Ignore:
Timestamp:
Dec 20, 2018 2:06:18 PM (3 years ago)
Author:
forkel
Message:

Bug fix of rate of eq.2 in simple.eqn and derived mechanisms, update of corresponding chem_gasphase_mod.f90

Location:
palm/trunk/UTIL/chemistry/gasphase_preproc/mechanisms/def_simple
Files:
2 edited

Legend:

Unmodified
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  • palm/trunk/UTIL/chemistry/gasphase_preproc/mechanisms/def_simple/chem_gasphase_mod.f90

    r3606 r3639  
    113113!
    114114! File                 : chem_gasphase_mod_Parameters.f90
    115 ! Time                 : Fri Dec  7 12:47:10 2018
    116 ! Working directory    : /home/forkel-r/palmstuff/work/trunk20181206/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm
     115! Time                 : Thu Dec 20 14:57:44 2018
     116! Working directory    : /home/forkel-r/palmstuff/work/trunk20181220/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm
    117117! Equation file        : chem_gasphase_mod.kpp
    118118! Output root filename : chem_gasphase_mod
     
    126126
    127127! NSPEC - Number of chemical species
    128   INTEGER, PARAMETER :: nspec = 11
     128  INTEGER, PARAMETER :: nspec = 10
    129129! NVAR - Number of Variable species
    130130  INTEGER, PARAMETER :: nvar = 9
     
    132132  INTEGER, PARAMETER :: nvaract = 7
    133133! NFIX - Number of Fixed species
    134   INTEGER, PARAMETER :: nfix = 2
     134  INTEGER, PARAMETER :: nfix = 1
    135135! NREACT - Number of reactions
    136136  INTEGER, PARAMETER :: nreact = 7
     
    169169
    170170  INTEGER, PARAMETER, PUBLIC :: ind_h2o = 10
    171   INTEGER, PARAMETER, PUBLIC :: ind_o2 = 11
    172171
    173172! Index declaration for fixed species in FIX
     
    175174
    176175  INTEGER, PARAMETER :: indf_h2o = 1
    177   INTEGER, PARAMETER :: indf_o2 = 2
    178176
    179177! NJVRP - Length of sparse Jacobian JVRP
     
    199197!
    200198! File                 : chem_gasphase_mod_Global.f90
    201 ! Time                 : Fri Dec  7 12:47:10 2018
    202 ! Working directory    : /home/forkel-r/palmstuff/work/trunk20181206/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm
     199! Time                 : Thu Dec 20 14:57:44 2018
     200! Working directory    : /home/forkel-r/palmstuff/work/trunk20181220/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm
    203201! Equation file        : chem_gasphase_mod.kpp
    204202! Output root filename : chem_gasphase_mod
     
    266264!
    267265! File                 : chem_gasphase_mod_JacobianSP.f90
    268 ! Time                 : Fri Dec  7 12:47:10 2018
    269 ! Working directory    : /home/forkel-r/palmstuff/work/trunk20181206/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm
     266! Time                 : Thu Dec 20 14:57:44 2018
     267! Working directory    : /home/forkel-r/palmstuff/work/trunk20181220/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm
    270268! Equation file        : chem_gasphase_mod.kpp
    271269! Output root filename : chem_gasphase_mod
     
    316314!
    317315! File                 : chem_gasphase_mod_Monitor.f90
    318 ! Time                 : Fri Dec  7 12:47:10 2018
    319 ! Working directory    : /home/forkel-r/palmstuff/work/trunk20181206/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm
     316! Time                 : Thu Dec 20 14:57:44 2018
     317! Working directory    : /home/forkel-r/palmstuff/work/trunk20181220/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm
    320318! Equation file        : chem_gasphase_mod.kpp
    321319! Output root filename : chem_gasphase_mod
     
    327325
    328326
    329   CHARACTER(len=15), PARAMETER, DIMENSION(11):: spc_names =  (/ &
     327  CHARACTER(len=15), PARAMETER, DIMENSION(10):: spc_names =  (/ &
    330328     'HNO3           ','RCHO           ','RH             ',&
    331329     'HO2            ','RO2            ','OH             ',&
    332330     'NO2            ','O3             ','NO             ',&
    333      'H2O            ','O2             ' /)
     331     'H2O            ' /)
    334332
    335333  CHARACTER(len=100), PARAMETER, DIMENSION(7):: eqn_names =  (/ &
    336334     '     NO2 --> O3 + NO                                                                                ',&
    337      '      O3 --> 2 OH + O2                                                                              ',&
     335     'O3 + H2O --> 2 OH                                                                                   ',&
    338336     ' O3 + NO --> NO2                                                                                    ',&
    339337     ' RH + OH --> RO2 + H2O                                                                              ',&
     
