chemkin使用问题，qq814327517？
chemkin软件使用
*****************************************************************
* ANSYS Chemkin 17.0 Release 15151 *
* AURORA Application *
* PERFECTLY STIRRED OR PLUG FLOW REACTOR MODEL *
* Copyright(c) 1997-2013 Reaction Design. All Rights Reserved. *
*****************************************************************
Running CHEMKIN-PRO
Running Multi-threaded mode
WORKING SPACE REQUIREMENTS
PROVIDED REQUIRED
LOGICAL 82 82
INTEGER 4725 4725
REAL 5975 5975
CHARACTER 60 60
This problem requires 0.046MB of memory for the REAL array.
Initializing CHEMKIN Gas-phase Library a component of ANSYS Chemkin 17.0 Release 15151, Build date: Jan 18, 2016
This and All Other CHEMKIN(R) Libraries are Copyright (c) 1997-2013 Reaction Design. All rights reserved.
LICENSE INFORMATION:
LicNum: 0
KEYWORD INPUT
!
! problem type definition
!
ENRG ! Solve Gas Energy Equation
STST ! Steady State Solver
!
! physical property
!
!Surface_Temperature ! Surface Temperature Same as Gas Temperature
PRES 1.0 ! Pressure (atm)
QLOS 0.0 ! Heat Loss (cal/sec)
TAU 2.0 ! Residence Time (sec)
TEMP 800.0 ! Temperature (K)
TINL 1300.0 ! Inlet Temperature (K)
VOL 1.0 ! Volume (cm3)
!
! species property
!
REAC H2O 0.4 ! Reactant Fraction (mole fraction)
REAC HCL 0.5 ! Reactant Fraction (mole fraction)
REAC HG 1.85E-6 ! Reactant Fraction (mole fraction)
REAC N2 3.6 ! Reactant Fraction (mole fraction)
REAC O2 0.5 ! Reactant Fraction (mole fraction)
!
! solver control
!
ATIM 1.0E-9 ! Absolute Tolerance for Pseudo Timestepping
ATOL 1.0E-9 ! Absolute Tolerance
DTMN 1.0E-10 ! Minimum Pseudo Time Step (sec)
DTMX 0.01 ! Maximum Pseudo Time Step (sec)
IRET 25 ! Number Time Steps Before Increasing
ISTP 0 ! Number of Initial Pseudo Time Steps
MAXTIME 100 ! Maximum Number of Pseudo Time Stepping Operations Allowed
NJAC 20 ! Number of Iterations before Updating Jacobian
RTIM 0.0001 ! Relative Tolerance for Pseudo Timestepping
RTOL 0.0001 ! Relative Tolerance
SFLR -0.0001 ! Minimum Bounds on Species Fractions
SSMAXITER 100 ! Maximum Number of Iterations per Steady State Search
TIM1 100.0 1.0E-6 ! Pseudo Time Steps (Fixed Temperature) (none, sec)
TIM2 100.0 1.0E-6 ! Pseudo Time Steps (Energy Equation) (none, sec)
TJAC 20 ! Number of Transient Iterations before Updating Jacobian
TRMAXITER 25 ! Maximum Number of Iterations per Pseudo Time Step
!
! output control and other misc. property
!
DFAC 2.0 ! Time Step Decrement Factor
EPSR 0.01 ! Threshold for Rate of Production
EPSS 0.001 ! Threshold for Species Sensitivity
EPST 0.001 ! Threshold for Temperature Sensitivity
GFAC 1.0 ! Gas Reaction Rate Multiplier
PRNT 1 ! Print Level Control
SIZE 10000000 ! Solution Data Block Size (bytes)
UFAC 2.0 ! Time Step Increment Factor
! Number of Continuation 0 ! Continuation Count
END
CAUTION...REACTANT MOLE FRACTIONS SUM TO 5.00000185000000
FOR STREAM INLET1
MOLE FRACTIONS WILL BE NORMALIZED.
