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Ignore:
Timestamp:
Dec 20, 2018 2:06:18 PM (6 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_simplep
Files:
2 edited

Legend:

Unmodified
Added
Removed

  • palm/trunk/UTIL/chemistry/gasphase_preproc/mechanisms/def_simplep/chem_gasphase_mod.f90

    r3606 r3639  
    113113!
    114114! File                 : chem_gasphase_mod_Parameters.f90
    115 ! Time                 : Fri Dec  7 12:47:15 2018
    116 ! Working directory    : /home/forkel-r/palmstuff/work/trunk20181206/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm
     115! Time                 : Thu Dec 20 14:57:53 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 = 12
     128  INTEGER, PARAMETER :: nspec = 11
    129129! NVAR - Number of Variable species
    130130  INTEGER, PARAMETER :: nvar = 10
    … …  
    132132  INTEGER, PARAMETER :: nvaract = 8
    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 = 8
    … …  
    170170
    171171  INTEGER, PARAMETER, PUBLIC :: ind_h2o = 11
    172   INTEGER, PARAMETER, PUBLIC :: ind_o2 = 12
    173172
    174173! Index declaration for fixed species in FIX
    … …  
    176175
    177176  INTEGER, PARAMETER :: indf_h2o = 1
    178   INTEGER, PARAMETER :: indf_o2 = 2
    179177
    180178! NJVRP - Length of sparse Jacobian JVRP
    … …  
    200198!
    201199! File                 : chem_gasphase_mod_Global.f90
    202 ! Time                 : Fri Dec  7 12:47:15 2018
    203 ! Working directory    : /home/forkel-r/palmstuff/work/trunk20181206/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm
     200! Time                 : Thu Dec 20 14:57:53 2018
     201! Working directory    : /home/forkel-r/palmstuff/work/trunk20181220/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm
    204202! Equation file        : chem_gasphase_mod.kpp
    205203! Output root filename : chem_gasphase_mod
    … …  
    267265!
    268266! File                 : chem_gasphase_mod_JacobianSP.f90
    269 ! Time                 : Fri Dec  7 12:47:15 2018
    270 ! Working directory    : /home/forkel-r/palmstuff/work/trunk20181206/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm
     267! Time                 : Thu Dec 20 14:57:53 2018
     268! Working directory    : /home/forkel-r/palmstuff/work/trunk20181220/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm
    271269! Equation file        : chem_gasphase_mod.kpp
    272270! Output root filename : chem_gasphase_mod
    … …  
    317315!
    318316! File                 : chem_gasphase_mod_Monitor.f90
    319 ! Time                 : Fri Dec  7 12:47:15 2018
    320 ! Working directory    : /home/forkel-r/palmstuff/work/trunk20181206/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm
     317! Time                 : Thu Dec 20 14:57:53 2018
     318! Working directory    : /home/forkel-r/palmstuff/work/trunk20181220/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm
    321319! Equation file        : chem_gasphase_mod.kpp
    322320! Output root filename : chem_gasphase_mod
    … …  
    328326
    329327
    330   CHARACTER(len=15), PARAMETER, DIMENSION(12):: spc_names =  (/ &
     328  CHARACTER(len=15), PARAMETER, DIMENSION(11):: spc_names =  (/ &
    331329     'PM10           ','HNO3           ','RCHO           ',&
    332330     'RH             ','HO2            ','O3             ',&
    333331     'OH             ','RO2            ','NO             ',&
    334      'NO2            ','H2O            ','O2             ' /)
     332     'NO2            ','H2O            ' /)
    335333
    336334  CHARACTER(len=100), PARAMETER, DIMENSION(8):: eqn_names =  (/ &
    337335     '     NO2 --> O3 + NO                                                                                ',&
    338      '      O3 --> 2 OH + O2                                                                              ',&
     336     'O3 + H2O --> 2 OH                                                                                   ',&
    339337     ' O3 + NO --> NO2                                                                                    ',&
    340338     ' RH + OH --> RO2 + H2O                                                                              ',&
    … …  
    387385!
    388386! File                 : chem_gasphase_mod_Initialize.f90
    389 ! Time                 : Fri Dec  7 12:47:15 2018
    390 ! Working directory    : /home/forkel-r/palmstuff/work/trunk20181206/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm
     387! Time                 : Thu Dec 20 14:57:53 2018
     388! Working directory    : /home/forkel-r/palmstuff/work/trunk20181220/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm
    391389! Equation file        : chem_gasphase_mod.kpp
    392390! Output root filename : chem_gasphase_mod
    … …  
    413411!