    385383!
    386384! File                 : chem_gasphase_mod_Initialize.f90
    387 ! Time                 : Fri Dec  7 12:47:10 2018
    388 ! Working directory    : /home/forkel-r/palmstuff/work/trunk20181206/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm
     385! Time                 : Thu Dec 20 14:57:44 2018
     386! Working directory    : /home/forkel-r/palmstuff/work/trunk20181220/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm
    389387! Equation file        : chem_gasphase_mod.kpp
    390388! Output root filename : chem_gasphase_mod
     
    411409!
    412410! File                 : chem_gasphase_mod_Integrator.f90
    413 ! Time                 : Fri Dec  7 12:47:10 2018
    414 ! Working directory    : /home/forkel-r/palmstuff/work/trunk20181206/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm
     411! Time                 : Thu Dec 20 14:57:44 2018
     412! Working directory    : /home/forkel-r/palmstuff/work/trunk20181220/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm
    415413! Equation file        : chem_gasphase_mod.kpp
    416414! Output root filename : chem_gasphase_mod
     
    469467!
    470468! File                 : chem_gasphase_mod_LinearAlgebra.f90
    471 ! Time                 : Fri Dec  7 12:47:10 2018
    472 ! Working directory    : /home/forkel-r/palmstuff/work/trunk20181206/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm
     469! Time                 : Thu Dec 20 14:57:44 2018
     470! Working directory    : /home/forkel-r/palmstuff/work/trunk20181220/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm
    473471! Equation file        : chem_gasphase_mod.kpp
    474472! Output root filename : chem_gasphase_mod
     
    496494!
    497495! File                 : chem_gasphase_mod_Jacobian.f90
    498 ! Time                 : Fri Dec  7 12:47:10 2018
    499 ! Working directory    : /home/forkel-r/palmstuff/work/trunk20181206/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm
     496! Time                 : Thu Dec 20 14:57:44 2018
     497! Working directory    : /home/forkel-r/palmstuff/work/trunk20181220/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm
    500498! Equation file        : chem_gasphase_mod.kpp
    501499! Output root filename : chem_gasphase_mod
     
    523521!
    524522! File                 : chem_gasphase_mod_Function.f90
    525 ! Time                 : Fri Dec  7 12:47:10 2018
    526 ! Working directory    : /home/forkel-r/palmstuff/work/trunk20181206/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm
     523! Time                 : Thu Dec 20 14:57:44 2018
     524! Working directory    : /home/forkel-r/palmstuff/work/trunk20181220/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm
    527525! Equation file        : chem_gasphase_mod.kpp
    528526! Output root filename : chem_gasphase_mod
     
    552550!
    553551! File                 : chem_gasphase_mod_Rates.f90
    554 ! Time                 : Fri Dec  7 12:47:10 2018
    555 ! Working directory    : /home/forkel-r/palmstuff/work/trunk20181206/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm
     552! Time                 : Thu Dec 20 14:57:44 2018
     553! Working directory    : /home/forkel-r/palmstuff/work/trunk20181220/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm
    556554! Equation file        : chem_gasphase_mod.kpp
    557555! Output root filename : chem_gasphase_mod
     
    578576!
    579577! File                 : chem_gasphase_mod_Util.f90
    580 ! Time                 : Fri Dec  7 12:47:10 2018
    581 ! Working directory    : /home/forkel-r/palmstuff/work/trunk20181206/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm
     578! Time                 : Thu Dec 20 14:57:44 2018
     579! Working directory    : /home/forkel-r/palmstuff/work/trunk20181220/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm
    582580! Equation file        : chem_gasphase_mod.kpp
    583581! Output root filename : chem_gasphase_mod
     
    789787! Computation of equation rates
    790788  a(1) = rct(1) * v(7)
    791   a(2) = rct(2) * v(8)
     789  a(2) = rct(2) * v(8) * f(1)
    792790  a(3) = rct(3) * v(8) * v(9)
    793791  a(4) = rct(4) * v(3) * v(6)
     
