1 | BEGSIM |
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2 | output unit = 7 |
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3 | file = inca.doc |
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4 | version=NMHC_AER |
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5 | |
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6 | COMMENTS |
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7 | |
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8 | INCA version 4.2 |
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9 | NMHC-AER with NH3 cycle and nitrates particles |
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10 | Didier Hauglustaine, LSCE, 2013 |
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11 | |
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12 | ENDPAR |
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13 | |
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14 | SPECIES |
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15 | |
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16 | Solution |
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17 | *----------------------------- |
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18 | *--- species from INCA CH4 --- |
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19 | *----------------------------- |
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20 | [rn222] Rn222 |
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21 | [pb210] Pb210 |
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22 | [mcf] MCF -> CH3CCl3 |
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23 | [o3l] O3L -> O3 |
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24 | [o3i] O3I -> O3 |
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25 | [o3s] O3S -> O3 |
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26 | [cold] COLD -> @28.9644 |
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27 | |
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28 | *---------------------------- |
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29 | *--- species from INCA NMHC -- |
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30 | *---------------------------- |
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31 | * inorganics |
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32 | [h2] H2 |
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33 | [o3] O3 |
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34 | [o] O |
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35 | [o1d] O1D -> O |
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36 | [h] H |
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37 | [oh] OH |
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38 | [ho2] HO2 |
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39 | [h2o2] H2O2 |
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40 | [n2o] N2O |
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41 | [n] N |
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42 | [no] NO |
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43 | [no2] NO2 |
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44 | [no3] NO3 |
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45 | [hno2] HNO2 |
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46 | [hno3] HNO3 |
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47 | [hno4] HNO4 |
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48 | [n2o5] N2O5 |
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49 | |
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50 | [ch3] CH3 |
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51 | [hco] HCO |
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52 | |
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53 | * methane cycle |
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54 | [ch4] CH4 |
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55 | [co] CO |
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56 | [ch3o2] CH3O2 |
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57 | [ch3o] CH3O |
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58 | [ch3ooh] CH3OOH |
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59 | [ch3oh] CH3OH |
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60 | [ch2o] CH2O |
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61 | |
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62 | * NMHCs |
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63 | [c2h6] C2H6 |
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64 | [c2h4] C2H4 |
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65 | [c3h8] C3H8 |
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66 | [c3h6] C3H6 |
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67 | [c2h2] C2H2 |
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68 | [isop] ISOP -> C5H8 |
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69 | [apin] APIN -> C10H16 |
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70 | [c2h5o2] C2H5O2 |
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71 | [c3h7o2] C3H7O2 |
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72 | [propeo2] PROPEO2 -> C3H6OHO2 |
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73 | [propao2] PROPAO2 -> CH3COCH2O2 |
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74 | [isopo2] ISOPO2 -> C5H8OHO2 |
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75 | [macro2] MACRO2 -> CH3COCHO2CH2OH |
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76 | [c2h5oh] C2H5OH |
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77 | [ch3cho] CH3CHO |
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78 | [ch3cooh] CH3COOH |
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79 | [ch3coooh] CH3COOOH |
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80 | [ch3cocho] CH3COCHO |
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81 | [ch3co3] CH3CO3 |
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82 | [ch3coch3] CH3COCH3 |
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83 | [c2h5ooh] C2H5OOH |
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84 | [c3h7ooh] C3H7OOH |
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85 | [propeooh] PROPEOOH -> C3H6OHOOH |
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86 | [propaooh] PROPAOOH -> CH3COCH2OOH |
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87 | [pan] PAN -> CH3CO3NO2 |
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88 | [mpan] MPAN -> CH2CCH3CO3NO2 |
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89 | [macr] MACR -> CH2CCH3CHO |
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90 | [mvk] MVK -> CH2CHCOCH3 |
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91 | [mco3] MCO3 -> CH2CCH3CO3 |
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92 | [o3olsb] O3OLSB -> O3 |
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93 | |
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94 | [mek] MEK -> CH3CH2COCH3 |
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95 | [pcho] PCHO -> C10H16 |
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96 | [pco3] PCO3 -> C |
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97 | [isopno3] ISOPNO3 -> C |
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98 | [apino3] APINO3 -> C |
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99 | [apinpan] APINPAN -> C |
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100 | [pco3pan] PCO3PAN -> C |
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101 | [onitu] ONITU -> C3H7ONO2 |
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102 | [onitr] ONITR -> C5H8ONO2 |
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103 | [onituo2] ONITUO2 -> C |
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104 | [alkan] ALKAN -> @80.970 |
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105 | [alken] ALKEN -> @63.28 |
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106 | [arom] AROM -> @97.80 |
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107 | [xo2] XO2 -> C |
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108 | [alkano2] ALKANO2 -> @111.954 |
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109 | [alkeno2] ALKENO2 -> @94.28 |
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110 | [apino2] APINO2 -> C |
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111 | [aromo2] AROMO2 -> C |
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112 | [meko2] MEKO2 -> C4H7OO2 |
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113 | [macrooh] MACROOH -> C4H8O4 |
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114 | [mekooh] MEKOOH -> C4H8OO2 |
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115 | [alkanooh] ALKANOOH -> @112.964 |
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116 | [alkenooh] ALKENOOH -> @95.28 |
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117 | [aromooh] AROMOOH -> @129.8 |
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118 | [xooh] XOOH -> C |
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119 | |
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120 | * biomass burning CO |
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121 | |
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122 | * Aerosols |
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123 | |
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124 | [so2] SO2 |
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125 | [h2s] H2S |
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126 | [dms] DMS ->CH3SCH3 |
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127 | [dmso] DMSO ->CH3SOCH3 |
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128 | [nh3] NH3 |
