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chris1128

木虫 (小有名气)

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[交流] 关于CHEMKIN Input的疑问

在用CHEMKIN计算MMH分解反应的时候，把前两个反应改成pressure dependence后，senkin.exe计算的结果，就是MMH的组分没有改变，无论怎么改设置都没用，但是CHEMKIN有显示输入文件chem.inp没有问题，请问各位大神，到底是怎么回事啊？我尝试只是把其中的一个反应改成pressure dependence，都可以正常出结果，但是两个同时该就不行了呢

（附上各个文件详细情况）
chem.inp

ELEM H  C  N AR
END
SPECIES
CH3NHNH2  AR  !N2
CH3    CH4    NH2NH    ! CH3N*NHT H
NH2    NH3    CH3NH    CH3N.NH2 !CH3NHN.H C.H2NHNH2
REACTIONS
! "*" stands for double bond, and "." stands for radical site.
! initiation
CH3NHNH2(+AR)  <=> CH3NH+NH2(+AR) 4.55E+23 -2.147 64697.  !
LOW /  1.77E+36 -11.89  71506. /
TROE/ 0.1329 512 12283.  /
! DUP
CH3NHNH2(+AR) <=> CH3+NH2NH(+AR)       5.65E+19 -1.120 65670.  !
LOW/2.36E+29 -10.39 71852./
TROE/0.596 181205 771./
! DUP
! abstraction
!CH3NHNH2+CH3=CH4+CH3N.NH2          4.79E+01 3.385    3578.3 !  Sun,  J. Phys. Chem. 2007
CH3NHNH2+NH2=CH3N.NH2+NH3          1.65E+03 3.009    870.1 !  Sun,  J. Phys. Chem. 2007
!CH3NHNH2+NH2=CH3NHN.H+NH3          5.98E+01 3.064    2110.2 !  Sun,  J. Phys. Chem. 2007
!CH3NHNH2+NH2=C.H2NHNH2+NH3       1.04E+00 3.603    1894.1 !  Sun,  J. Phys. Chem. 2007

! dissociation of MMH radicals
! CH3N.NH2 <=> CH2*NNH2+H       4.25E+54  -12.40 72316.    !  2.80E+00 atm,  800-2500 K,
! CH3N.NH2 <=> CH3N*NHT+H       8.93E+49  -10.73 68108.    !  2.80E+00 atm,  800-2500 K,
END

senkin.inp

SENS
CONP
PRES 2.6
TEMP 2000.
TIME 1.0E-2
DELT 1.E-10
DTSV 1.E-10
REAC CH3NHNH2    0.01
REAC AR          0.99
END

senkin.out

SENKIN:  Sensitity Analysis
      Author: Andy Lutz
      CHEMKIN-II Version 3.1, January 1995
      DOUBLE PRECISION

   Sensitivity analysis will be performed.

   Pressure is held constant.

  Initial Conditions:
  Pressure (atm)  =  2.6000E+00
  Temperature (K) =  2.0000E+03
  Density (gm/cc) =  6.3385E-04

  Mole Fractions:
CH3NHNH2 = 1.0000E-02
AR       = 9.9000E-01
CH3       = 0.0000E+00
CH4       = 0.0000E+00
NH2NH    = 0.0000E+00
NH2       = 0.0000E+00
NH3       = 0.0000E+00
CH3NH    = 0.0000E+00
CH3N.NH2 = 0.0000E+00

  Time Integration:

0.000000000000E+00 1.000000000000E-02
1.000000047497E-05 1.000000000000E-02
3.000000142492E-05 1.000000000000E-02
7.000000332482E-05 1.000000000000E-02
1.500000071246E-04 1.000000000000E-02
3.100000147242E-04 1.000000000000E-02
6.300000299234E-04 1.000000000000E-02
1.270000060322E-03 1.000000000000E-02
2.550000121119E-03 1.000000000000E-02
5.110000242712E-03 1.000000000000E-02
1.000000000000E-02 1.000000000000E-02

Integration completed:
Ignition Time (sec) = 0.0000E+00
Temp criteria (K) = 2.4000E+03

Binary file has    11 time datasets.

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