    847845! Local variables
    848846! B - Temporary array
    849   REAL(kind=dp):: b(12)
     847  REAL(kind=dp):: b(13)
    850848
    851849! B(1) = dA(1)/dV(7)
    852850  b(1) = rct(1)
    853851! B(2) = dA(2)/dV(8)
    854   b(2) = rct(2)
    855 ! B(3) = dA(3)/dV(8)
    856   b(3) = rct(3) * v(9)
    857 ! B(4) = dA(3)/dV(9)
    858   b(4) = rct(3) * v(8)
    859 ! B(5) = dA(4)/dV(3)
    860   b(5) = rct(4) * v(6)
    861 ! B(6) = dA(4)/dV(6)
    862   b(6) = rct(4) * v(3)
    863 ! B(7) = dA(5)/dV(5)
    864   b(7) = rct(5) * v(9)
    865 ! B(8) = dA(5)/dV(9)
    866   b(8) = rct(5) * v(5)
    867 ! B(9) = dA(6)/dV(4)
    868   b(9) = rct(6) * v(9)
    869 ! B(10) = dA(6)/dV(9)
    870   b(10) = rct(6) * v(4)
    871 ! B(11) = dA(7)/dV(6)
    872   b(11) = rct(7) * v(7)
    873 ! B(12) = dA(7)/dV(7)
    874   b(12) = rct(7) * v(6)
     852  b(2) = rct(2) * f(1)
     853! B(4) = dA(3)/dV(8)
     854  b(4) = rct(3) * v(9)
     855! B(5) = dA(3)/dV(9)
     856  b(5) = rct(3) * v(8)
     857! B(6) = dA(4)/dV(3)
     858  b(6) = rct(4) * v(6)
     859! B(7) = dA(4)/dV(6)
     860  b(7) = rct(4) * v(3)
     861! B(8) = dA(5)/dV(5)
     862  b(8) = rct(5) * v(9)
     863! B(9) = dA(5)/dV(9)
     864  b(9) = rct(5) * v(5)
     865! B(10) = dA(6)/dV(4)
     866  b(10) = rct(6) * v(9)
     867! B(11) = dA(6)/dV(9)
     868  b(11) = rct(6) * v(4)
     869! B(12) = dA(7)/dV(6)
     870  b(12) = rct(7) * v(7)
     871! B(13) = dA(7)/dV(7)
     872  b(13) = rct(7) * v(6)
    875873
    876874! Construct the Jacobian terms from B's
     
    878876  jvs(1) = 0
    879877! JVS(2) = Jac_FULL(1,6)
    880   jvs(2) = b(11)
     878  jvs(2) = b(12)
    881879! JVS(3) = Jac_FULL(1,7)
    882   jvs(3) = b(12)
     880  jvs(3) = b(13)
    883881! JVS(4) = Jac_FULL(2,2)
    884882  jvs(4) = 0
    885883! JVS(5) = Jac_FULL(2,5)
    886   jvs(5) = b(7)
     884  jvs(5) = b(8)
    887885! JVS(6) = Jac_FULL(2,9)
    888   jvs(6) = b(8)
     886  jvs(6) = b(9)
    889887! JVS(7) = Jac_FULL(3,3)
    890   jvs(7) = - b(5)
     888  jvs(7) = - b(6)
    891889! JVS(8) = Jac_FULL(3,6)
    892   jvs(8) = - b(6)
     890  jvs(8) = - b(7)
    893891! JVS(9) = Jac_FULL(4,4)
    894   jvs(9) = - b(9)
     892  jvs(9) = - b(10)
    895893! JVS(10) = Jac_FULL(4,5)
    896   jvs(10) = b(7)
     894  jvs(10) = b(8)
    897895! JVS(11) = Jac_FULL(4,9)
    898   jvs(11) = b(8) - b(10)
     896  jvs(11) = b(9) - b(11)
    899897! JVS(12) = Jac_FULL(5,3)
    900   jvs(12) = b(5)
     898  jvs(12) = b(6)
    901899! JVS(13) = Jac_FULL(5,5)
    902   jvs(13) = - b(7)
     900  jvs(13) = - b(8)
    903901! JVS(14) = Jac_FULL(5,6)
    904   jvs(14) = b(6)
     902  jvs(14) = b(7)
    905903! JVS(15) = Jac_FULL(5,9)
    906   jvs(15) = - b(8)
     904  jvs(15) = - b(9)
    907905! JVS(16) = Jac_FULL(6,3)
    908   jvs(16) = - b(5)
     906  jvs(16) = - b(6)
    909907! JVS(17) = Jac_FULL(6,4)
    910   jvs(17) = b(9)
     908  jvs(17) = b(10)
    911909! JVS(18) = Jac_FULL(6,5)
    912910  jvs(18) = 0
    913911! JVS(19) = Jac_FULL(6,6)
    914   jvs(19) = - b(6) - b(11)
     912  jvs(19) = - b(7) - b(12)
    915913! JVS(20) = Jac_FULL(6,7)
    916   jvs(20) = - b(12)
     914  jvs(20) = - b(13)
    917915! JVS(21) = Jac_FULL(6,8)
    918916  jvs(21) = 2* b(2)
    919917! JVS(22) = Jac_FULL(6,9)
    920   jvs(22) = b(10)
     918  jvs(22) = b(11)
    921919! JVS(23) = Jac_FULL(7,4)
    922   jvs(23) = b(9)
     920  jvs(23) = b(10)
    923921! JVS(24) = Jac_FULL(7,5)
    924   jvs(24) = b(7)
     922  jvs(24) = b(8)
    925923! JVS(25) = Jac_FULL(7,6)
    926   jvs(25) = - b(11)
     924  jvs(25) = - b(12)
    927925! JVS(26) = Jac_FULL(7,7)
    928   jvs(26) = - b(1) - b(12)
     926  jvs(26) = - b(1) - b(13)
    929927! JVS(27) = Jac_FULL(7,8)
    930   jvs(27) = b(3)
     928  jvs(27) = b(4)
    931929! JVS(28) = Jac_FULL(7,9)
    932   jvs(28) = b(4) + b(8) + b(10)
     930  jvs(28) = b(5) + b(9) + b(11)
    933931! JVS(29) = Jac_FULL(8,7)
    934932  jvs(29) = b(1)
    935933! JVS(30) = Jac_FULL(8,8)
    936   jvs(30) = - b(2) - b(3)
     934  jvs(30) = - b(2) - b(4)
    937935! JVS(31) = Jac_FULL(8,9)
    938   jvs(31) = - b(4)
     936  jvs(31) = - b(5)
    939937! JVS(32) = Jac_FULL(9,4)
    940   jvs(32) = - b(9)
     938  jvs(32) = - b(10)
    941939! JVS(33) = Jac_FULL(9,5)
    942   jvs(33) = - b(7)
     940  jvs(33) = - b(8)
    943941! JVS(34) = Jac_FULL(9,6)
    944942  jvs(34) = 0
     