FIRST SOLUTION ESTIMATE FOR PSR # 1 IS EQUILIBRIUM
========================================================================================================================
KINETICS MECHANISM:
Total number of gas phase species = 21
Total number of gas phase reactions = 32
========================================================================================================================
========================================================================================================================
REACTOR # 1 CONDITIONS FOR INLET NAMED: INLET1
Residence time in reactor = 2.00 sec
(which, based on an estimated reactor density = 4.611E-04 gm/cm^3
and on a reactor volume = 1.00 cm^3,
produces an estimated inlet mass flow rate) = 2.306E-04 gm/sec
Inlet temperature = 1300.0 Kelvin
Inlet pressure (assumed equal to reactor pressure) = 1.00 atm
Inlet density = 2.66763E-04 gm/cm^3
Inlet mean molecular weight = 28.457 gm/mole
Inlet molar flow rate = 8.10240E-06 moles/sec
Inlet volumetric flow rate = 0.86432 cm^3/sec
(based on reactor pressure and inlet temperature)
= 11.894 SCCM
= 1.18937E-02 SLPM
INLET CONDITIONS FOR GAS PHASE MOLECULAR SPECIES IN INLET1
Species mole_frac moles/sec gm/sec cm^3/sec SCCM SLPM
------------------------------------------------------------------------------------------------------
HG 3.70000E-007 2.99789E-012 6.01346E-010 3.19799E-007 4.40068E-006 4.40068E-009
CL 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
CL2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
HGCL 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
HOCL 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
H2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
O 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
OH 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
H2O 8.00000E-002 6.48192E-007 1.16774E-005 6.91457E-002 0.95150 9.51497E-004
CLO 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
HO2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
O2 0.10000 8.10240E-007 2.59267E-005 8.64321E-002 1.1894 1.18937E-003
H2O2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
CLO2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
HGO 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
N2 0.72000 5.83372E-006 1.63422E-004 0.62231 8.5635 8.56348E-003
HCL 0.10000 8.10240E-007 2.95421E-005 8.64321E-002 1.1894 1.18937E-003
HGCL2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
O3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
N2O 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
========================================================================================================================
TWOPNT: DOUBLE PRECISION (TWO POINT BOUNDARY VALUE PROBLEM) SOLVER,
VERSION 3.30 OF APRIL 1998 BY DR. JOSEPH F. GRCAR.
TWOPNT: INITIAL GUESS:
========================================================================================================================
PSPRNT: Printing of current solution from TWOPNT:
========================================================================================================================
RESIDENCE TIME 2.0000E+00 SEC
MASS FLOW RATE 2.3057E-04 GM/SEC
PRESSURE 1.000 ATM
MASS DENSITY 4.6114E-04 GM/CM^3
VOLUME 1.000 CM^3
TOTAL MASS 4.6114E-04 G
TOTAL SURFACE AREA 0.000 CM^2
TOTAL SURFACE TO VOLUME RATIO 0.000 CM-1
GAS CHEM HEAT PRODUCTION -4.4827E-19 CAL/S/CM^3
TEMPERATURE (FIXED) 800.0000 K
SURF TEMP, MATERIAL1 800.0000 K (same as gas temp)
INLET GAS PHASE MOLE FRACTIONS
HG = 3.7000E-007 CL = 0.0000E+000 CL2 = 0.0000E+000
HGCL = 0.0000E+000 HOCL = 0.0000E+000 H = 0.0000E+000
H2 = 0.0000E+000 O = 0.0000E+000 OH = 0.0000E+000
H2O = 8.0000E-002 CLO = 0.0000E+000 HO2 = 0.0000E+000
O2 = 1.0000E-001 H2O2 = 0.0000E+000 CLO2 = 0.0000E+000
HGO = 0.0000E+000 N2 = 7.2000E-001 HCL = 1.0000E-001
HGCL2 = 0.0000E+000 O3 = 0.0000E+000 N2O = 0.0000E+000
EXIT GAS PHASE MOLE FRACTIONS
HG = 3.9268E-007 CL = 7.8532E-008 CL2 = 7.1236E-005
HGCL = 8.9109E-010 HOCL = 3.2909E-008 H = 2.3198E-018
H2 = 6.4713E-013 O = 7.9793E-016 OH = 1.5369E-010
H2O = 1.2767E-001 CLO = 2.3917E-012 HO2 = 8.7422E-014
O2 = 1.0222E-004 H2O2 = 1.3788E-013 CLO2 = 8.4992E-002
HGO = 3.6569E-018 N2 = 7.6592E-001 HCL = 2.1243E-002
HGCL2 = 2.5533E-011 O3 = 1.2177E-019 N2O = 4.3099E-012
NOx (ppmvd): 4.9406E-06
NOx (ppmvd 15% O2): 1.4124E-06
========================================================================================================================
TWOPNT: SOLVE THE PROBLEM.