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129 | [nh2] NH2 |
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130 | [nh2o] NH2O |
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131 | |
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132 | * SOA species. Nomenclature: |
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133 | * AS: Accumulation Soluble mode |
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134 | * AP (AR): APIN (AROM) is the parent hydrocarbon |
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135 | * p1 and p2: product 1 (less volatile) and product 2 (more volatile) |
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136 | * g: in the gas-phase, a: in the aerosol-phase |
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137 | * gas and aerosol phases must be in corresponding order, anywhere in the declaration |
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138 | * of the species, but gas-phase prior to aerosol-phase. APp1g and ASAPp1a always first |
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139 | APp1g -> @170. |
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140 | APp2g -> @170. |
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141 | ARp1g -> @150. |
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142 | ARp2g -> @150. |
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143 | |
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144 | * nous n'utilisons pas de masse molaire pour cidustm - le travail est fait tout le temps |
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145 | * avec mmr - pour eviter que le preproc se plante nous lui indiquons une masse molaire |
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146 | * de 0. - idem pour CIN et cie. |
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147 | [dustci] CIDUSTM -> @0. |
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148 | [no3ci] CINO3M ->NO3 |
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149 | [ci] CIN -> @0. |
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150 | |
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151 | * AIBCM is for the hydrophobic part of BC, resp. AIPOMM hydrophobic part of POM |
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152 | |
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153 | [bcai] AIBCM -> C |
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154 | [oaai] AIPOMM -> C |
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155 | [ai] AIN -> @0. |
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156 | |
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157 | [sscs] CSSSM ->NaCl |
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158 | [so4cs] CSSO4M ->SO4 |
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159 | [nh4cs] CSNH4M ->NH4 |
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160 | [msacs] CSMSAM ->CH3SO3H |
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161 | [no3cs] CSNO3M ->NO3 |
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162 | [cs] CSN -> @0. |
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163 | |
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164 | [ssas] ASSSM ->NaCl |
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165 | [bcas] ASBCM ->C |
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166 | [oaas] ASPOMM ->C |
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167 | |
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168 | ASAPp1a -> @170. |
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169 | ASAPp2a -> @170. |
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170 | ASARp1a -> @150. |
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171 | ASARp2a -> @150. |
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172 | |
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173 | [so4as] ASSO4M ->SO4 |
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174 | [nh4as] ASNH4M ->NH4 |
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175 | [msaas] ASMSAM ->CH3SO3H |
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176 | [no3as] ASNO3M ->NO3 |
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177 | [as] ASN -> @0. |
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178 | |
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179 | [ssss] SSSSM ->NaCl |
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180 | [ss] SSN -> @0. |
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181 | |
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182 | [cairfuel] CAIRFUEL -> @28.9644 |
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183 | [mairfuel] MAIRFUEL -> @28.9644 |
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184 | |
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185 | Endlst |
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186 | |
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187 | Fixed |
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188 | M |
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189 | N2 |
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190 | O2 |
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191 | H2O |
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192 | CO2 |
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193 | Endlst |
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194 | |
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195 | Col-int |
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196 | O3 = 0. |
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197 | O2 = 0. |
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198 | O3L = 0. |
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199 | Endent |
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200 | |
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201 | |
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202 | ENDPAR |
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203 | |
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204 | SOLUTION CLASSES |
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205 | |
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206 | Explicit |
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207 | Rn222 |
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208 | Pb210 |
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209 | MCF |
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210 | |
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211 | CH4 |
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212 | N2O |
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213 | CO |
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214 | H2 |
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215 | |
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216 | CIDUSTM |
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217 | CIN |
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218 | |
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219 | AIBCM |
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220 | AIPOMM |
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221 | AIN |
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222 | |
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223 | CSSSM |
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224 | CSSO4M |
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225 | CSNH4M |
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226 | CSMSAM |
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227 | CSN |
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228 | |
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229 | ASSSM |
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230 | ASMSAM |
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231 | ASPOMM |
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232 | ASN |
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233 | |
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234 | SSSSM |
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235 | SSN |
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236 | |
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237 | CAIRFUEL |
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238 | MAIRFUEL |
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239 | |
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240 | *WARNING O3I and O3S always last explicit species unless |
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241 | * exp_slv is modified |
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242 | O3L, COLD, O3I, O3S |
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243 | |
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244 | Endlst |
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245 | |
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246 | QSSA |
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247 | Endlst |
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248 | |
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249 | Rodas |
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250 | Endlst |
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251 | |
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252 | EBI |
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253 | Endlst |
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254 | |
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255 | Implicit |
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256 | O3 |
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257 | O |
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258 | O1D |
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259 | H |
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260 | OH |
