES PROPERTIES <P ALIGN="JUSTIFY"> >>REFERENCE STATES <P ALIGN="JUSTIFY"> >>ENTHALPY REFERENCE TEMPERATURE <P ALIGN="JUSTIFY"> ALL SPECIES 300.0 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>HEAT CAPACITY REFERENCE TEMPERATURE <P ALIGN="JUSTIFY"> ALL SPECIES 300.0 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>DIFFUSIVITIES <P ALIGN="JUSTIFY"> all species 1.0e-6 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>MOLECULAR WEIGHTS <P ALIGN="JUSTIFY"> CHCL2CH2CL 133.35 <P ALIGN="JUSTIFY"> CH2CLCHCL 97.9 <P ALIGN="JUSTIFY"> CL 35.45 <P ALIGN="JUSTIFY"> C2H3CL 62.45 <P ALIGN="JUSTIFY"> CH2CL 49.45 <P ALIGN="JUSTIFY"> CHCL2 83.9 <P ALIGN="JUSTIFY"> HCL 36.45 <P ALIGN="JUSTIFY"> C2H2CL3 132.45 <P ALIGN="JUSTIFY"> CCL2CH2 96.9 <P ALIGN="JUSTIFY"> ACHCLCHCL 96.9 <P ALIGN="JUSTIFY"> BCHCLCHCL 96.9 <P ALIGN="JUSTIFY"> CHCLCCL 95.9 <P ALIGN="JUSTIFY"> C2HCL3 131.35 <P ALIGN="JUSTIFY"> H2 1.0 <P ALIGN="JUSTIFY"> /C2CL 59.45 <P ALIGN="JUSTIFY"> C2HCL 60.45 <P ALIGN="JUSTIFY"> CHCL2CHCL 133.35 <P ALIGN="JUSTIFY"> CL2 70.9/ <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> />>SPECIFIC HEATS/ <P ALIGN="JUSTIFY"> >>MOLAR HEAT CAPACITIES <P ALIGN="JUSTIFY"> CHCL2CH2CL 0.73270945E+05 <P ALIGN="JUSTIFY"> CH2CLCHCL 0.73270945E+05 <P ALIGN="JUSTIFY"> CL 0.21889563E+05 <P ALIGN="JUSTIFY"> C2H3CL 0.53922934E+05 <P ALIGN="JUSTIFY"> CH2CL 0.38970469E+05 <P ALIGN="JUSTIFY"> CHCL2 0.49104914E+05 <P ALIGN="JUSTIFY"> HCL 0.29101443E+05 <P ALIGN="JUSTIFY"> C2H2CL3 0.87564859E+05 <P ALIGN="JUSTIFY"> CCL2CH2 0.68998227E+05 <P ALIGN="JUSTIFY"> ACHCLCHCL 0.12615065E+06 <P ALIGN="JUSTIFY"> BCHCLCHCL 0.12615065E+06 <P ALIGN="JUSTIFY"> CHCLCCL 0.63885945E+05 <P ALIGN="JUSTIFY"> C2HCL3 0.80612578E+05 <P ALIGN="JUSTIFY"> H2 0.20786000E+05 <P ALIGN="JUSTIFY"> /C2CL 0.65521715E+05 <P ALIGN="JUSTIFY"> C2HCL 0.54626035E+05 <P ALIGN="JUSTIFY"> CHCL2CHCL 0.87564859E+05 <P ALIGN="JUSTIFY"> CL2 0.33987391E+05/ <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY">/ >>SPECIFIC ENTHALPIES OF FORMATION/ <P ALIGN="JUSTIFY"> >>MOLAR ENTHALPIES OF FORMATION <P ALIGN="JUSTIFY"> CHCL2CH2CL 0.44382268E+08 <P ALIGN="JUSTIFY"> CH2CLCHCL 0.44382268E+08 <P ALIGN="JUSTIFY"> CL 0.12075835E+09 <P ALIGN="JUSTIFY"> C2H3CL 0.13078552E+08 <P ALIGN="JUSTIFY"> CH2CL 0.11046512E+09 <P ALIGN="JUSTIFY"> CHCL2 0.82553680E+08 <P ALIGN="JUSTIFY"> HCL -0.92655680E+08 <P ALIGN="JUSTIFY"> C2H2CL3 0.31137430E+08 <P ALIGN="JUSTIFY"> CCL2CH2 -0.68926380E+07 <P ALIGN="JUSTIFY"> ACHCLCHCL -0.14465394E+08 <P ALIGN="JUSTIFY"> BCHCLCHCL -0.14465394E+08 <P ALIGN="JUSTIFY"> CHCLCCL 0.22640112E+09 <P ALIGN="JUSTIFY"> C2HCL3 -0.23629526E+08 <P ALIGN="JUSTIFY"> H2 0.21825301E+09 <P ALIGN="JUSTIFY"> /C2CL 0.12471601E+08 <P ALIGN="JUSTIFY"> C2HCL 0.22688336E+09 <P ALIGN="JUSTIFY"> CHCL2CHCL 