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chris1128

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[½»Á÷] ¹ØÓÚCHEMKIN InputµÄÒÉÎÊ

ÔÚÓÃCHEMKIN¼ÆËãMMH·Ö½â·´Ó¦µÄʱºò£¬°ÑǰÁ½¸ö·´Ó¦¸Ä³Épressure dependenceºó£¬senkin.exe¼ÆËãµÄ½á¹û£¬¾ÍÊÇMMHµÄ×é·ÖûÓиı䣬ÎÞÂÛÔõô¸ÄÉèÖö¼Ã»Ó㬵«ÊÇCHEMKINÓÐÏÔʾÊäÈëÎļþchem.inpûÓÐÎÊÌ⣬ÇëÎʸ÷λ´óÉñ£¬µ½µ×ÊÇÔõô»ØÊ°¡£¿ÎÒ³¢ÊÔÖ»ÊÇ°ÑÆäÖеÄÒ»¸ö·´Ó¦¸Ä³Épressure dependence£¬¶¼¿ÉÒÔÕý³£³ö½á¹û£¬µ«ÊÇÁ½¸öͬʱ¸Ã¾Í²»ÐÐÁËÄØ£¨¸½Éϸ÷¸öÎļþÏêϸÇé¿ö£©
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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chris1128

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ÒýÓûØÌû:
2Â¥: Originally posted by 15941391667 at 2014-03-10 18:06:01

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