    946944  jvs(35) = b(1)
    947945! JVS(36) = Jac_FULL(9,8)
    948   jvs(36) = - b(3)
     946  jvs(36) = - b(4)
    949947! JVS(37) = Jac_FULL(9,9)
    950   jvs(37) = - b(4) - b(8) - b(10)
     948  jvs(37) = - b(5) - b(9) - b(11)
    951949     
    952950END SUBROUTINE jac_sp
     
    976974
    977975  rconst(1) = (phot(j_no2))
    978   rconst(2) = (phot(j_o31d) * 0.1_dp)
     976  rconst(2) = (2.0_dp * 2.2e-10_dp * phot(j_o31d) / (arr2(1.9e+8_dp , -390.0_dp , temp)))
    979977  rconst(3) = (arr2(1.8e-12_dp , 1370.0_dp , temp))
    980978  rconst(4) = (arr2(2.e-11_dp , 500.0_dp , temp))
  • palm/trunk/UTIL/chemistry/gasphase_preproc/mechanisms/def_simple/simple.eqn

    r3606 r3639  
    22Current revision
    33----------------
    4  201711   Created simple.eqn with 6 equations forkel
     4 20181220 Fixed effective rate of equation 2  forkel
     5          according to eq. 11.1 of
     6          http://acmg.seas.harvard.edu/publications/jacobbook/bookchap11.pdf
    57 20180316 Added equation no. 7                forkel
     8 201711xx Created simple.eqn with 6 equations forkel
    69}
    710#EQUATIONS
     
    1013
    1114  { 1.}  NO2 + hv = NO + O3 :                   phot(j_no2)  ;
    12   { 2.}  O3 + hv = 2OH + O2 :                   phot(j_o31d) * 0.1_dp ;
     15  { 2.}  O3 + H2O = 2OH :                    2.0_dp * 2.2E-10_dp * phot(j_o31d) / (arr2(1.9E+8_dp, -390.0_dp, temp));
    1316  { 3.}  NO + O3 = NO2 :                     arr2(1.8E-12_dp, 1370.0_dp, temp) ;
    1417  { 4.}  RH + OH = RO2 + H2O :               arr2(2.E-11_dp, 500.0_dp, temp) ;
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