    414412! File                 : chem_gasphase_mod_Integrator.f90
    415 ! Time                 : Fri Dec  7 12:47:15 2018
    416 ! Working directory    : /home/forkel-r/palmstuff/work/trunk20181206/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm
     413! Time                 : Thu Dec 20 14:57:53 2018
     414! Working directory    : /home/forkel-r/palmstuff/work/trunk20181220/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm
    417415! Equation file        : chem_gasphase_mod.kpp
    418416! Output root filename : chem_gasphase_mod
    … …  
    471469!
    472470! File                 : chem_gasphase_mod_LinearAlgebra.f90
    473 ! Time                 : Fri Dec  7 12:47:15 2018
    474 ! Working directory    : /home/forkel-r/palmstuff/work/trunk20181206/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm
     471! Time                 : Thu Dec 20 14:57:53 2018
     472! Working directory    : /home/forkel-r/palmstuff/work/trunk20181220/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm
    475473! Equation file        : chem_gasphase_mod.kpp
    476474! Output root filename : chem_gasphase_mod
    … …  
    498496!
    499497! File                 : chem_gasphase_mod_Jacobian.f90
    500 ! Time                 : Fri Dec  7 12:47:15 2018
    501 ! Working directory    : /home/forkel-r/palmstuff/work/trunk20181206/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm
     498! Time                 : Thu Dec 20 14:57:53 2018
     499! Working directory    : /home/forkel-r/palmstuff/work/trunk20181220/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm
    502500! Equation file        : chem_gasphase_mod.kpp
    503501! Output root filename : chem_gasphase_mod
    … …  
    525523!
    526524! File                 : chem_gasphase_mod_Function.f90
    527 ! Time                 : Fri Dec  7 12:47:15 2018
    528 ! Working directory    : /home/forkel-r/palmstuff/work/trunk20181206/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm
     525! Time                 : Thu Dec 20 14:57:53 2018
     526! Working directory    : /home/forkel-r/palmstuff/work/trunk20181220/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm
    529527! Equation file        : chem_gasphase_mod.kpp
    530528! Output root filename : chem_gasphase_mod
    … …  
    554552!
    555553! File                 : chem_gasphase_mod_Rates.f90
    556 ! Time                 : Fri Dec  7 12:47:15 2018
    557 ! Working directory    : /home/forkel-r/palmstuff/work/trunk20181206/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm
     554! Time                 : Thu Dec 20 14:57:53 2018
     555! Working directory    : /home/forkel-r/palmstuff/work/trunk20181220/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm
    558556! Equation file        : chem_gasphase_mod.kpp
    559557! Output root filename : chem_gasphase_mod
    … …  
    580578!
    581579! File                 : chem_gasphase_mod_Util.f90
    582 ! Time                 : Fri Dec  7 12:47:15 2018
    583 ! Working directory    : /home/forkel-r/palmstuff/work/trunk20181206/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm
     580! Time                 : Thu Dec 20 14:57:53 2018
     581! Working directory    : /home/forkel-r/palmstuff/work/trunk20181220/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm