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261 | HO2 |
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262 | H2O2 |
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263 | N |
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264 | NO |
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265 | NO2 |
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266 | NO3 |
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267 | HNO2 |
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268 | HNO3 |
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269 | HNO4 |
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270 | N2O5 |
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271 | |
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272 | CH3O2 |
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273 | CH3O |
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274 | CH3OOH |
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275 | CH3OH |
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276 | CH2O |
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277 | |
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278 | C2H6 |
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279 | C2H4 |
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280 | C3H8 |
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281 | C3H6 |
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282 | C2H2 |
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283 | ISOP |
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284 | APIN |
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285 | C2H5O2 |
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286 | C3H7O2 |
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287 | PROPEO2 |
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288 | PROPAO2 |
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289 | ISOPO2 |
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290 | MACRO2 |
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291 | C2H5OH |
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292 | CH3CHO |
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293 | CH3COOH |
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294 | CH3COOOH |
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295 | CH3COCHO |
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296 | CH3CO3 |
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297 | CH3COCH3 |
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298 | C2H5OOH |
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299 | C3H7OOH |
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300 | PROPEOOH |
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301 | PROPAOOH |
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302 | PAN |
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303 | MPAN |
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304 | MACR |
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305 | MVK |
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306 | MCO3 |
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307 | O3OLSB |
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308 | |
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309 | MEK |
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310 | PCHO |
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311 | PCO3 |
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312 | ISOPNO3 |
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313 | APINO3 |
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314 | APINPAN |
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315 | PCO3PAN |
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316 | ONITU |
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317 | ONITR |
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318 | ONITUO2 |
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319 | ALKAN |
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320 | ALKEN |
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321 | AROM |
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322 | XO2 |
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323 | ALKANO2 |
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324 | ALKENO2 |
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325 | APINO2 |
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326 | AROMO2 |
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327 | MEKO2 |
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328 | MACROOH |
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329 | MEKOOH |
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330 | ALKANOOH |
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331 | ALKENOOH |
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332 | AROMOOH |
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333 | XOOH |
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334 | |
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335 | SO2 |
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336 | H2S |
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337 | DMS |
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338 | DMSO |
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339 | ASSO4M |
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340 | CINO3M |
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341 | CSNO3M |
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342 | ASNH4M |
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343 | ASNO3M |
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344 | ASBCM |
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345 | |
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346 | NH3 |
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347 | NH2 |
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348 | NH2O |
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349 | |
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350 | APp1g,APp2g,ARp1g,ARp2g |
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351 | |
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352 | CH3 |
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353 | HCO |
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354 | |
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355 | Endlst |
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356 | |
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357 | ENDPAR |
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358 | |
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359 | CHEMISTRY |
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360 | Photolysis |
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361 | *** base reactions; calculated by TUV |
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362 | [jO2] O2 + hv -> 2.0*O |
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363 | [jO3O1D] O3 + hv -> O1D + O2 |
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364 | [jO3O] O3 + hv -> O + O2 |
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365 | [jNO2] NO2 + hv -> NO + O |
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366 | [jNO3NO] NO3 + hv -> NO + O2 |
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367 | [jNO3NO2] NO3 + hv -> NO2 + O |
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368 | [jN2O5] N2O5 + hv -> NO2 + NO3 |
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369 | [jHNO2] HNO2 + hv -> NO + OH |
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370 | [jHNO3] HNO3 + hv -> NO2 + OH |
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371 | [jHNO4] HNO4 + hv -> NO2 + HO2 |
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372 | [jCH3OOH] CH3OOH + hv -> CH3O + OH |
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373 | [jCH2OHCOH] CH2O + hv -> HCO + H |
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374 | [jCH2OCOH2] CH2O + hv -> CO + H2 |
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375 | [jH2O2] H2O2 + hv -> 2.0 * OH |
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376 | [jN2O] N2O + hv -> O1D + N2 |
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377 | [jMCF] MCF + hv -> |
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378 | [jH2O] H2O + hv -> OH + H |
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379 | [jCH3CHO] CH3CHO + hv -> CH3O2 + CO + HO2 |
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380 | [jCH3COCH3] CH3COCH3 + hv -> CH3CO3 + CH3O2 |
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381 | [jCH3COCHO] CH3COCHO + hv -> CH3CO3 + CO + HO2 |
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382 | [jMVK] MVK + hv -> 0.3*CH3CO3+0.7*C3H6+0.7*CO+0.3*CH3O2 |
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383 | [jPAN] PAN + hv -> CH3CO3 + NO2 |
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384 | *** end of base reactions |
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385 | |
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386 | *** Next reaction in 2 lines (products doubled) |
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387 | [jMACR1] MACR + hv -> 1.34*HO2+0.66*MCO3+1.34*CH2O+1.34*CH3CO3 |
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388 | [jMACR2] MACR + hv -> 0.66*OH+1.34*CO |
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389 | |
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390 | *** Next reaction in 2 lines (products doubled) |
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391 | [jONITU1] ONITU + hv -> 2.0*NO2+1.306*HO2+0.666*CH3COCH3+1.024*MEK |
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392 | [jONITU2] ONITU + hv -> 0.692*C2H5O2 |
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393 | |