0.31137430E+08 <P ALIGN="JUSTIFY"> CL2 0.16953062E+08 / <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> / >>MOLAR ENTROPIES AT REFERENCE STATE/ <P ALIGN="JUSTIFY"> / >>SPECIFIC ENTROPIES AT REFERENCE STATE/ <P ALIGN="JUSTIFY"> / CHCL2CH2CL <P ALIGN="JUSTIFY"> CH2CLCHCL <P ALIGN="JUSTIFY"> CL <P ALIGN="JUSTIFY"> C2H3CL <P ALIGN="JUSTIFY"> CH2CL <P ALIGN="JUSTIFY"> CHCL2 <P ALIGN="JUSTIFY"> HCL <P ALIGN="JUSTIFY"> C2H2CL3 <P ALIGN="JUSTIFY"> CCL2CH2 <P ALIGN="JUSTIFY"> ACHCLCHCL <P ALIGN="JUSTIFY"> BCHCLCHCL <P ALIGN="JUSTIFY"> CHCLCCL <P ALIGN="JUSTIFY"> C2HCL3 <P ALIGN="JUSTIFY"> H <P ALIGN="JUSTIFY"> C2CL <P ALIGN="JUSTIFY"> C2HCL <P ALIGN="JUSTIFY"> CHCL2CHCL <P ALIGN="JUSTIFY"> CL2 <P ALIGN="JUSTIFY"> END/ <P ALIGN="JUSTIFY"> >>CHEMICAL REACTION SCHEME <P ALIGN="JUSTIFY"> >>LIMITS <P ALIGN="JUSTIFY"> MAXIMUM NUMBER OF REACTIONS 30 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> <P ALIGN="JUSTIFY"> >>REACTION <P ALIGN="JUSTIFY"> >>REACTION NAME <P ALIGN="JUSTIFY"> NAME 'REACTION1' <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTANTS <P ALIGN="JUSTIFY"> CHCL2CH2CL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>PRODUCTS <P ALIGN="JUSTIFY"> CH2CLCHCL <P ALIGN="JUSTIFY"> CL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>FORWARD RATE <P ALIGN="JUSTIFY"> PREEXPONENTIAL FACTOR 1.05E16 <P ALIGN="JUSTIFY"> TEMPERATURE EXPONENT 0.0 <P ALIGN="JUSTIFY"> ACTIVATION ENERGY 244.860E+3 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTION <P ALIGN="JUSTIFY"> >>REACTION NAME <P ALIGN="JUSTIFY"> NAME 'REACTION2' <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTANTS <P ALIGN="JUSTIFY"> CH2CLCHCL <P ALIGN="JUSTIFY"> CH2CLCHCL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>PRODUCTS <P ALIGN="JUSTIFY"> CHCL2CH2CL <P ALIGN="JUSTIFY"> C2H3CL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>FORWARD RATE <P ALIGN="JUSTIFY"> PREEXPONENTIAL FACTOR 1.40E12 <P ALIGN="JUSTIFY"> TEMPERATURE EXPONENT 0.0 <P ALIGN="JUSTIFY"> ACTIVATION ENERGY 0.0 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTION <P ALIGN="JUSTIFY"> >>REACTION NAME <P ALIGN="JUSTIFY"> NAME 'REACTION3' <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTANTS <P ALIGN="JUSTIFY"> CH2CL <P ALIGN="JUSTIFY"> CHCL2 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>PRODUCTS <P ALIGN="JUSTIFY"> CHCL2CH2CL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>FORWARD RATE <P ALIGN="JUSTIFY"> PREEXPONENTIAL FACTOR 8.97E+10 <P ALIGN="JUSTIFY"> TEMPERATURE EXPONENT 0.0 <P ALIGN="JUSTIFY"> ACTIVATION ENERGY 16.8E+3 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTION <P ALIGN="JUSTIFY"> >>REACTION NAME <P ALIGN="JUSTIFY"> NAME 'REACTION4' <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTANTS <P ALIGN="JUSTIFY"> CH2CL <P ALIGN="JUSTIFY"> CH2CL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>PRODUCTS <P ALIGN="JUSTIFY"> C2H3CL <P ALIGN="JUSTIFY"> HCL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>FORWARD RATE <P ALIGN="JUSTIFY"> PREEXPONENTIAL FACTOR 2.14E+12 <P ALIGN="JUSTIFY"> TEMPERATURE EXPONENT 0.0 <P ALIGN="JUSTIFY"> ACTIVATION ENERGY 10.5E+3 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTION <P ALIGN="JUSTIFY"> >>REACTION NAME <P ALIGN="JUSTIFY"> NAME 'REACTION5' <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTANTS <P ALIGN="JUSTIFY"> CHCL2CH2CL <P ALIGN="JUSTIFY"> CL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>PRODUCTS <P ALIGN="JUSTIFY"> C2H2CL3 <P ALIGN="JUSTIFY"> HCL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>FORWARD RATE <P ALIGN="JUSTIFY"> PREEXPONENTIAL FACTOR 2.51E+12 <P ALIGN="JUSTIFY"> TEMPERATURE EXPONENT 0.0 <P ALIGN="JUSTIFY"> ACTIVATION ENERGY 15.12E+3 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTION <P ALIGN="JUSTIFY"> >>REACTION NAME <P ALIGN="JUSTIFY"> NAME 'REACTION6' <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTANTS <P ALIGN="JUSTIFY"> CHCL2CH2CL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>PRODUCTS <P ALIGN="JUSTIFY"> CCL2CH2 <P ALIGN="JUSTIFY"> HCL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>FORWARD RATE <P ALIGN="JUSTIFY"> PREEXPONENTIAL FACTOR 6.31E+13 <P ALIGN="JUSTIFY"> TEMPERATURE EXPONENT 0.0 <P ALIGN="JUSTIFY"> ACTIVATION ENERGY 246.54E+3 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTION <P ALIGN="JUSTIFY"> >>REACTION NAME <P ALIGN="JUSTIFY"> NAME 'REACTION7' <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTANTS <P ALIGN="JUSTIFY"> CHCL2CH2CL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>PRODUCTS <P ALIGN="JUSTIFY"> ACHCLCHCL <P ALIGN="JUSTIFY"> HCL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>FORWARD RATE <P ALIGN="JUSTIFY"> PREEXPONENTIAL FACTOR 2.0E+14 <P ALIGN="JUSTIFY"> TEMPERATURE EXPONENT 0.0 <P ALIGN="JUSTIFY"> ACTIVATION ENERGY 247.8E+3 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTION <P ALIGN="JUSTIFY"> >>REACTION NAME <P ALIGN="JUSTIFY"> NAME 'REACTION8' <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTANTS <P ALIGN="JUSTIFY"> CHCL2CH2CL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>PRODUCTS <P ALIGN="JUSTIFY"> BCHCLCHCL <P ALIGN="JUSTIFY"> HCL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>FORWARD RATE <P ALIGN="JUSTIFY"> PREEXPONENTIAL FACTOR 2.0E+14 <P ALIGN="JUSTIFY"> TEMPERATURE EXPONENT 0.0 <P ALIGN="JUSTIFY"> ACTIVATION ENERGY 247.8E+3 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTION <P ALIGN="JUSTIFY"> >>REACTION NAME <P ALIGN="JUSTIFY"> NAME 'REACTION9' <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTANTS <P ALIGN="JUSTIFY"> CH2CLCHCL <P ALIGN="JUSTIFY"> CL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>PRODUCTS <P ALIGN="JUSTIFY"> ACHCLCHCL <P ALIGN="JUSTIFY"> HCL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>FORWARD RATE <P ALIGN="JUSTIFY"> PREEXPONENTIAL FACTOR 1.00E+8 <P ALIGN="JUSTIFY"> TEMPERATURE EXPONENT 2.0 <P ALIGN="JUSTIFY"> ACTIVATION ENERGY 0.0 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTION <P ALIGN="JUSTIFY"> >>REACTION NAME <P ALIGN="JUSTIFY"> NAME 'REACTION10' <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTANTS <P ALIGN="JUSTIFY"> CH2CLCHCL <P ALIGN="JUSTIFY"> CL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>PRODUCTS <P ALIGN="JUSTIFY"> ACHCLCHCL <P ALIGN="JUSTIFY"> HCL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>FORWARD RATE <P ALIGN="JUSTIFY"> PREEXPONENTIAL FACTOR 1.00E+8 <P ALIGN="JUSTIFY"> TEMPERATURE EXPONENT 2.0 <P ALIGN="JUSTIFY"> ACTIVATION ENERGY 0.0 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTION <P ALIGN="JUSTIFY"> >>REACTION NAME <P ALIGN="JUSTIFY"> NAME 'REACTION11' <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTANTS <P ALIGN="JUSTIFY"> CL <P ALIGN="JUSTIFY"> CHCLCCL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>PRODUCTS <P ALIGN="JUSTIFY"> C2HCL3 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>FORWARD RATE <P ALIGN="JUSTIFY"> PREEXPONENTIAL FACTOR 1.0E+13 <P ALIGN="JUSTIFY"> TEMPERATURE EXPONENT 0.0 <P ALIGN="JUSTIFY"> ACTIVATION ENERGY 0.0 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTION <P ALIGN="JUSTIFY"> >>REACTION NAME <P ALIGN="JUSTIFY"> NAME 'REACTION12' <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTANTS <P ALIGN="JUSTIFY"> CH2CLCHCL <P ALIGN="JUSTIFY"> H2 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>PRODUCTS <P ALIGN="JUSTIFY"> C2H3CL <P ALIGN="JUSTIFY"> HCL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>FORWARD RATE <P ALIGN="JUSTIFY"> PREEXPONENTIAL FACTOR 1.11E+13 <P ALIGN="JUSTIFY"> TEMPERATURE EXPONENT 0.0 <P ALIGN="JUSTIFY"> ACTIVATION ENERGY 7.14E+3 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> />>REACTION <P ALIGN="JUSTIFY"> >>REACTION NAME <P ALIGN="JUSTIFY"> NAME 'REACTION13' <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTANTS <P ALIGN="JUSTIFY"> C2CL <P ALIGN="JUSTIFY"> CHCL2CH2CL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>PRODUCTS <P ALIGN="JUSTIFY"> C2HCL <P ALIGN="JUSTIFY"> CHCL2CHCL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>FORWARD RATE <P ALIGN="JUSTIFY"> PREEXPONENTIAL FACTOR 1.0E+13 <P ALIGN="JUSTIFY"> TEMPERATURE EXPONENT 0.0 <P ALIGN="JUSTIFY"> ACTIVATION ENERGY 12.6E+3 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTION <P ALIGN="JUSTIFY"> >>REACTION NAME <P ALIGN="JUSTIFY"> NAME 