LOG10 LOG10
TASK NORM F COND J REMARK
START -1.02
SEARCH -7.07 0.00 10 SEARCH STEPS
TWOPNT: FINAL SOLUTION:
========================================================================================================================
PSPRNT: Printing of current solution from TWOPNT:
========================================================================================================================
RESIDENCE TIME 2.0000E+00 SEC
MASS FLOW RATE 2.1675E-04 GM/SEC
PRESSURE 1.000 ATM
MASS DENSITY 4.3349E-04 GM/CM^3
VOLUME 1.000 CM^3
TOTAL MASS 4.3349E-04 G
TOTAL SURFACE AREA 0.000 CM^2
TOTAL SURFACE TO VOLUME RATIO 0.000 CM-1
GAS CHEM HEAT PRODUCTION 1.0356E-08 CAL/S/CM^3
TEMPERATURE (FIXED) 800.0000 K
SURF TEMP, MATERIAL1 800.0000 K (same as gas temp)
EXIT GAS PHASE MOLE FRACTIONS
HG = 3.7000E-007 CL = -2.5855E-010 CL2 = 1.2625E-010
HGCL = -3.1017E-012 HOCL = -3.7046E-010 H = 1.2721E-017
H2 = 1.0529E-022 O = 3.7773E-010 OH = -5.8458E-012
H2O = 8.0000E-002 CLO = -1.3646E-018 HO2 = 7.1585E-021
O2 = 1.0000E-001 H2O2 = 1.0164E-023 CLO2 = 6.2597E-012
HGO = 2.7444E-018 N2 = 7.2000E-001 HCL = 1.0000E-001
HGCL2 = 2.3362E-013 O3 = 2.2262E-024 N2O = 3.1742E-022
NOx (ppmvd): 3.4502E-16
NOx (ppmvd 15% O2): 2.0435E-16
========================================================================================================================
TWOPNT: SUCCESS. PROBLEM SOLVED.
PSRTWO: FINISHED FIXED TEMPERATURE, ADDING ENERGY EQUATION
TWOPNT: DOUBLE PRECISION (TWO POINT BOUNDARY VALUE PROBLEM) SOLVER,
VERSION 3.30 OF APRIL 1998 BY DR. JOSEPH F. GRCAR.
TWOPNT: INITIAL GUESS:
========================================================================================================================
PSPRNT: Printing of current solution from TWOPNT:
========================================================================================================================
RESIDENCE TIME 2.0000E+00 SEC
MASS FLOW RATE 2.1675E-04 GM/SEC
PRESSURE 1.000 ATM
MASS DENSITY 4.3349E-04 GM/CM^3
VOLUME 1.000 CM^3
TOTAL MASS 4.3349E-04 G
TOTAL SURFACE AREA 0.000 CM^2
TOTAL SURFACE TO VOLUME RATIO 0.000 CM-1
GAS CHEM HEAT PRODUCTION 1.0356E-08 CAL/S/CM^3
TEMPERATURE (INLET) 1300.0000 K
TEMPERATURE 800.0000 K
SURF TEMP, MATERIAL1 800.0000 K (same as gas temp)
HEAT LOSS, MATERIAL1 0.000 CAL/SEC
EXIT GAS PHASE MOLE FRACTIONS
HG = 3.7000E-007 CL = -2.5855E-010 CL2 = 1.2625E-010
HGCL = -3.1017E-012 HOCL = -3.7046E-010 H = 1.2721E-017
H2 = 1.0529E-022 O = 3.7773E-010 OH = -5.8458E-012
H2O = 8.0000E-002 CLO = -1.3646E-018 HO2 = 7.1585E-021
O2 = 1.0000E-001 H2O2 = 1.0164E-023 CLO2 = 6.2597E-012
HGO = 2.7444E-018 N2 = 7.2000E-001 HCL = 1.0000E-001
HGCL2 = 2.3362E-013 O3 = 2.2262E-024 N2O = 3.1742E-022
NOx (ppmvd): 3.4502E-16
NOx (ppmvd 15% O2): 2.0435E-16
========================================================================================================================
TWOPNT: SOLVE THE PROBLEM.