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394 | [jPCHO] PCHO + hv -> HO2 + CO + XO2 + PROPEO2 |
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395 | [jMEK] MEK + hv -> CH3CO3 + C2H5O2 |
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396 | [jMPAN] MPAN + hv -> MCO3 + NO2 |
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397 | [jAPINPAN] APINPAN + hv -> APINO3 + NO2 |
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398 | [jPCO3PAN] PCO3PAN + hv -> PCO3 + NO2 |
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399 | |
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400 | [jONITR] ONITR + hv -> HO2+CO+NO2+CH2O |
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401 | [jPROPEOOH] PROPEOOH + hv -> CH3CHO + CH2O + HO2 + OH |
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402 | [jC2H5OOH] C2H5OOH + hv -> CH3CHO + HO2 + OH |
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403 | [jC3H7OOH] C3H7OOH + hv -> 0.218*CH3CHO+0.782*CH3COCH3+OH+HO2 |
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404 | [jPROPAOOH] PROPAOOH + hv -> CH2O+CH3CO3+OH |
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405 | [jXOOH] XOOH + hv -> OH |
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406 | [jCH3COOOH] CH3COOOH + hv -> CH3O2 + OH + CO2 |
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407 | |
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408 | *** Next reaction in 2 lines (products doubled) |
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409 | [jMARCROOHOH1] MACROOH + hv -> 2.0*OH+1.68*CO+0.32*CH2O+2.0*HO2 |
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410 | [jMARCROOHOH2] MACROOH + hv -> 0.32*CH3COCHO+1.68*CH3COCHO |
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411 | |
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412 | *** Next reaction in 2 lines (products doubled) |
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413 | [jMACROOHHO21] MACROOH + hv -> 2.32*HO2+2.0*CO+1.68*OH+1.68*CH3COCHO |
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414 | [jMACROOHHO22] MACROOH + hv -> 0.32*PROPAOOH |
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415 | |
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416 | *** Next reaction in 2 lines (products doubled) |
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417 | [jMEKOOH1] MEKOOH + hv -> 2.0*OH+1.86*CH3CHO+1.2*CH3CO3+0.14*CH2O |
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418 | [jMEKOOH2] MEKOOH + hv -> 0.4*MEK |
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419 | |
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420 | *** Next reaction in 2 lines (products doubled) |
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421 | [jALKENOOH1] ALKENOOH + hv -> 2.0*OH+2.0*HO2+0.33*CH2O+1.36*CH3CHO |
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422 | [jALKENOOH2] ALKENOOH + hv -> 0.31*CH3COCH3 |
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423 | |
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424 | *** Next reaction in 2 lines (products doubled) |
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425 | [jALKANOOH1] ALKANOOH + hv -> 2.0*OH+1.124*HO2+0.668*XO2+0.2*CH3O2 |
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426 | [jALKANOOH2] ALKANOOH + hv -> 0.716*CH3COCH3+1.028*MEK+0.012*CH2O+0.908*CH3CHO |
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427 | |
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428 | *** Next reaction in 2 lines (products doubled) |
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429 | [jAROMOOH1] AROMOOH + hv -> 2.0*OH + 0.846*CH3COCHO+3.316*HO2+1.316*CO |
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430 | [jAROMOOH2] AROMOOH + hv -> 1.316*CH3CO3 |
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431 | |
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432 | *** NO + hv always has to be the last |
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433 | [jNO] NO + hv -> N + O |
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434 | |
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435 | Endent |
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436 | |
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437 | Reactions |
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438 | * ============================================= |
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439 | * === reactions with special rate constants === |
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440 | * ============================================= |
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441 | [kCH3O] CH3 + O -> CH2O + H ; 1.1e-10 |
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442 | [kCH3O3] CH3 + O3 -> CH2O + HO2 ; 5.4e-12, -220 |
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443 | [kHCOO2] HCO + O2 -> CO + HO2 ; 5.2e-12 |
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444 | |
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445 | * === inorganic species === |
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446 | [kHNO3OH] HNO3 + OH -> NO3 + H2O |
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447 | [kCOOH] CO + OH -> CO2 + H |
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448 | [kHO2HO2] HO2 + HO2 -> H2O2 |
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449 | [kHO2M] H + O2 + M -> HO2 + M |
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450 | [kNO2OM] NO2 + O + M -> NO3 + M |
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451 | [kSO2OHM] SO2 + OH + M -> ASSO4M + HO2 + M |
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452 | [kDMSOHDMSO] DMS + OH -> 0.6*SO2 + 0.4*DMSO + 1.2*CH2O |
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453 | |
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454 | |
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455 | |
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456 | [kOO2M] O + O2 + M -> O3 + M |
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457 | [kOOM] O + O + M -> O2 + M |
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458 | [kNO2NO3M] NO2 + NO3 + M -> N2O5 + M |
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459 | [kN2O5M] N2O5 + M -> NO2 + NO3 + M |
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460 | [kNOOHM] NO + OH + M -> HNO2 + M |
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461 | [kNO2OHM] NO2 + OH + M -> HNO3 + M |
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462 | [kNO2HO2M] NO2 + HO2 + M -> HNO4 + M |
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463 | [kHNO4M] HNO4 + M -> HO2 + NO2 + M |
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464 | |
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465 | * === organic species === |
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466 | |
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467 | * ==================== |
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468 | * === ethane cycle === |
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469 | * ==================== |
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470 | [kC2H6OH] C2H6 + OH -> C2H5O2 + H2O |
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471 | [kC2H5OOHOHCH3CH] C2H5OOH + OH -> H2O + CH3CHO + OH |
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472 | * === end of ethane cylce === |
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473 | |
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474 | * ===================== |
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475 | * === propane cycle === |
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476 | * ===================== |
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477 | [kC3H8OH] C3H8 + OH -> C3H7O2 + H2O |
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478 | [kC3H7OOHOHOH] C3H7OOH + OH -> H2O + OH + CH3CHO |
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479 | [kPROPAOOHOHOH] PROPAOOH + OH -> OH + CH3COCHO + H2O |
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480 | * === end of propane cycle === |
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481 | |
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482 | * =============================== |
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483 | * === ethene & propene cycles === |
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484 | * =============================== |
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485 | [kC3H6OHM] C3H6 + OH + M -> PROPEO2 + M |
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486 | [kC2H4OHM] C2H4 + OH + M -> 0.6667*PROPEO2 + M |
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487 | [kPROPEOOHOH1] PROPEOOH + OH -> H2O + OH + CH3COCHO |
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488 | [kPROPEOOHOH2] PROPEOOH + OH -> H2O + OH + CH3COCHO |
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489 | [kPROPEOOHOHCH3C] PROPEOOH + OH -> H2O + HO2 + CH3COCHO |
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490 | [kPROPEOOHOHPROP] PROPEOOH + OH -> H2O + HO2 + PROPAOOH |
---|
491 | [kCH3CO3NO2M] CH3CO3 + NO2 + M -> PAN + M |
---|
492 | [kPANM] PAN + M -> CH3CO3 + NO2 + M |
---|
493 | * === end of ethene & propene cycles === |
---|
494 | |
---|
495 | * ======================= |
---|
496 | * === ethine reactions === |
---|
497 | * ======================= |
---|
498 | [kC2H2OHMCO] C2H2 + OH + M -> 0.72*CO + 0.72*HO2 + 1.28*CH3CHO + M |
---|
499 | [kC2H2OHMOH] C2H2 + OH + M -> 1.28*OH + M |
---|
500 | * === end of ethin reactions === |
---|
501 | |
---|
502 | * ====================== |
---|
503 | * === isoprene cycle === |
---|
504 | * ====================== |
---|
505 | |
---|
506 | * === end of isoprene cycle === |
---|