'REACTION14' <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTANTS <P ALIGN="JUSTIFY"> CL 1.0 <P ALIGN="JUSTIFY"> CHCL2CH2CL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>PRODUCTS <P ALIGN="JUSTIFY"> HCL 1.0 <P ALIGN="JUSTIFY"> BCHCLCHCL <P ALIGN="JUSTIFY"> CL 1.0 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>FORWARD RATE <P ALIGN="JUSTIFY"> PREEXPONENTIAL FACTOR 2.0E+10 <P ALIGN="JUSTIFY"> TEMPERATURE EXPONENT 0.0 <P ALIGN="JUSTIFY"> ACTIVATION ENERGY 13.02E+3 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTION <P ALIGN="JUSTIFY"> >>REACTION NAME <P ALIGN="JUSTIFY"> NAME 'REACTION15' <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTANTS <P ALIGN="JUSTIFY"> CH2CLCHCL <P ALIGN="JUSTIFY"> CL2 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>PRODUCTS <P ALIGN="JUSTIFY"> CHCL2CH2CL <P ALIGN="JUSTIFY"> CL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>FORWARD RATE <P ALIGN="JUSTIFY"> PREEXPONENTIAL FACTOR 1.0E+13 <P ALIGN="JUSTIFY"> TEMPERATURE EXPONENT 0.0 <P ALIGN="JUSTIFY"> ACTIVATION ENERGY 0.0 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTION <P ALIGN="JUSTIFY"> >>REACTION NAME <P ALIGN="JUSTIFY"> NAME 'REACTION16' <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTANTS <P ALIGN="JUSTIFY"> CCL2CH2 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>PRODUCTS <P ALIGN="JUSTIFY"> C2HCL <P ALIGN="JUSTIFY"> HCL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>FORWARD RATE <P ALIGN="JUSTIFY"> PREEXPONENTIAL FACTOR 1.05E+14 <P ALIGN="JUSTIFY"> TEMPERATURE EXPONENT 0.0 <P ALIGN="JUSTIFY"> ACTIVATION ENERGY 332.22E+3 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTION <P ALIGN="JUSTIFY"> >>REACTION NAME <P ALIGN="JUSTIFY"> NAME 'REACTION17' <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTANTS <P ALIGN="JUSTIFY"> CHCLCCL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>PRODUCTS <P ALIGN="JUSTIFY"> C2HCL <P ALIGN="JUSTIFY"> CL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>FORWARD RATE <P ALIGN="JUSTIFY"> PREEXPONENTIAL FACTOR 3.82E+28 <P ALIGN="JUSTIFY"> TEMPERATURE EXPONENT -5.0 <P ALIGN="JUSTIFY"> ACTIVATION ENERGY 157.252E+3 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTION <P ALIGN="JUSTIFY"> >>REACTION NAME <P ALIGN="JUSTIFY"> NAME 'REACTION18' <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>REACTANTS <P ALIGN="JUSTIFY"> CHCL2CH2CL <P ALIGN="JUSTIFY"> CL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>PRODUCTS <P ALIGN="JUSTIFY"> CHCL2CHCL <P ALIGN="JUSTIFY"> HCL <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>FORWARD RATE <P ALIGN="JUSTIFY"> PREEXPONENTIAL FACTOR 2.51E+12 <P ALIGN="JUSTIFY"> TEMPERATURE EXPONENT 0.0 <P ALIGN="JUSTIFY"> ACTIVATION ENERGY 15.12E+3 <P ALIGN="JUSTIFY"> END/ <P ALIGN="JUSTIFY"> <P ALIGN="JUSTIFY"> >>PHYSICAL