LOG10 LOG10
TASK NORM F COND J REMARK
START 2.42
SEARCH -3.11 0.00 13 SEARCH STEPS
TWOPNT: FINAL SOLUTION:
========================================================================================================================
PSPRNT: Printing of current solution from TWOPNT:
========================================================================================================================
RESIDENCE TIME 2.0000E+00 SEC
MASS FLOW RATE 1.3338E-04 GM/SEC
PRESSURE 1.000 ATM
MASS DENSITY 2.6676E-04 GM/CM^3
VOLUME 1.000 CM^3
TOTAL MASS 2.6676E-04 G
TOTAL SURFACE AREA 0.000 CM^2
TOTAL SURFACE TO VOLUME RATIO 0.000 CM-1
GAS CHEM HEAT PRODUCTION -2.5986E-07 CAL/S/CM^3
TEMPERATURE (INLET) 1300.0000 K
TEMPERATURE 1299.9997 K
SURF TEMP, MATERIAL1 1299.9997 K (same as gas temp)
HEAT LOSS, MATERIAL1 0.000 CAL/SEC
EXIT GAS PHASE MOLE FRACTIONS
HG = 3.7000E-007 CL = 4.3647E-008 CL2 = -2.1889E-008
HGCL = 1.2433E-013 HOCL = -1.4348E-010 H = -1.4140E-013
H2 = -9.1662E-019 O = 8.6010E-014 OH = 4.1713E-010
H2O = 8.0000E-002 CLO = -4.5839E-018 HO2 = 2.5515E-015
O2 = 1.0000E-001 H2O2 = 1.0240E-023 CLO2 = 7.5114E-019
HGO = 3.9924E-018 N2 = 7.2000E-001 HCL = 1.0000E-001
HGCL2 = 6.9424E-014 O3 = 5.6680E-019 N2O = 4.7248E-023
NOx (ppmvd): 5.1357E-17
NOx (ppmvd 15% O2): 3.0417E-17
========================================================================================================================
TWOPNT: SUCCESS. PROBLEM SOLVED.
========================================================================================================================
OUTLET CONDITIONS:
Specified residence time in reactor = 2.00 sec
(which, based on a reactor density = 2.668E-04 gm/cm^3
and on a reactor volume = 1.00 cm^3,
produces an inlet mass flow rate) = 1.334E-04 gm/sec
Outlet mass flow rate = 1.334E-04 gm/sec
Rate of Mass Loss to the walls = 0.00 gm/sec
Outlet and reactor temperature = 1300.0 Kelvin
Outlet and reactor pressure = 1.00 atm
Outlet and reactor density = 2.66764E-04 gm/cm^3
Outlet and reactor mean molecular weight = 28.457 gm/mole
Outlet molar flow rate = 4.68715E-06 moles/sec
Outlet volumetric flow rate = 0.50000 cm^3/sec
(based on reactor pressure and temperature)
= 6.8804 SCCM
= 6.88039E-03 SLPM
OUTLET CONDITIONS FOR GAS PHASE MOLECULAR SPECIES:
Species mole_frac #/cm^3 moles/sec gm/sec cm^3/sec SCCM
------------------------------------------------------------------------------------------------------
HG 3.70000E-07 2.08877E+12 1.73424E-12 3.47872E-10 1.85000E-07 2.54574E-06
CL 4.36471E-08 2.46402E+11 2.04580E-13 7.25299E-12 2.18235E-08 3.00309E-07
CL2 -2.18889E-08 -1.23570E+11 -1.02597E-13 -7.27472E-12 -1.09445E-08 -1.50604E-07
HGCL 1.24332E-13 7.01894E+05 5.82761E-19 1.37557E-16 6.21659E-14 8.55450E-13
HOCL -1.43475E-10 -8.09965E+08 -6.72489E-16 -3.52790E-14 -7.17375E-11 -9.87164E-10
H -1.41402E-13 -7.98261E+05 -6.62771E-19 -6.68054E-19 -7.07009E-14 -9.72899E-13
H2 -9.16621E-19 -5.1746 -4.29634E-24 -8.66116E-24 -4.58310E-19 -6.30670E-18
O 8.60100E-14 4.85555E+05 4.03142E-19 6.45003E-18 4.30050E-14 5.91782E-13
OH 4.17134E-10 2.35486E+09 1.95517E-15 3.32522E-14 2.08567E-10 2.87004E-09
H2O 8.00000E-02 4.51627E+17 3.74972E-07 6.75524E-06 4.00000E-02 0.55043