507 | |
---|
508 | * ========================== |
---|
509 | * === alpha-pinene cycle === |
---|
510 | * ========================== |
---|
511 | |
---|
512 | * O3 reaction in three lines total, products tripled |
---|
513 | * IMPORTANT: Remember to change this reaction rate in usrrxt.F if you change it here! |
---|
514 | * Increased reactivity due to SOA: 1.1615*1.72=1.9978, 1.9978/3=0.666 due to tripled reaction |
---|
515 | [kAPINO31] APIN + O3 -> 3.0*APp1g |
---|
516 | [kAPINO32] APIN + O3 -> 3.0*APp2g |
---|
517 | [kAPINO33] APIN + O3 -> 0.375*O3OLSB + 1.68*OH + 1.68*APINO3 ; 0.666e-15, -732 |
---|
518 | |
---|
519 | [kAPINO3NO2M] APINO3 + NO2 + M -> APINPAN + M |
---|
520 | [kAPINPANM] APINPAN + M -> APINO3 + NO2 + M |
---|
521 | * === end of alpha-pinene cycle === |
---|
522 | |
---|
523 | |
---|
524 | * ================================================ |
---|
525 | * === oxidation cycle of organic intermediates === |
---|
526 | * ================================================ |
---|
527 | [kMACROOHOHOH] MACROOH + OH -> H2O + OH + 2.0*CH3CHO |
---|
528 | [kMACROOHOHMCO3] MACROOH + OH -> H2O + MCO3 |
---|
529 | [kMACROOHOHHO2] MACROOH + OH -> H2O + HO2 + 0.4*CH3CHO + 0.6*C2H5OOH |
---|
530 | [kMCO3NO2M] MCO3 + NO2 + M -> MPAN + M |
---|
531 | [kMPANM] MPAN + M -> MCO3 + NO2 + M |
---|
532 | [kC2H5OHOH] C2H5OH + OH -> CH3CHO + HO2 + H2O |
---|
533 | [kPCO3NO2M] PCO3 + NO2 + M -> PCO3PAN + M |
---|
534 | [kPCO3PANM] PCO3PAN + M -> PCO3 + NO2 + M |
---|
535 | * === end of organic intermediates === |
---|
536 | |
---|
537 | * ================================= |
---|
538 | * === methyl-ethyl-ketone cycle === |
---|
539 | * ================================= |
---|
540 | [kMEKOH] MEK + OH -> MEKO2 |
---|
541 | [kMEKOOHOHMEK] MEKOOH + OH -> H2O + OH + MEK |
---|
542 | [kMEKOOHOHCH3CHO] MEKOOH + OH -> H2O + OH + CH3CHO + 0.5*MEK |
---|
543 | [kMEKOOHOHCH3COC] MEKOOH + OH -> H2O + OH + CH3COCHO |
---|
544 | * === end of methyl-ethyl-ketone cycle === |
---|
545 | |
---|
546 | * =================================== |
---|
547 | * === lumped alkene species cycle === |
---|
548 | * =================================== |
---|
549 | [kALKENOOHOHCH3C] ALKENOOH + OH -> H2O + OH + CH3COCHO |
---|
550 | * === end of lumped alkene species cycle === |
---|
551 | |
---|
552 | * =================================== |
---|
553 | * === lumped alkane species cycle === |
---|
554 | * =================================== |
---|
555 | [kALKANOH] ALKAN + OH -> ALKANO2 |
---|
556 | [kALKANOOHOHCH3C] ALKANOOH + OH -> H2O + OH + CH3CHO |
---|
557 | [kALKANOOHOHMEK] ALKANOOH + OH -> H2O + OH + MEK |
---|
558 | * === end of lumped alkane species cycle === |
---|
559 | |
---|
560 | * ===================================== |
---|
561 | * === lumped aromatic species cycle === |
---|
562 | * ===================================== |
---|
563 | [kAROMOOHOHOH] AROMOOH + OH -> H2O + OH |
---|
564 | |
---|
565 | *** Next reaction in 2 lines (products doubled) |
---|
566 | [kAROMOOHOH1] AROMOOH + OH -> 2.0*H2O + 2.0*OH + 2.0*HO2 + 2.0*CO |
---|
567 | [kAROMOOHOH2] AROMOOH + OH -> 2.0*CH3CO3 |
---|
568 | * === end of lumped aromatic species cycle === |
---|
569 | |
---|
570 | * ===================================== |
---|
571 | * === extra organic peroxy radicals === |
---|
572 | * ===================================== |
---|
573 | [kXOOHOHOH] XOOH + OH -> H2O + OH |
---|
574 | * === end of extra organic peroxy radicals === |
---|
575 | |
---|
576 | * First set of heterogeneous reactions on sulfates (see below for the second set) |
---|
577 | * ============================= |
---|
578 | * === reactions on aerosols === |
---|
579 | * ============================= |
---|
580 | [kN2O5SO4] N2O5 -> 2 * HNO3 |
---|
581 | [kNO2SO4] NO2 -> 0.5*HNO3+0.5*HNO2 |
---|
582 | [kNO3SO4] NO3 -> HNO3 |
---|
583 | [kHO2SO4] HO2 -> 0.5*H2O2+0.5*O2 |
---|
584 | |
---|
585 | * ================================================== |
---|
586 | * === end of section with special rate constants === |
---|
587 | * ================================================== |
---|
588 | |
---|
589 | |
---|
590 | |
---|
591 | * ================================ |
---|
592 | * === Arrhenius-type reactions === |
---|
593 | * ================================ |
---|
594 | [kRn222] Rn222 -> Pb210 ; 2.100e-06 |
---|
595 | [kMCFOH] MCF + OH -> H2O ; 1.800e-12, -1550 |
---|
596 | |
---|
597 | * === inorganic species === |
---|
598 | [kOO3] O + O3 -> 2.0*O2 ; 8.0e-12, -2060 |
---|
599 | [kO1DO3] O1D + O3 -> 2.0*O2 ; 1.2e-10 |
---|
600 | |
---|
601 | * Atkinson,R. et al.; J. Phys. Chem. Ref. Data 26, 1329-1499 (1997) |
---|
602 | [kO1DN2] O1D + N2 -> O + N2 ; 1.8e-11, 107 |
---|
603 | |
---|
604 | * Atkinson,R. et al.; J. Phys. Chem. Ref. Data 26, 1329-1499 (1997) |
---|
605 | [kO1DO2] O1D + O2 -> O + O2 ; 3.2e-11, 67 |
---|
606 | |
---|
607 | [kO1DH2O] O1D + H2O -> 2 * OH ; 2.2e-10 |
---|
608 | [kO1DH2] O1D + H2 -> OH + H ; 1.1e-10 |
---|
609 | |
---|
610 | [kN2OO1D2NO] N2O + O1D -> 2.0*NO ; 6.7e-11 |
---|
611 | |
---|
612 | * Atkinson,R. et al.; J. Phys. Chem. Ref. Data 26, 1329-1499 (1997) |
---|
613 | [kN2OO1DN2] N2O + O1D -> N2 + O2 ; 4.4e-11 |
---|
614 | |
---|
615 | [kNOHO2] NO + HO2 -> NO2 + OH ; 3.5e-12, 250 |
---|
616 | |
---|
617 | * Atkinson,R. et al.; J. Phys. Chem. Ref. Data 26, 1329-1499 (1997) |
---|
618 | [kNOO3] NO + O3 -> NO2 + O2 ; 1.80e-12, -1370 |
---|
619 | |
---|
620 | [kNO2O] NO2 + O -> NO + O2 ; 6.5e-12, 120 |
---|
621 | |
---|
622 | * DeMore,W.B. et al.; JPL Publication 97-4 , (1997) |
---|
623 | [kNO2O3] NO2 + O3 -> NO3 + O2 ; 1.2e-13, -2450 |
---|
624 | |
---|
625 | * Hall, I.W.; Wayne, R.P.; Cox, R.A.; Jenkin, M.E.; Hayman, G.D. |
---|
626 | [kNO3HO2] NO3 + HO2 -> 0.4*HNO3 + 0.6*OH + 0.6*NO2 ; 2.3e-12, 170 |
---|
627 | |
---|
628 | * Atkinson,R. et al.; J. Phys. Chem. Ref. Data 26, 1329-1499 (1997) |
---|
629 | [kNO3NO] NO3 + NO -> 2.0*NO2 ; 1.8e-11, 110 |
---|
630 | |
---|
631 | * DeMore,W.B. et al.; JPL Publication 02-25 , (2003) |
---|
632 | [kHNO2OH] HNO2 + OH -> H2O + NO2 ; 1.80e-11, -390 |
---|
633 | |
---|
634 | * DeMore,W.B. et al.; JPL Publication 97-4 , (1997) |
---|
635 | [kHNO4OH] HNO4 + OH -> H2O + NO2 + O2 ; 1.30e-12, 380 |
---|
636 | |
---|
637 | [kOOH] O + OH -> H + O2 ; 2.2e-11, 120 |
---|
638 | [kHO2O] HO2 + O -> OH + O2 ; 3.0e-11, 200 |
---|
639 | |
---|
640 | * Atkinson,R.; J. Phys. Chem. Ref. Data 26, 1329-1499 (1997) |
---|
641 | [kOHO3] OH + O3 -> HO2 + O2 ; 1.90e-12, -1000 |
---|
642 | |
---|
643 | [kHO2O3] HO2 + O3 -> OH + 2.0*O2 ; 1.1e-14, -500 |
---|
644 | [kH2O2OH] H2O2 + OH -> H2O + HO2 ; 2.9e-12, -160 |
---|
645 | [kOHHO2] OH + HO2 -> H2O + O2 ; 4.8e-11, 250 |
---|
646 | [kOHOH] OH + OH -> H2O + O ; 4.2e-12, -240 |
---|
647 | |
---|
648 | * DeMore,W.B. et al.; JPL Publication 97-4 , (1997) |
---|
649 | [kH2OH] H2 + OH -> H2O + H; 5.5e-12, -2000 |
---|
650 | |
---|
651 | [kNO2NO] N + O2 -> NO + O ; 1.5e-11, -3600 |
---|
652 | [kNNO] N + NO -> N2 + O ; 2.1e-11, 100 |
---|
653 | |
---|
654 | [kHO3] H + O3 -> OH + O2 ; 1.0e-10, -367 |
---|
655 | [kHNO2] H + NO2 -> OH + NO ; 4.0e-10, -340 |
---|
656 | [kHHO2OH] H + HO2 -> 2.0*OH ; 7.2e-11 |
---|
657 | [kHHO2H2] H + HO2 -> H2 + O2 ; 5.6e-12 |
---|
658 | [kHHO2H2O] H + HO2 -> H2O + O ; 2.4e-12 |
---|
659 | |
---|
660 | * === organic species === |
---|
661 | |
---|
662 | * ===================== |
---|
663 | * === methane cycle === |
---|
664 | * ===================== |
---|
665 | * DeMore,W.B. et al.; JPL Publication 97-4 , (1997) |
---|
666 | [kCH4OH] CH4 + OH -> CH3 + H2O ; 2.45e-12, -1775 |
---|
667 | |
---|
668 | [kCH4O1DCH3O2] CH4 + O1D -> CH3 + OH ; 2.25e-10 |
---|
669 | [kCH4O1DH2] CH4 + O1D -> H2 + CH2O ; 3.75e-11 |
---|
670 | [kCH4O1DCH3OH] CH4 + O1D -> CH3OH ; 4.98e-11 |
---|
671 | [kCH3O2NO] CH3O2 + NO -> CH3O + NO2 ; 3.0e-12, 280 |
---|
672 | [kCH3O2NO3] CH3O2 + NO3 -> CH3O + NO2 + O2 ; 3.1e-12 |
---|
673 | [kCH3OO2] CH3O + O2 -> CH2O + HO2 ; 3.9e-14, -900 |
---|
674 | [kCH3ONO2] CH3O + NO2 -> HNO2 + CH2O ; 1.1e-11, -1200 |
---|
675 | |
---|
676 | * Atkinson,R.; J. Phys. Chem. Ref. Data 26, 1329-1499 (1997) |
---|
677 | [kCH3OHOH] CH3OH + OH -> CH2O + HO2 + H2O ; 3.10e-12, -360 |
---|
678 | |
---|
679 | [kCH3O2CH3O2CH2O] CH3O2 + CH3O2 -> CH3OH + CH2O + O2 ; 1.5e-13, 190 |
---|
680 | [kCH3O2CH3O2CH3O] CH3O2 + CH3O2 -> 2.0*CH3O + O2 ; 1.0e-13, 190 |
---|
681 | [kCH3O2HO2] CH3O2 + HO2 -> CH3OOH + O2 ; 3.8e-13, 800 |
---|
682 | [kCH3OOHOHCH2O] CH3OOH + OH -> CH2O + OH + H2O ; 1.0e-12, 190 |
---|
683 | [kCH3OOHOHCH3O2] CH3OOH + OH -> CH3O2 + H2O ; 1.9e-12, 190 |
---|
684 | |
---|
685 | * Atkinson,R. et al.; J. Phys. Chem. Ref. Data 26, 1329-1499 (1997) |
---|
686 | [kCH2OOH] CH2O + OH -> HCO + H2O ; 8.59e-12, 20 |
---|
687 | |
---|
688 | [kCH2OO] CH2O + O -> OH + HCO ; 3.4e-11, -1600. |
---|
689 | [kCH2ONO3] CH2O + NO3 -> HCO + HNO3 ; 5.8e-16 |
---|
690 | * === end of methane cycle === |
---|
691 | |
---|
692 | [kCH3O2M] CH3 + O2 + M -> CH3O2 + M |
---|
693 | |
---|
694 | |
---|
695 | * ==================== |
---|
696 | * === ethane cycle === |
---|
697 | * ==================== |
---|
698 | [kC2H5O2NO] C2H5O2 + NO -> CH3CHO + HO2 + NO2 ; 2.7e-12, 360 |
---|
699 | [kC2H5O2NO3] C2H5O2 + NO3 -> CH3CHO + HO2 + NO2 ; 2.4e-12 |
---|
700 | [kC2H5O2HO2] C2H5O2 + HO2 -> C2H5OOH + O2 ; 4.40e-13, 900 |
---|
701 | |
---|
702 | *** Next reaction in 2 lines (products doubled) |
---|
703 | [kC2H5O2CH3O21] C2H5O2 + CH3O2 -> 1.48*CH2O + 1.48*CH3CHO + 1.92*HO2 + 0.52*CH3OH ; 1.0e-13 |
---|
704 | [kC2H5O2CH3O22] C2H5O2 + CH3O2 -> 0.52*C2H5OH ; 1.0e-13 |
---|
705 | |
---|
706 | [kC2H5O2C2H5O2] C2H5O2 + C2H5O2 -> 1.63*CH3CHO + 1.26*HO2 + 0.37*C2H5OH ; 9.8e-14, 100 |
---|
707 | [kC2H5OOHOHC2H5O] C2H5OOH + OH -> H2O + C2H5O2 ; 1.9e-12, 190 |
---|
708 | * === end of ethane cylce === |
---|
709 | |
---|
710 | * ===================== |