PROPERTIES <P ALIGN="JUSTIFY"> >>COMPRESSIBILITY PARAMETERS <P ALIGN="JUSTIFY"> FULLY COMPRESSIBLE <P ALIGN="JUSTIFY"> FLUID MOLECULAR WEIGHT 28.0 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>FLUID PARAMETERS <P ALIGN="JUSTIFY"> VISCOSITY 1.846E-5 <P ALIGN="JUSTIFY"> >>HEAT TRANSFER PARAMETERS <P ALIGN="JUSTIFY"> FLUID SPECIFIC HEAT 1040.0 <P ALIGN="JUSTIFY"> THERMAL CONDUCTIVITY 0.026 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> <P ALIGN="JUSTIFY">>>SOLVER DATA <P ALIGN="JUSTIFY"> >>PROGRAM CONTROL <P ALIGN="JUSTIFY"> MAXIMUM NUMBER OF ITERATIONS 500 <P ALIGN="JUSTIFY"> MASS SOURCE TOLERANCE 1.0000E-10 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY">>>MODEL BOUNDARY CONDITIONS <P ALIGN="JUSTIFY"> >>INLET BOUNDARIES <P ALIGN="JUSTIFY"> PATCH NAME 'INLET' <P ALIGN="JUSTIFY"> U VELOCITY 0.003 <P ALIGN="JUSTIFY"> TEMPERATURE 300.0 <P ALIGN="JUSTIFY"> CHCL2CH2CL 0.01 <P ALIGN="JUSTIFY"> CH2CLCHCL 0.0 <P ALIGN="JUSTIFY"> CL 0.0 <P ALIGN="JUSTIFY"> C2H3CL 0.0 <P ALIGN="JUSTIFY"> CH2CL 0.0 <P ALIGN="JUSTIFY"> CHCL2 0.0 <P ALIGN="JUSTIFY"> HCL 0.0 <P ALIGN="JUSTIFY"> C2H2CL3 0.0 <P ALIGN="JUSTIFY"> CCL2CH2 0.0 <P ALIGN="JUSTIFY"> ACHCLCHCL 0.0 <P ALIGN="JUSTIFY"> BCHCLCHCL 0.0 <P ALIGN="JUSTIFY"> CHCLCCL 0.0 <P ALIGN="JUSTIFY"> C2HCL3 0.0 <P ALIGN="JUSTIFY"> H2 0.0 <P ALIGN="JUSTIFY"> /C2CL 0.0 <P ALIGN="JUSTIFY"> C2HCL 0.0 <P ALIGN="JUSTIFY"> CHCL2CHCL 0.0 <P ALIGN="JUSTIFY"> CL2 0.0/ <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>PRESSURE BOUNDARIES <P ALIGN="JUSTIFY"> PATCH NAME 'press' <P ALIGN="JUSTIFY"> PRESSURE 0.0 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY"> >>WALL BOUNDARIES <P ALIGN="JUSTIFY"> PATCH NAME 'WALL1' <P ALIGN="JUSTIFY"> TEMPERATURE 400.0 <P ALIGN="JUSTIFY"> END <P ALIGN="JUSTIFY">>>STOP </FONT><FONT FACE="êµ´ë¦¼" LANG="KO" SIZE=2><P ALIGN="JUSTIFY"> </FONT><FONT SIZE=2><P ALIGN="JUSTIFY">see below?/P> <P ALIGN="JUSTIFY">TCE decrease, that may be right so others species should increase. But at below picture, others species is zero. That is too odd. What is the my mistake? <P ALIGN="JUSTIFY"> <P ALIGN="JUSTIFY"> <P ALIGN="JUSTIFY">* <P ALIGN="JUSTIFY">* <P ALIGN="JUSTIFY">* <P ALIGN="JUSTIFY">* <P ALIGN="JUSTIFY">* <P ALIGN="JUSTIFY">* <P ALIGN="JUSTIFY">* <P ALIGN="JUSTIFY">* </FONT><FONT FACE="êµ´ë¦¼" LANG="KO" SIZE=2><P ALIGN="JUSTIFY"> </FONT><FONT SIZE=2><P ALIGN="JUSTIFY">3)INFOCHEM <P ALIGN="JUSTIFY">we purchased the INFOCHEM database at AEA KOREA. We received the license key but species list or guide about INFOCHEM. Moreover we can not meet any technical support about that. <P ALIGN="JUSTIFY">How we get species name list , supplied data range and so forth.. ? </FONT></BODY> </HTML>

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