    584582! Equation file        : chem_gasphase_mod.kpp
    585583! Output root filename : chem_gasphase_mod
    … …  
    791789! Computation of equation rates
    792790  a(1) = rct(1) * v(10)
    793   a(2) = rct(2) * v(6)
     791  a(2) = rct(2) * v(6) * f(1)
    794792  a(3) = rct(3) * v(6) * v(9)
    795793  a(4) = rct(4) * v(4) * v(7)
    … …  
    850848! Local variables
    851849! B - Temporary array
    852   REAL(kind=dp):: b(13)
     850  REAL(kind=dp):: b(14)
    853851
    854852! B(1) = dA(1)/dV(10)
    855853  b(1) = rct(1)
    856854! B(2) = dA(2)/dV(6)
    857   b(2) = rct(2)
    858 ! B(3) = dA(3)/dV(6)
    859   b(3) = rct(3) * v(9)
    860 ! B(4) = dA(3)/dV(9)
    861   b(4) = rct(3) * v(6)
    862 ! B(5) = dA(4)/dV(4)
    863   b(5) = rct(4) * v(7)
    864 ! B(6) = dA(4)/dV(7)
    865   b(6) = rct(4) * v(4)
    866 ! B(7) = dA(5)/dV(8)
    867   b(7) = rct(5) * v(9)
    868 ! B(8) = dA(5)/dV(9)
    869   b(8) = rct(5) * v(8)
    870 ! B(9) = dA(6)/dV(5)
    871   b(9) = rct(6) * v(9)
    872 ! B(10) = dA(6)/dV(9)
    873   b(10) = rct(6) * v(5)
    874 ! B(11) = dA(7)/dV(7)
    875   b(11) = rct(7) * v(10)
    876 ! B(12) = dA(7)/dV(10)
    877   b(12) = rct(7) * v(7)
    878 ! B(13) = dA(8)/dV(1)
    879   b(13) = rct(8)
     855  b(2) = rct(2) * f(1)
     856! B(4) = dA(3)/dV(6)
     857  b(4) = rct(3) * v(9)
     858! B(5) = dA(3)/dV(9)
     859  b(5) = rct(3) * v(6)
     860! B(6) = dA(4)/dV(4)
     861  b(6) = rct(4) * v(7)
     862! B(7) = dA(4)/dV(7)
     863  b(7) = rct(4) * v(4)
     864! B(8) = dA(5)/dV(8)
     865  b(8) = rct(5) * v(9)
     866! B(9) = dA(5)/dV(9)
     867  b(9) = rct(5) * v(8)
     868! B(10) = dA(6)/dV(5)
     869  b(10) = rct(6) * v(9)
     870! B(11) = dA(6)/dV(9)
     871  b(11) = rct(6) * v(5)
     872! B(12) = dA(7)/dV(7)
     873  b(12) = rct(7) * v(10)
     874! B(13) = dA(7)/dV(10)
     875  b(13) = rct(7) * v(7)
     876! B(14) = dA(8)/dV(1)
     877  b(14) = rct(8)
    880878
    881879! Construct the Jacobian terms from B's
    … …  
    885883  jvs(2) = 0
    886884! JVS(3) = Jac_FULL(2,7)
    887   jvs(3) = b(11)
     885  jvs(3) = b(12)
    888886! JVS(4) = Jac_FULL(2,10)
    889   jvs(4) = b(12)
     887  jvs(4) = b(13)
    890888! JVS(5) = Jac_FULL(3,3)
    891889  jvs(5) = 0
    892890! JVS(6) = Jac_FULL(3,8)
    893   jvs(6) = b(7)
     891  jvs(6) = b(8)
    894892! JVS(7) = Jac_FULL(3,9)
    895   jvs(7) = b(8)
     893  jvs(7) = b(9)
    896894! JVS(8) = Jac_FULL(4,4)
    897   jvs(8) = - b(5)
     895  jvs(8) = - b(6)
    898896! JVS(9) = Jac_FULL(4,7)
    899   jvs(9) = - b(6)
     897  jvs(9) = - b(7)
    900898! JVS(10) = Jac_FULL(5,5)
    901   jvs(10) = - b(9)
     899  jvs(10) = - b(10)
    902900! JVS(11) = Jac_FULL(5,8)
    903   jvs(11) = b(7)
     901  jvs(11) = b(8)
    904902! JVS(12) = Jac_FULL(5,9)
    905   jvs(12) = b(8) - b(10)
     903  jvs(12) = b(9) - b(11)
    906904! JVS(13) = Jac_FULL(6,6)
    907   jvs(13) = - b(2) - b(3)
     905  jvs(13) = - b(2) - b(4)
    908906! JVS(14) = Jac_FULL(6,9)
    909   jvs(14) = - b(4)
     907  jvs(14) = - b(5)
    910908! JVS(15) = Jac_FULL(6,10)
    911909  jvs(15) = b(1)
    912910! JVS(16) = Jac_FULL(7,4)
    913   jvs(16) = - b(5)
     911  jvs(16) = - b(6)
    914912! JVS(17) = Jac_FULL(7,5)
    915   jvs(17) = b(9)