---|
711 | * === propane cycle === |
---|
712 | * ===================== |
---|
713 | *** Next reaction in 2 lines (products doubled) |
---|
714 | [kC3H7O2NO1] C3H7O2 + NO -> 1.44*CH3COCH3 + 0.44*CH3CHO + 1.88*NO2 + 1.88*HO2 ; 1.35e-12, 360 |
---|
715 | [kC3H7O2NO2] C3H7O2 + NO -> 0.12*ONITU ; 1.35e-12, 360 |
---|
716 | |
---|
717 | [kC3H7O2NO3] C3H7O2 + NO3 -> 0.766*CH3COCH3 + 0.234*CH3CHO + NO2 + HO2 ; 2.4e-12 |
---|
718 | [kC3H7O2HO2] C3H7O2 + HO2 -> C3H7OOH + O2 ; 1.9e-13, 1300 |
---|
719 | |
---|
720 | *** Next reaction in 2 lines (products doubled) |
---|
721 | [kC3H7O2CH3O21] C3H7O2 + CH3O2 -> 1.39*CH2O + 1.56*HO2 + 0.256*CH3COCH3 + 0.61*CH3OH ; 2.5916e-12 |
---|
722 | [kC3H7O2CH3O22] C3H7O2 + CH3O2 -> 1.134*CH3CHO ; 2.5916e-12 |
---|
723 | |
---|
724 | [kC3H7OOHOHC3H7O] C3H7OOH + OH -> H2O + C3H7O2 ; 1.9e-12, 190 |
---|
725 | |
---|
726 | * Atkinson,R.; J. Phys. Chem. Ref. Data 26, 1329-1499 (1997) |
---|
727 | [kCH3COCH3OH] CH3COCH3 + OH -> PROPAO2 + H2O ; 2.81e-12, -760 |
---|
728 | |
---|
729 | [kPROPAO2NO] PROPAO2 + NO -> NO2 + CH2O + CH3CO3 ; 2.7e-12, 360 |
---|
730 | [kPROPAO2NO3] PROPAO2 + NO3 -> NO2 + CH2O + CH3CO3 ; 2.4e-12 |
---|
731 | [kPROPAO2HO2] PROPAO2 + HO2 -> PROPAOOH + O2 ; 1.9e-13, 1300 |
---|
732 | |
---|
733 | *** Next reaction in 2 lines (products doubled) |
---|
734 | [kPROPAO2CH3O11] PROPAO2 + CH3O2 -> 0.46*CH3OH + 1.08*HO2 + 2.62*CH2O + 0.46*CH3COCHO ; 1.9e-12 |
---|
735 | [kPROPAO2CH3O22] PROPAO2 + CH3O2 -> 1.08*CH3CO3 ; 1.9e-12 |
---|
736 | |
---|
737 | [kPROPAOOHOHPROP] PROPAOOH + OH -> PROPAO2 + H2O ; 1.9e-12, 190 |
---|
738 | * === end of propane cycle === |
---|
739 | |
---|
740 | * =============================== |
---|
741 | * === ethene & propene cycles === |
---|
742 | * =============================== |
---|
743 | *** Next reaction in 2 lines (products doubled) |
---|
744 | * DeMore,W.B.; Chemical kinetics and photochemical data for use in stratospheric modeling. Evaluation number 12, JPL Publication 97-4 , (1997) |
---|
745 | [kC2H4O31] C2H4 + O3 -> 2.0*CH2O + 0.92*CO + 0.32*HO2 + 0.16*OH ; 6.0e-15, -2630 |
---|
746 | [kC2H4O32] C2H4 + O3 -> 0.34*CO2 + 0.74*O3OLSB ; 6.0e-15, -2630 |
---|
747 | |
---|
748 | *** Next reaction in 3 lines (products tripled) |
---|
749 | * DeMore,W.B.; Chemical kinetics and photochemical data for use in stratospheric modeling. Evaluation number 12, JPL Publication 97-4 , (1997) |
---|
750 | [kC3H6O31] C3H6 + O3 -> 1.8972*CH2O+1.023*CH3O2+0.2604*CH4+1.2498*CO ; 2.17e-15, -1900 |
---|
751 | [kC3H6O32] C3H6 + O3 -> 0.0372*CH3OH+0.6288*HO2+0.7422*OH+1.14*CH3CHO ; 2.17e-15, -1900 |
---|
752 | [kC3H6O33] C3H6 + O3 -> 0.8262*CO2+0.924*O3OLSB ; 2.17e-15, -1900 |
---|
753 | |
---|
754 | [kPROPEO2NO] PROPEO2 + NO -> CH3CHO + CH2O + HO2 + NO2 ; 2.7e-12, 360 |
---|
755 | [kPROPEO2NO3] PROPEO2 + NO3 -> CH3CHO + CH2O + HO2 + NO2 ; 2.4e-12 |
---|
756 | [kPROPEO2HO2] PROPEO2 + HO2 -> PROPEOOH + O2 ; 1.9e-13, 1300 |
---|
757 | |
---|
758 | *** Next reaction in 2 lines (products doubled) |
---|
759 | [kPROPEO2CH3O21] PROPEO2 + CH3O2 -> 0.61*CH3OH + 1.56*HO2 + 2.17*CH2O + 0.064*CH3COCHO ; 3.7915e-13 |
---|
760 | [kPROPEO2CH3O22] PROPEO2 + CH3O2 -> 0.78*CH3CHO + 0.546*CH3COCH3; 3.7915e-13 |
---|
761 | |
---|
762 | [kPROPEOOHOH] PROPEOOH + OH -> H2O + PROPEO2 ; 1.9e-12 , 190 |
---|
763 | |
---|
764 | * DeMore,W.B.; Chemical kinetics and photochemical data for use in stratospheric modeling. Evaluation number 12, JPL Publication 97-4 , (1997) |
---|
765 | [kCH3CHOOH] CH3CHO + OH -> CH3CO3 + H2O ; 5.6e-12, 270 |
---|
766 | |
---|
767 | [kCH3CHONO3] CH3CHO + NO3 -> CH3CO3 + HNO3 ; 1.4e-12, -1860 |
---|
768 | [kCH3CO3NO] CH3CO3 + NO -> CH3O2 + CO2 + NO2 ; 5.3e-12, 360 |
---|
769 | [kCH3CO3NO3] CH3CO3 + NO3 -> CH3O2 + CO2 + NO2 ; 5.0e-12 |
---|
770 | [kCH3CO3HO2] CH3CO3 + HO2 -> 0.7*CH3COOOH + 0.3*CH3COOH + 0.3*O3 + 0.7*O2 ; 4.3e-13, 1040 |
---|
771 | [kCH3CO3CH3CO3] CH3CO3 + CH3CO3 -> 2.0*CH3O2 + 2.0*CO2 ; 2.3e-12, 530 |
---|
772 | |
---|
773 | *** Next reaction in 2 lines (products doubled and rate constant/2) |
---|
774 | [kCH3CO3CH3O21] CH3CO3 + CH3O2 -> 1.72*CH3O2 + 1.72*CH2O + 1.72*HO2 + 1.72*CO2 ; 6.5e-13, 640 |
---|
775 | [kCH3CO3CH3O22] CH3CO3 + CH3O2 -> 0.28*CH3COOH + 0.28*CH2O + 2.0*O2 ; 6.5e-13, 640 |
---|
776 | |
---|
777 | [kCH3COOOHOH] CH3COOOH + OH -> CH3CO3 + H2O ; 1.9e-12, 190 |
---|
778 | * === end of ethene & propene cycles === |
---|
779 | |
---|
780 | * ====================== |
---|
781 | * === isoprene cycle === now includes SOA production (0.2% molar yield, Claeys et al., 2004; added to ASPOMM) |
---|
782 | * ====================== |
---|
783 | * linear fit to all existing data, reduces rate coeff. |
---|
784 | [kISOPOH] ISOP + OH -> ISOPO2 + 0.002*ASPOMM ; 2.89e-11, 335 |
---|
785 | |
---|
786 | *** Next reaction in 3 lines (products tripled) |
---|
787 | * Treacy,J.; El Hag,M.; O'Farrell,D.; Sidebottom,H., 1992 |
---|
788 | * 20% increased |
---|
789 | [kISOPO31] ISOP + O3 -> 1.26*MACR+0.48*MVK+0.54*OH+0.15*C3H6 ; 3.12e-15, -1913 |
---|
790 | [kISOPO32] ISOP + O3 -> 1.26*CH2O+0.81*CO+0.27*HO2+1.32*O3OLSB ; 3.12e-15, -1913 |
---|
791 | [kISOPO33] ISOP + O3 -> 0.21*H2+0.45*CO2 ; 3.12e-15, -1913 |
---|
792 | |
---|
793 | [kISOPNO3] ISOP + NO3 -> ISOPNO3 ; 3.03e-12, -446 |
---|
794 | |
---|
795 | *** Next reaction in 2 lines (products doubled) |
---|
796 | [kISOPO2NO1] ISOPO2 + NO -> 0.808*MACR+0.708*MVK+1.216*CH2O+1.52*HO2 ; 1.35e-12, 360 |
---|
797 | [kISOPO2NO2] ISOPO2 + NO -> 1.76*NO2+0.24*ONITR+0.24*XO2 ; 1.35e-12, 360 |
---|
798 | |
---|
799 | *** Next reaction in 2 lines (products doubled) |
---|
800 | [kISOPO2NO31] ISOPO2 + NO3 -> 0.92*MACR+0.806*MVK+1.38*CH2O+1.728*HO2 ; 1.2e-12 |
---|
801 | [kISOPO2NO32] ISOPO2 + NO3 -> 2.0*NO2+0.272*XO2 ; 1.2e-12 |
---|
802 | |
---|
803 | *** Next reaction in 2 lines (products doubled) |
---|
804 | [kISOPO2HO21] ISOPO2 + HO2 -> 0.858*MVK+1.012*MACR+1.478*CH2O+1.734*HO2 ; 9.5e-14, 1300 |
---|
805 | [kISOPO2HO22] ISOPO2 + HO2 -> 2.0*XOOH+0.266*XO2 ; 9.5e-14, 1300 |
---|
806 | |
---|
807 | *** Next reaction in 2 lines (products doubled) |
---|
808 | [kISOPO2CH3O21] ISOPO2 + CH3O2 -> 0.41*MVK+0.702*MACR+1.82*CH2O+1.406*HO2 ; 6.65e-13 |
---|
809 | [kISOPO2CH3O22] ISOPO2 + CH3O2 -> 0.274*XO2+0.61*CH3OH ; 6.65e-13 |
---|
810 | |
---|
811 | *** Next reaction in 2 lines (products doubled) |
---|
812 | [kISOPO2CH3CO31] ISOPO2 + CH3CO3 -> 0.592*MVK+1.008*MACR+0.794*CH2O+1.16*HO2 ; 3.98e-12 |
---|
813 | [kISOPO2CH3CO32] ISOPO2 + CH3CO3 -> 0.396*XO2+0.55*CH3COOH+1.45*CH3O2+1.45*CO ; 3.98e-12 |
---|
814 | |
---|
815 | *** Next reaction in 2 lines (products doubled) |
---|
816 | [kISOPNO3NO1] ISOPNO3 + NO -> 2.412*NO2+1.588*HO2+0.144*CH2O+0.334*MACR ; 1.35e-12, 360 |
---|
817 | [kISOPNO3NO2] ISOPNO3 + NO -> 0.078*MVK+1.588*ONITR ; 1.35e-12, 360 |
---|
818 | |
---|
819 | *** Next reaction in 2 lines (products doubled) |
---|
820 | [kISOPNO3NO31] ISOPNO3 + NO3 -> 2.412*NO2+1.588*HO2+0.144*CH2O+0.334*MACR ; 1.2e-12 |
---|
821 | [kISOPNO3NO32] ISOPNO3 + NO3 -> 0.078*MVK+1.588*ONITR ; 1.2e-12 |
---|
822 | |
---|
823 | *** Next reaction in 2 lines (products doubled) |
---|
824 | [kISOPNO3HO21] ISOPNO3 + HO2 -> 2.0*XOOH+0.412*NO2+1.588*HO2+0.016*CH2O ; 9.5e-14, 1300 |
---|
825 | [kISOPNO3HO22] ISOPNO3 + HO2 -> 0.334*MACR+0.078*MVK+1.588*ONITR ; 9.5e-14, 1300 |
---|
826 | |
---|
827 | *** Next reaction in 2 lines (products doubled) |
---|
828 | [kISOPNO3CH3O21] ISOPNO3 + CH3O2 -> 0.12*NO2+1.422*HO2+1.394*CH2O+0.118*MACR ; 8.74549e-13 |
---|
829 | [kISOPNO3CH3O22] ISOPNO3 + CH3O2 -> 0.002*MVK+1.27*ONITR+0.61*CH3OH ; 8.74549e-13 |
---|
830 | * === end of isoprene cycle === |
---|
831 | |
---|
832 | * ========================== |
---|
833 | * === alpha-pinene cycle === |
---|
834 | * ========================== |
---|
835 | * 10% reduced |
---|
836 | [kAPINOH] APIN + OH -> APINO2; 2.0736e-11, 444 |
---|
837 | |
---|
838 | * APIN + O3 -> 0.125*O3OLSB + 0.56*OH + 0.56*APINO3 ; 1.01e-15, -732 |
---|
839 | * 15% increased |
---|
840 | * Now is above with SOA formation |
---|
841 | * [kAPINO3] APIN + O3 -> 0.125*O3OLSB + 0.56*OH + 0.56*APINO3 ; 1.1615e-15, -732 |
---|
842 | |
---|
843 | * Increased reactivity due to SOA: 1.19*1.59=1.8921 |
---|
844 | [kAPINNO3] APIN + NO3 -> APINO2 + NO2 ; 1.8921e-12, 490 |
---|
845 | [kAPINO2NO] APINO2 + NO -> NO2 + HO2 + PCHO ; 2.70e-12, 360 |
---|
846 | [kAPINO2NO3] APINO2 + NO3 -> NO2 + HO2 + PCHO ; 2.40e-12 |
---|
847 | [kAPINO2HO2] APINO2 + HO2 -> XOOH + HO2 + PCHO ; 1.9e-13, 1300 |
---|
848 | [kAPINO2CH3O2] APINO2 + CH3O2 -> 0.305*CH3OH + 1.085*CH2O + 0.39*PCHO + 0.39*HO2 ; 1.22e-13 |
---|
849 | |
---|
850 | *** Next reaction in 2 lines (products doubled) |
---|
851 | [kAPINO2CH3CO31] APINO2 + CH3CO3 -> 1.45*CO2+1.45*CH3O2+1.45*PCHO+1.45*HO2 ; 3.685e-13 |
---|
852 | [kAPINO2CH3CO32] APINO2 + CH3CO3 -> 0.55*CH3COOH ; 3.685e-13 |
---|
853 | |
---|
854 | [kAPINO3NO] APINO3 + NO -> 1.0*NO2 + 1.0*CO2 + 1.0*CH3COCH3 + 2.0*PROPEO2 ; 5.3e-12, 360 |
---|
855 | |
---|
856 | [kAPINO3NO3] APINO3 + NO3 -> 1.0*NO2 + 1.0*CO2 + 1.0*CH3COCH3 + 2.0*PROPEO2 ; 5.0e-12 |
---|
857 | |
---|
858 | [kAPINO3HO2] APINO3 + HO2 -> 0.3*O3+0.3*CH3COOH+0.7*CH3COOOH+0.7*O2 ; 4.3e-13, 1040 |
---|
859 | |
---|
860 | *** Next reaction in 2 lines (products doubled) |
---|
861 | [kAPINO3CH3O21] APINO3 + CH3O2 -> 0.67*CH2O+2.0*CO2+1.33*CH2O+1.33*HO2 ; 2.26e-12 |
---|
862 | [kAPINO3CH3O22] APINO3 + CH3O2 -> 1.33*CH3COCH3+2.66*PROPEO2 ; 2.26e-12 |
---|
863 | |
---|
864 | [kAPINO3CH3CO3] APINO3 + CH3CO3 -> 2.0*CO2 + 1.0*CH3O2 + 1.0*CH3COCH3 + 2.0*PROPEO2 ;4.6e-12, 530 |
---|
865 | |
---|
866 | [kAPINO3APINO3] APINO3 + APINO3 -> 2.0*CO2 + 2.0*CH3COCH3 + 4.0*PROPEO2 ; 2.3e-12, 530 |
---|
867 | |
---|
868 | * === end of alpha-pinene cycle === |
---|
869 | |
---|
870 | * ================================================ |