CLO -4.58387E-18 -25.877 -2.14853E-23 -1.10547E-21 -2.29193E-18 -3.15388E-17
HO2 2.55145E-15 14404. 1.19590E-20 3.94729E-19 1.27573E-15 1.75550E-14
O2 0.10000 5.64533E+17 4.68715E-07 1.49983E-05 5.00000E-02 0.68804
H2O2 1.02396E-23 5.78058E-05 4.79944E-29 1.63252E-27 5.11979E-24 7.04522E-23
CLO2 7.51139E-19 4.2404 3.52070E-24 2.37478E-22 3.75570E-19 5.16813E-18
HGO 3.99240E-18 22.538 1.87130E-23 4.05303E-21 1.99620E-18 2.74692E-17
N2 0.72000 4.06464E+18 3.37475E-06 9.45381E-05 0.36000 4.9539
HCL 0.10000 5.64533E+17 4.68715E-07 1.70898E-05 5.00000E-02 0.68804
HGCL2 6.94243E-14 3.91923E+05 3.25402E-19 8.83454E-17 3.47122E-14 4.77666E-13
O3 5.66800E-19 3.1998 2.65667E-24 1.27516E-22 2.83400E-19 3.89980E-18
N2O 4.72481E-23 2.66731E-04 2.21459E-28 9.74702E-27 2.36241E-23 3.25085E-22
========================================================================================================================
========================================================================================================================
DETAILED SPECIES BALANCE
(all rates are in moles per sec)
SPECIES INLET_FR OUTLET_FR GAS_PROD_RATE GAS_DEST_RATE SURF_NET_PROD TOTAL_NET
----------------------------------------------------------------------------------------------------------------------------------
HG 1.734E-12 1.734E-12 1.940E-14 1.901E-14 0.00 3.878E-16
CL 0.00 2.046E-13 5.618E-12 4.922E-14 0.00 5.364E-12
CL2 0.00 -1.026E-13 2.450E-14 -2.129E-16 0.00 1.273E-13
HGCL 0.00 5.828E-19 5.623E-12 1.505E-13 0.00 5.472E-12
HOCL 0.00 -6.725E-16 2.200E-17 -1.274E-16 0.00 8.219E-16
H 0.00 -6.628E-19 1.312E-13 -1.508E-14 0.00 1.463E-13
H2 0.00 -4.296E-24 -4.283E-24 -1.442E-35 0.00 1.332E-26
O 0.00 4.031E-19 1.381E-18 5.931E-16 0.00 -5.922E-16
OH 0.00 1.955E-15 5.928E-15 4.103E-15 0.00 -1.299E-16
H2O 3.750E-07 3.750E-07 4.080E-15 5.463E-15 0.00 -2.524E-13
CLO 0.00 -2.149E-23 6.751E-21 -8.213E-24 0.00 6.781E-21
HO2 0.00 1.196E-20 1.196E-20 4.823E-29 0.00 -6.859E-26
O2 4.687E-07 4.687E-07 1.045E-27 1.196E-20 0.00 -3.153E-13
H2O2 0.00 4.799E-29 4.799E-29 2.362E-40 0.00 5.445E-34
CLO2 0.00 3.521E-24 -1.635E-33 1.098E-36 0.00 -3.521E-24
HGO 0.00 1.871E-23 -8.212E-24 6.754E-21 0.00 -6.781E-21
N2 3.375E-06 3.375E-06 6.880E-39 2.273E-28 0.00 -2.270E-12
HCL 4.687E-07 4.687E-07 -9.617E-15 1.359E-13 0.00 -4.621E-13
HGCL2 0.00 3.254E-19 1.311E-13 5.604E-12 0.00 -5.472E-12
O3 0.00 2.657E-24 2.727E-24 1.045E-27 0.00 6.900E-26
N2O 0.00 2.215E-28 2.273E-28 6.880E-39 0.00 5.866E-30
========================================================================================================================
DETAILED ELEMENT BALANCES
(all rates are in moles per sec)
ELEMENT INLET_FR OUTLET_FR TOTAL_NET
------------------------------------------------------------------------------------------------------------------------
C 0.00 0.00 0.00
O 1.312E-06 1.312E-06 -8.829E-13
CL 4.687E-07 4.687E-07 -3.153E-13
HG 1.734E-12 1.734E-12 -1.167E-18
H 1.219E-06 1.219E-06 -8.198E-13
N 6.749E-06 6.749E-06 -4.541E-12
========================================================================================================================
Total CPUtime: 1 second or less
文件压缩包链接：http://pan.baidu.com/s/1mh8dHhe 密码：04ki 想做出别人论文第16页效果
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