     913  jvs(17) = b(10)
    916914! JVS(18) = Jac_FULL(7,6)
    917915  jvs(18) = 2* b(2)
    918916! JVS(19) = Jac_FULL(7,7)
    919   jvs(19) = - b(6) - b(11)
     917  jvs(19) = - b(7) - b(12)
    920918! JVS(20) = Jac_FULL(7,8)
    921919  jvs(20) = 0
    922920! JVS(21) = Jac_FULL(7,9)
    923   jvs(21) = b(10)
     921  jvs(21) = b(11)
    924922! JVS(22) = Jac_FULL(7,10)
    925   jvs(22) = - b(12)
     923  jvs(22) = - b(13)
    926924! JVS(23) = Jac_FULL(8,4)
    927   jvs(23) = b(5)
     925  jvs(23) = b(6)
    928926! JVS(24) = Jac_FULL(8,7)
    929   jvs(24) = b(6)
     927  jvs(24) = b(7)
    930928! JVS(25) = Jac_FULL(8,8)
    931   jvs(25) = - b(7)
     929  jvs(25) = - b(8)
    932930! JVS(26) = Jac_FULL(8,9)
    933   jvs(26) = - b(8)
     931  jvs(26) = - b(9)
    934932! JVS(27) = Jac_FULL(8,10)
    935933  jvs(27) = 0
    936934! JVS(28) = Jac_FULL(9,5)
    937   jvs(28) = - b(9)
     935  jvs(28) = - b(10)
    938936! JVS(29) = Jac_FULL(9,6)
    939   jvs(29) = - b(3)
     937  jvs(29) = - b(4)
    940938! JVS(30) = Jac_FULL(9,8)
    941   jvs(30) = - b(7)
     939  jvs(30) = - b(8)
    942940! JVS(31) = Jac_FULL(9,9)
    943   jvs(31) = - b(4) - b(8) - b(10)
     941  jvs(31) = - b(5) - b(9) - b(11)
    944942! JVS(32) = Jac_FULL(9,10)
    945943  jvs(32) = b(1)
    946944! JVS(33) = Jac_FULL(10,5)
    947   jvs(33) = b(9)
     945  jvs(33) = b(10)
    948946! JVS(34) = Jac_FULL(10,6)
    949   jvs(34) = b(3)
     947  jvs(34) = b(4)
    950948! JVS(35) = Jac_FULL(10,7)
    951   jvs(35) = - b(11)
     949  jvs(35) = - b(12)
    952950! JVS(36) = Jac_FULL(10,8)
    953   jvs(36) = b(7)
     951  jvs(36) = b(8)
    954952! JVS(37) = Jac_FULL(10,9)
    955   jvs(37) = b(4) + b(8) + b(10)
     953  jvs(37) = b(5) + b(9) + b(11)
    956954! JVS(38) = Jac_FULL(10,10)
    957   jvs(38) = - b(1) - b(12)
     955  jvs(38) = - b(1) - b(13)
    958956     
    959957END SUBROUTINE jac_sp
    … …  
    983981
    984982  rconst(1) = (phot(j_no2))
    985   rconst(2) = (phot(j_o31d) * 0.1_dp)
     983  rconst(2) = (2.0_dp * 2.2e-10_dp * phot(j_o31d) / (arr2(1.9e+8_dp , -390.0_dp , temp)))
    986984  rconst(3) = (arr2(1.8e-12_dp , 1370.0_dp , temp))
    987985  rconst(4) = (arr2(2.e-11_dp , 500.0_dp , temp))

  • palm/trunk/UTIL/chemistry/gasphase_preproc/mechanisms/def_simplep/simplep.eqn

    r3606 r3639  
    22Current revision
    33----------------
    4  201711   Created simple.eqn with 6 equations forkel
    5  20180316  'simple' gas phase chemistry with additional tracer named PM10 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
     7 20180316 Added passive compound named PM10   forkel
     8 20180316 Added equation no. 7                forkel
     9 201711xx Created simple.eqn with 6 equations forkel
    610}
    711#EQUATIONS
    … …  
    1014
    1115  { 1.}  NO2 + hv = NO + O3 :                   phot(j_no2)  ;
    12   { 2.}  O3 + hv = 2OH + O2 :                   phot(j_o31d) * 0.1_dp ;
     16  { 2.}  O3 + H2O = 2OH :                    2.0_dp * 2.2E-10_dp * phot(j_o31d) / (arr2(1.9E+8_dp, -390.0_dp, temp));
    1317  { 3.}  NO + O3 = NO2 :                     arr2(1.8E-12_dp, 1370.0_dp, temp) ;
    1418  { 4.}  RH + OH = RO2 + H2O :               arr2(2.E-11_dp, 500.0_dp, temp) ;
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