---|
871 | * === oxidation cycle of organic intermediates === |
---|
872 | * ================================================ |
---|
873 | [kMACROH] MACR + OH -> 0.5*MACRO2 + 0.5*MCO3 + 0.5*H2O ; 1.86e-11, 175 |
---|
874 | |
---|
875 | *** Next reaction in 2 lines (products trippled) |
---|
876 | [kMACRO31] MACR + O3 -> 1.6*CH3COCHO + 0.26*HO2 + 0.74*CO + 0.2*H2 ; 6.795e-16, -2112 |
---|
877 | [kMACRO32] MACR + O3 -> 0.68*CH2O + 0.4*OH + 0.28*CO2 + 0.7*O3OLSB ; 6.795e-16, -2112 |
---|
878 | |
---|
879 | [kMVKOH] MVK + OH -> MACRO2 ; 2.67e-12, 452 |
---|
880 | |
---|
881 | *** Next reaction in 2 lines (products trippled)) |
---|
882 | [kMVKO31] MVK + O3 -> 0.1*CH2O + 1.9*CH3COCHO + 0.16*OH + 0.3*HO2 ; 3.75495e-16, -1521 |
---|
883 | [kMVKO32] MVK + O3 -> 0.88*CO + 0.32*CO2 + 0.7*O3OLSB + 0.24*H2 ; 3.75495e-16, -1521 |
---|
884 | |
---|
885 | *** Next reaction in 2 lines (products doubled) |
---|
886 | [kMACRO2NO1] MACRO2 + NO -> 0.03*ONITR+1.97*NO2+1.97*HO2+0.316*CH2O ; 1.35e-12, 360 |
---|
887 | [kMACRO2NO2] MACRO2 + NO -> 0.316*CH3COCHO+1.656*CO+1.656*CH3COCHO ; 1.35e-12, 360 |
---|
888 | |
---|
889 | *** Next reaction in 2 lines (products doubled) |
---|
890 | [kMACRO2NO31] MACRO2 + NO3 -> 2.0*NO2+2.0*HO2+0.32*CH2O+0.32*CH3COCHO ; 1.2e-12 |
---|
891 | [kMACRO2NO32] MACRO2 + NO3 -> 1.68*CO+1.68*CH3COCHO ; 1.2e-12 |
---|
892 | |
---|
893 | [kMACRO2HO2] MACRO2 + HO2 -> MACROOH ; 1.9e-13, 1300 |
---|
894 | |
---|
895 | *** Next reaction in 2 lines (products doubled) |
---|
896 | [kMACRO2CH3O21] MACRO2 + CH3O2 -> 1.832*HO2+2.126*CH2O+0.916*CO+0.916*CH3COCHO ; 2.0644e-13 |
---|
897 | [kMACRO2CH3O22] MACRO2 + CH3O2 -> 0.458*CH3OH+0.916*CH3CHO ; 2.0644e-13 |
---|
898 | |
---|
899 | *** Next reaction in 2 lines (products trippled) |
---|
900 | [kMACRO2CH3CO31] MACRO2 + CH3CO3 -> 1.588*CO2 + 1.588*CH3O2 + 0.5*CO + 1.588*HO2 ; 1.2375e-12 |
---|
901 | [kMACRO2CH3CO32] MACRO2 + CH3CO3 -> 1.588*CH3COCHO + 0.412*CH3COOH + 0.824*CH3CHO + 1.088*CH2O ; 1.2375e-12 |
---|
902 | |
---|
903 | [kMACROOHOH] MACROOH + OH -> H2O + MACRO2 ; 1.9e-12, 190 |
---|
904 | [kMCO3NO] MCO3 + NO -> NO2 + CH2O + CH3CO3 ; 5.3e-12, 360 |
---|
905 | [kMCO3NO3] MCO3 + NO3 -> NO2 + CH2O + CH3CO3 ; 5.0e-12 |
---|
906 | [kMCO3HO2] MCO3 + HO2 -> 0.3*O3+0.3*CH3COOH+0.7*CH3COOOH+0.7*O2 ; 4.3e-13, 1040 |
---|
907 | |
---|
908 | [kMCO3CH3O2] MCO3 + CH3O2 -> 1.665*CH2O + 0.665*HO2 + 0.665*CH3CO3 + 0.665*CO2 ; 4.52e-12 |
---|
909 | |
---|
910 | [kMCO3CH3CO3] MCO3 + CH3CO3 -> 2.0*CO2 + 1.0*CH3O2 + 1.0*CH2O + 1.0*CH3CO3 ; 4.6e-12, 530 |
---|
911 | |
---|
912 | [kMCO3MCO3] MCO3 + MCO3 -> 2.0*CO2 + 2.0*CH2O + 2.0*CH3CO3 ; 2.3e-12, 530 |
---|
913 | |
---|
914 | * Tyndall,G.S. et al.; Int. J. Chem. Kinet. 27, 1009-1020 (1995) |
---|
915 | [kCH3COCHOOH] CH3COCHO + OH -> CH3CO3 + CO + H2O ; 8.4e-13, 830 |
---|
916 | |
---|
917 | [kCH3COCHONO3] CH3COCHO + NO3 -> HNO3 + CO + CH3CO3 ; 1.4e-12, -1860 |
---|
918 | [kPCHOOH] PCHO + OH -> PCO3 + H2O ; 9.1e-11 |
---|
919 | [kPCHONO3] PCHO + NO3 -> PCO3 + HNO3 ; 5.4e-14 |
---|
920 | |
---|
921 | [kPCO3NO] PCO3 + NO -> 1.0*NO2 + 1.0*CO2 + 1.0*XO2 + 1.0*PROPEO2 ; 5.3e-12, 360 |
---|
922 | |
---|
923 | [kPCO3NO3] PCO3 + NO3 -> 1.0*NO2 + 1.0*CO2 + 1.0*XO2 + 1.0*PROPEO2 ; 5.0e-12 |
---|
924 | |
---|
925 | [kPCO3HO2] PCO3 + HO2 -> 0.3*O3+0.7*O2+0.3*CH3COOH+0.7*CH3COOOH ; 4.3e-13, 1040 |
---|
926 | [kPCO3CH3O2] PCO3 + CH3O2 -> CH2O + 0.665*HO2 + 0.665*XO2 + 0.665*PROPEO2 ; 4.52e-12 |
---|
927 | |
---|
928 | [kPCO3CH3CO3] PCO3 + CH3CO3 -> 2.0*CO2 + 1.0*PROPEO2 + 1.0*XO2 + 1.0*CH3O2 ; 4.6e-12, 530 |
---|
929 | |
---|
930 | [kPCO3PCO3] PCO3 + PCO3 -> 2.0*CO2 + 2.0*PROPEO2 + 2.0*XO2 ; 2.3e-12, 530 |
---|
931 | * === end of organic intermediates === |
---|
932 | |
---|
933 | * ======================== |
---|
934 | * === organic nitrates === |
---|
935 | * ======================== |
---|
936 | *** Next reaction in 2 lines (products doubled) |
---|
937 | [kONITUOH1] ONITU + OH -> 1.388*ONITUO2+0.5*HNO3+0.5*HO2+0.6*CH3COCH3 ; 9.15e-13 |
---|
938 | [kONITUOH2] ONITU + OH -> 0.1*NO2 ; 9.15e-13 |
---|
939 | |
---|
940 | *** Next reaction in 2 lines (products doubled) |
---|
941 | [kONITUO2NO1] ONITUO2 + NO -> 2.588*NO2+0.8*HO2+0.79*XO2+1.412*ONITR ; 1.35e-12, 360 |
---|
942 | [kONITUO2NO2] ONITUO2 + NO -> 0.232*CH2O+0.772*CH3CHO+0.418*MEK ; 1.35e-12, 360 |
---|
943 | |
---|
944 | *** Next reaction in 2 lines (products doubled) |
---|
945 | [kONITUO2NO31] ONITUO2 + NO3 -> 2.588*NO2+0.8*HO2+0.79*XO2+1.412*ONITR ; 1.2e-12 |
---|
946 | [kONITUO2NO32] ONITUO2 + NO3 -> 0.232*CH2O+0.772*CH3CHO+0.418*MEK ; 1.2e-12 |
---|
947 | |
---|
948 | [kONITUO2HO2] ONITUO2 + HO2 -> 0.7*ONITR+0.3*ONITUO2 ; 1.9e-13, 1300 |
---|
949 | |
---|
950 | [kONITROH] ONITR + OH -> MCO3 + 0.75*HNO3 + 0.25*NO2 + 0.25*H2O; 1.5e-11 |
---|
951 | [kONITRNO3] ONITR + NO3 -> MCO3 + 0.4*HNO3 + 0.8*NO2 + 0.5*NO; 1.4e-12, -1860 |
---|
952 | * === end of organic nitrates === |
---|
953 | |
---|
954 | * ================================= |
---|
955 | * === methyl-ethyl-ketone cycle === |
---|
956 | * ================================= |
---|
957 | *** Next reaction in 2 lines (products doubled) |
---|
958 | [kMEKO2NO1] MEKO2 + NO -> 2.0*NO2+2.658*CH3CHO+1.2*CH3CO3+0.14*CH2O ; 1.35e-12, 360 |
---|
959 | [kMEKO2NO2] MEKO2 + NO -> 0.8*HO2+0.394*MEK ; 1.35e-12, 360 |
---|
960 | |
---|
961 | *** Next reaction in 2 lines (products doubled) |
---|
962 | [kMEKO2NO31] MEKO2 + NO3 -> 2.0*NO2+2.658*CH3CHO+1.2*CH3CO3+0.14*CH2O ; 1.2e-12 |
---|
963 | [kMEKO2NO32] MEKO2 + NO3 -> 0.8*HO2+0.394*MEK ; 1.2e-12 |
---|
964 | |
---|
965 | [kMEKO2HO2] MEKO2 + HO2 -> MEKOOH ; 1.9e-13, 1300 |
---|
966 | |
---|
967 | *** Next reaction in 2 lines (products doubled) |
---|
968 | [kMEKO2CH3O21] MEKO2 + CH3O2 -> 0.61*CH3OH+1.398*HO2+1.5*CH2O+0.16*CH3CO3 ; 4.882e-13 |
---|
969 | [kMEKO2CH3O22] MEKO2 + CH3O2 -> 0.59*MEK+0.084*CH3COCHO+1.29*CH3CHO ; 4.882e-13 |
---|
970 | |
---|
971 | [kMEKOOHOH] MEKOOH + OH -> H2O + MEKO2; 1.9e-12, 190 |
---|
972 | * === end of methyl-ethyl-ketone cycle === |
---|
973 | |
---|
974 | * =================================== |
---|
975 | * === lumped alkene species cycle === |
---|
976 | * =================================== |
---|
977 | [kALKENOH] ALKEN + OH -> ALKENO2 ; 9.19e-12, -522.22 |
---|
978 | |
---|
979 | *** Next reaction in 3 lines (products tripled) |
---|
980 | [kALKENO31] ALKEN + O3 -> 2.7*CH3CHO + 0.27*CH3COCH3 + 1.26*OH + 0.84*O3OLSB ; 1.64e-15, -1054.84 |
---|
981 | [kALKENO32] ALKEN + O3 -> 0.69*ALKENO2 + 0.24*CH4 + 0.06*C2H6 + 0.9*CO ; 1.64e-15, -1054.84 |
---|
982 | [kALKENO33] ALKEN + O3 -> 0.03*CH3OH + 1.02*CH3O2 ; 1.64e-15, -1054.84 |
---|
983 | |
---|
984 | |
---|
985 | [kALKENNO3] ALKEN + NO3 -> ALKENO2 + NO2 ; 3.95e-12, -327.93 |
---|
986 | |
---|
987 | *** Next reaction in 2 lines (products doubled) |
---|
988 | [kALKENO2NO1] ALKENO2 + NO -> 0.068*ONITU+1.932*NO2+1.932*HO2+0.812*CH2O ; 1.35e-12, 360 |
---|
989 | [kALKENO2NO2] ALKENO2 + NO -> 3.332*CH3CHO+0.76*CH3COCH3 ; 1.35e-12, 360 |
---|
990 | |
---|
991 | *** Next reaction in 2 lines (products doubled) |
---|
992 | [kALKENO2NO31] ALKENO2 + NO3 -> 2.0*NO2+2.0*HO2+0.84*CH2O+1.448*CH3CHO ; 1.2e-12, 360 |
---|
993 | [kALKENO2NO32] ALKENO2 + NO3 -> 0.786*CH3COCH3 ; 1.2e-12, 360 |
---|
994 | |
---|
995 | [kALKENO2HO2] ALKENO2 + HO2 -> ALKENOOH ; 1.9e-13, 1300 |
---|
996 | |
---|
997 | *** Next reaction in 2 lines (products doubled) |
---|
998 | [kALKENO2CH3O21] ALKENO2 + CH3O2 -> 0.61*CH3OH+0.78*HO2+1.39*CH2O+0.78*HO2 ; 6.1e-14 |
---|
999 | [kALKENO2CH3O22] ALKENO2 + CH3O2 -> 0.128*CH2O+0.53*CH3CHO+0.12*CH3COCH3+0.61*CH3COCHO ; 6.1e-14 |
---|
1000 | |
---|
1001 | [kALKENOOHOH] ALKENOOH + OH -> H2O + ALKENO2 ; 1.9e-12, 190 |
---|
1002 | * === end of lumped alkene species cycle === |
---|
1003 | |
---|
1004 | * =================================== |
---|
1005 | * === lumped alkane species cycle === |
---|
1006 | * =================================== |
---|
1007 | *** Next reaction in 3 lines (products tripled) |
---|
1008 | [kALKANO2NO1] ALKANO2 + NO -> 0.021*CH2O+1.086*CH3CHO+0.867*CH3COCH3+1.236*MEK ; 9.0e-13, 360 |
---|
1009 | [kALKANO2NO2] ALKANO2 + NO -> 0.246*CH3O2+0.804*XO2+2.397*NO2+1.347*HO2 ; 9.0e-13, 360 |
---|
1010 | [kALKANO2NO3] ALKANO2 + NO -> 0.6*ONITU ; 9.0e-13, 360 |
---|
1011 | |
---|
1012 | *** Next reaction in 2 lines (products doubled) |
---|
1013 | [kALKANO2NO31] ALKANO2 + NO3 -> 2.0*NO2+1.124*HO2+0.672*XO2+0.202*CH3O2 ; 1.2e-12 |
---|
1014 | [kALKANO2NO32] ALKANO2 + NO3 -> 1.034*MEK+0.002*CH2O+0.908*CH3CHO ; 1.2e-12 |
---|
1015 | |
---|
1016 | [kALKANO2HO2] ALKANO2 + HO2 -> ALKANOOH ; 1.9e-13, 1300 |
---|
1017 | |
---|
1018 | *** Next reaction in 2 lines (products doubled) |
---|
1019 | [kALKANO2CH3O21] ALKANO2 + CH3O2 -> 0.61*CH3OH+1.252*HO2+1.392*CH2O+0.63*MEK ; 1.88262e-13 |
---|
1020 | [kALKANO2CH3O22] ALKANO2 + CH3O2 -> 0.28*XO2+0.024*CH3O2+0.09*CH3COCH3+0.884*CH3CHO ; 1.88262e-13 |
---|
1021 | |
---|
1022 | [kALKANOOHOH] ALKANOOH + OH -> H2O + ALKANO2 ; 1.9e-12, 190 |
---|
1023 | * === end of lumped alkane species cycle === |
---|
1024 | |
---|
1025 | * ===================================== |
---|
1026 | * === lumped aromatic species cycle === |
---|
1027 | * ===================================== |
---|
1028 | * For SOA species, factors 0.032 and 0.116 are the mass based yields 0.049 and 0.178 |
---|
1029 | * corrected based on molecular weights, 97.80/150 |
---|
1030 | [kAROMOH] AROM + OH -> 0.77*AROMO2+0.212*HO2+0.032*ARp1g+0.116*ARp2g ; 1.01e-11, 58.45 |
---|
1031 | |
---|
1032 | *** Next reaction in 2 lines (products doubled) |
---|
1033 | [kAROMO2NO1] AROMO2 + NO -> 2.0*NO2+3.316*HO2+0.846*CH3COCHO+1.316*CO ; 1.35e-12, 360 |
---|
1034 | [kAROMO2NO2] AROMO2 + NO -> 1.316*CH3CO3 ; 1.35e-12, 360 |
---|
1035 | |
---|
1036 | *** Next reaction in 2 lines (products doubled) |
---|
1037 | [kAROMO2NO31] AROMO2 + NO3 -> 2.0*NO2+3.316*HO2+0.846*CH3COCHO+1.316*CO ; 1.2e-12 |
---|
1038 | [kAROMO2NO32] AROMO2 + NO3 -> 1.316*CH3CO3 ; 1.2e-12 |
---|
1039 | |
---|
1040 | [kAROMO2HO2] AROMO2 + HO2 -> AROMOOH ; 1.9e-13, 1300 |
---|
1041 | |
---|
1042 | *** Next reaction in 2 lines (products doubled) |
---|
1043 | [kAROMO2CH3O21] AROMO2 + CH3O2 -> 0.61*CH3OH+1.83*HO2+1.39*CH2O+0.174*CH3COCHO ; 1.155e-13 |
---|
1044 | [kAROMO2CH3O22] AROMO2 + CH3O2 -> 0.27*CO+0.27*CH3CO3 ; 1.155e-13 |
---|
1045 | |
---|
1046 | [kAROMOOHOHAROMO] AROMOOH + OH -> H2O + AROMO2 ; 1.9e-12, 190 |
---|
1047 | * === end of lumped aromatic species cycle === |
---|
1048 | |
---|
1049 | * ===================================== |
---|
1050 | * === extra organic peroxy radicals === |
---|
1051 | * ===================================== |
---|
1052 | [kXO2NO] XO2 + NO -> NO2 + HO2 ; 2.7e-12, 360 |
---|
1053 | [kXO2NO3] XO2 + NO3 -> NO2 + HO2 ; 2.4e-12 |
---|
1054 | [kXO2HO2] XO2 + HO2 -> XOOH ; 1.9e-13, 1300 |
---|
1055 | [kXO2CH3O2] XO2 + CH3O2 -> 0.305*CH3OH + 0.39*HO2 + 0.695*CH2O ; 1.22e-13 |
---|
1056 | [kXO2CH3CO3] XO2 + CH3CO3 -> 0.275*CH3COOH + 0.725*CO2 + 0.725*CH3O2 ; 7.37e-13 |
---|
1057 | [kXOOHOHXO2] XOOH + OH -> H2O + XO2 ; 1.9e-12, 190 |
---|
1058 | * === end of extra organic peroxy radicals === |
---|
1059 | |
---|
1060 | * other reactions (mostly for testing) |
---|
1061 | * N + NO2 -> N2O + O ; 5.8e-12, 220 |
---|
1062 | |
---|
1063 | * ========================================================= |
---|
1064 | * === end of section with Arrhenius type rate constants === |
---|
1065 | * ========================================================= |
---|
1066 | |
---|
1067 | |
---|
1068 | [kH2SOH] H2S + OH -> SO2 + HO2 ; 6.e-12, -75. |
---|
1069 | [kDMSOHCH2O] DMS + OH -> SO2 + 2 CH2O ; 9.6e-12, -234. |
---|
1070 | [kDMSNO3] DMS + NO3 -> SO2 +NO2 + 2 CH2O ; 1.9e-13,500 |
---|
1071 | [kDMSOOH] DMSO + OH -> 0.6*SO2 + 0.4*ASMSAM + 1.5*CH2O ; 5.8e-11, 0. |
---|
1072 | [kAIBCM] AIBCM -> ASBCM ; 9.645e-06 |
---|
1073 | [kAIPOMM] AIPOMM -> ASPOMM ; 9.645e-06 |
---|
1074 | [kAIN] AIN -> ASN ; 9.645e-06 |
---|
1075 | |
---|
1076 | * PLUME fuel tracers |
---|
1077 | [kCAIRFUEL] CAIRFUEL -> ; 1.38889e-4 |
---|
1078 | [kMAIRFUEL] MAIRFUEL -> ; 1.38889e-4 |
---|
1079 | |
---|
1080 | * see usrrxt.F for these reactions |
---|
1081 | [kCAIRFUELNO] CAIRFUEL -> CAIRFUEL + NO |
---|
1082 | [kMAIRFUELNO] MAIRFUEL -> MAIRFUEL + NO |
---|
1083 | [kCAIRFUELO31] CAIRFUEL -> CAIRFUEL + O3 |
---|
1084 | [kMAIRFUELO31] MAIRFUEL -> MAIRFUEL + O3 |
---|
1085 | [kCAIRFUELO32] CAIRFUEL + O3 -> CAIRFUEL |
---|
1086 | [kMAIRFUELO32] MAIRFUEL + O3 -> MAIRFUEL |
---|
1087 | [kCAIRFUELHNO3] CAIRFUEL -> CAIRFUEL + HNO3 |
---|
1088 | [kMAIRFUELHNO3] MAIRFUEL -> MAIRFUEL + HNO3 |
---|
1089 | |
---|
1090 | * New set of gas phase reactions for NH3/NH4/NO3. DH. |
---|
1091 | |
---|
1092 | [kNH3OH] NH3 + OH -> NH2 + H2O ; 1.7e-12, -710. |
---|
1093 | [kNH3O1D] NH3 + O1D -> NH2 + OH ; 2.5e-10 |
---|
1094 | [kNH2NO2] NH2 + NO2 -> N2O + H2O ; 2.1e-12, 650. |
---|
1095 | [kNH2HO2] NH2 + HO2 -> NH3 + O2 ; 3.4e-11 |
---|
1096 | [kNH2NO] NH2 + NO -> N2 + H2O ; 4.0e-12, 450. |
---|
1097 | [kNH2O3] NH2 + O3 -> NH2O + O2 ; 4.3e-12, -930. |
---|
1098 | [kNH2O2] NH2 + O2 -> NO + H2O ; 6.0e-21 |
---|
1099 | [kNH2OO3] NH2O + O3 -> NH2 + 2 O2 ; 4.3e-12, -930. |
---|
1100 | [kNH2ONO] NH2O + NO -> NH2 + NO2 ; 4.0e-12, 450. |
---|
1101 | |
---|
1102 | * Second set of heterogeneous reactions. DH. |
---|
1103 | |
---|
1104 | * On sulfates |
---|
1105 | [kNH3SO4] NH3 -> ASNH4M |
---|
1106 | |
---|
1107 | * On seasalt |
---|
1108 | [kN2O5SS] N2O5 -> |
---|
1109 | [kHNO3SS1] HNO3 -> CSNO3M |
---|
1110 | [kHNO3SS2] HNO3 -> CSNO3M |
---|
1111 | [kNO2SS] NO2 -> 0.5*HNO3+0.5*HNO2 |
---|
1112 | [kNO3SS] NO3 -> HNO3 |
---|
1113 | [kHO2SS] HO2 -> 0.5*H2O2 + 0.5*O2 |
---|
1114 | [kO3SS] O3 -> |
---|
1115 | [kSO2SS] SO2 -> CSSO4M |
---|
1116 | |
---|
1117 | * On dust |
---|
1118 | [kN2O5DUST] N2O5 -> 2 * HNO3 |
---|
1119 | [kNO2DUST] NO2 -> 0.5*HNO3+0.5*HNO2 |
---|
1120 | [kNO3DUST] NO3 -> HNO3 |
---|
1121 | [kHO2DUST] HO2 -> 0.5*H2O2 + 0.5*O2 |
---|
1122 | [kO3DUST] O3 -> |
---|
1123 | [kSO2DUST] SO2 -> CSSO4M |
---|
1124 | [kHNO3DUST] HNO3 -> CINO3M |
---|
1125 | |
---|
1126 | * On carbonaceaous aerosols |
---|
1127 | [kN2O5BC] N2O5 -> 2 * HNO3 |
---|
1128 | [kNO2BC] NO2 -> HNO2 |
---|
1129 | [kNO3BC] NO3 -> HNO3 |
---|
1130 | [kHO2BC] HO2 -> 0.5*H2O2 + 0.5*O2 |
---|
1131 | [kO3BC] O3 -> |
---|
1132 | [kSO2BC] SO2 -> |
---|
1133 | [kHNO3BC] HNO3 -> HNO2 |
---|
1134 | |
---|
1135 | * Note the following reactions do not appear in this list but are hard coded in INCA since they involve |
---|
1136 | * equilibrium with the aqueous phase. DH. |
---|
1137 | * |
---|
1138 | * SO2 + O3 -> ASSO4M |
---|
1139 | * SO2 + H2O2 -> ASSO4M |
---|
1140 | * NH3 + HNO3 -> ASNH4M + ASNO3M |
---|
1141 | |
---|
1142 | Endent |
---|
1143 | |
---|
1144 | Heterogeneous |
---|
1145 | HNO3 |
---|
1146 | H2O2 |
---|
1147 | HNO2 |
---|
1148 | HNO4 |
---|
1149 | CH3OOH |
---|
1150 | CH3OH |
---|
1151 | CH2O |
---|
1152 | C2H5OH |
---|
1153 | CH3CHO |
---|
1154 | CH3COOH |
---|
1155 | CH3COOOH |
---|
1156 | CH3COCHO |
---|
1157 | CH3COCH3 |
---|
1158 | C2H5OOH |
---|
1159 | MVK |
---|
1160 | MEK |
---|
1161 | PAN |
---|
1162 | ONITR |
---|
1163 | ONITU |
---|
1164 | |
---|
1165 | C3H7OOH |
---|
1166 | PROPEOOH |
---|
1167 | PROPAOOH |
---|
1168 | PCHO |
---|
1169 | MACROOH |
---|
1170 | MEKOOH |
---|
1171 | ALKANOOH |
---|
1172 | ALKENOOH |
---|
1173 | AROMOOH |
---|
1174 | XOOH |
---|
1175 | |
---|
1176 | SO2 |
---|
1177 | H2S |
---|
1178 | DMS |
---|
1179 | DMSO |
---|
1180 | NH3 |
---|
1181 | |
---|
1182 | ASSO4M |
---|
1183 | ASNH4M |
---|
1184 | ASNO3M |
---|
1185 | CSNO3M |
---|
1186 | CINO3M |
---|
1187 | |
---|
1188 | APp1g |
---|
1189 | APp2g |
---|
1190 | ARp1g |
---|
1191 | ARp2g |
---|
1192 | |
---|
1193 | Pb210 |
---|
1194 | Endent |
---|
1195 | |
---|
1196 | Ext Forcing |
---|
1197 | NO |
---|
1198 | O3L |
---|
1199 | COLD |
---|
1200 | H2 |
---|
1201 | CAIRFUEL |
---|
1202 | MAIRFUEL |
---|
1203 | SO2 |
---|
1204 | ASBCM |
---|
1205 | AIBCM |
---|
1206 | ASPOMM |
---|
1207 | AIPOMM |
---|
1208 | ASSO4M |
---|
1209 | ASN |
---|
1210 | AIN |
---|
1211 | |
---|
1212 | N2O |
---|
1213 | CH4 |
---|
1214 | CO |
---|
1215 | MCF |
---|
1216 | CH3OH |
---|
1217 | C2H5OH |
---|
1218 | C2H6 |
---|
1219 | C3H8 |
---|
1220 | ALKAN |
---|
1221 | C2H4 |
---|
1222 | C3H6 |
---|
1223 | C2H2 |
---|
1224 | ALKEN |
---|
1225 | AROM |
---|
1226 | CH2O |
---|
1227 | CH3CHO |
---|
1228 | CH3COCH3 |
---|
1229 | MEK |
---|
1230 | MVK |
---|
1231 | MACR |
---|
1232 | CH3COOH |
---|
1233 | ISOP |
---|
1234 | APIN |
---|
1235 | NH3 |
---|
1236 | H2S |
---|
1237 | |
---|
1238 | Endent |
---|
1239 | |
---|
1240 | ENDPAR |
---|
1241 | |
---|
1242 | |
---|
1243 | TRANSPORT |
---|
1244 | |
---|
1245 | hor-advect |
---|
1246 | |
---|
1247 | O3, O, O1D, Rn222, Pb210 |
---|
1248 | MCF, O3I, O3S, H2 |
---|
1249 | H2O2, N2O, NO |
---|
1250 | NO2, NO3, HNO2 |
---|
1251 | HNO3, HNO4, N2O5 |
---|
1252 | CH4 |
---|
1253 | CO,CH3OOH, CH3OH |
---|
1254 | CH2O, C2H6, C2H4 |
---|
1255 | C3H8, C3H6,C2H2 |
---|
1256 | ISOP, APIN |
---|
1257 | C2H5OH, CH3CHO |
---|
1258 | CH3COOH, CH3COOOH |
---|
1259 | CH3COCHO |
---|
1260 | CH3COCH3, C2H5OOH |
---|
1261 | C3H7OOH, PROPEOOH |
---|
1262 | PROPAOOH, PAN, MPAN |
---|
1263 | MACR, MVK |
---|
1264 | O3OLSB, MEK, PCHO |
---|
1265 | ISOPNO3, APINO3 |
---|
1266 | APINPAN, PCO3PAN |
---|
1267 | ONITU, ONITR |
---|
1268 | ALKAN, ALKEN, AROM |
---|
1269 | MACROOH, MEKOOH |
---|
1270 | ALKANOOH, ALKENOOH |
---|
1271 | AROMOOH, XOOH |
---|
1272 | |
---|
1273 | SO2, H2S, DMS, DMSO |
---|
1274 | CIDUSTM, CIN |
---|
1275 | AIBCM, AIPOMM, AIN |
---|
1276 | CSSSM, CSSO4M |
---|
1277 | CSMSAM, CSN |
---|
1278 | ASSSM, ASBCM, ASPOMM |
---|
1279 | ASSO4M, ASMSAM |
---|
1280 | ASN, SSSSM, SSN |
---|
1281 | |
---|
1282 | CAIRFUEL |
---|
1283 | MAIRFUEL |
---|
1284 | O3L |
---|
1285 | COLD |
---|
1286 | |
---|
1287 | * Stratospheric Version |
---|
1288 | CH3 |
---|
1289 | HCO |
---|
1290 | |
---|
1291 | NH3, NH2, NH2O |
---|
1292 | CINO3M, CSNO3M |
---|
1293 | ASNH4M, ASNO3M |
---|
1294 | |
---|
1295 | APp1g, APp2g |
---|
1296 | ARp1g, ARp2g |
---|
1297 | ASAPp1a, ASAPp2a |
---|
1298 | ASARp1a, ASARp2a |
---|
1299 | |
---|
1300 | * All |
---|
1301 | endlst |
---|
1302 | |
---|
1303 | ver-advect |
---|
1304 | |
---|
1305 | O3, O, O1D, Rn222, Pb210 |
---|
1306 | MCF, O3I, O3S, H2 |
---|
1307 | H2O2, N2O, NO |
---|
1308 | NO2, NO3, HNO2 |
---|
1309 | HNO3, HNO4, N2O5 |
---|
1310 | CH4 |
---|
1311 | CO,CH3OOH, CH3OH |
---|
1312 | CH2O, C2H6, C2H4 |
---|
1313 | C3H8, C3H6,C2H2 |
---|
1314 | ISOP, APIN |
---|
1315 | C2H5OH, CH3CHO |
---|
1316 | CH3COOH, CH3COOOH |
---|
1317 | CH3COCHO |
---|
1318 | CH3COCH3, C2H5OOH |
---|
1319 | C3H7OOH, PROPEOOH |
---|
1320 | PROPAOOH, PAN, MPAN |
---|
1321 | MACR, MVK |
---|
1322 | O3OLSB, MEK, PCHO |
---|
1323 | ISOPNO3, APINO3 |
---|
1324 | APINPAN, PCO3PAN |
---|
1325 | ONITU, ONITR |
---|
1326 | ALKAN, ALKEN, AROM |
---|
1327 | MACROOH, MEKOOH |
---|
1328 | ALKANOOH, ALKENOOH |
---|
1329 | AROMOOH, XOOH |
---|
1330 | |
---|
1331 | SO2, H2S, DMS, DMSO |
---|
1332 | CIDUSTM, CIN |
---|
1333 | AIBCM, AIPOMM, AIN |
---|
1334 | CSSSM, CSSO4M |
---|
1335 | CSMSAM, CSN |
---|
1336 | ASSSM, ASBCM, ASPOMM |
---|
1337 | ASSO4M, ASMSAM |
---|
1338 | ASN, SSSSM, SSN |
---|
1339 | |
---|
1340 | CAIRFUEL |
---|
1341 | MAIRFUEL |
---|
1342 | O3L |
---|
1343 | COLD |
---|
1344 | |
---|
1345 | * Stratospheric Version |
---|
1346 | CH3 |
---|
1347 | HCO |
---|
1348 | NH3, NH2, NH2O |
---|
1349 | CINO3M, CSNO3M |
---|
1350 | ASNH4M, ASNO3M |
---|
1351 | |
---|
1352 | APp1g, APp2g |
---|
1353 | ARp1g, ARp2g |
---|
1354 | ASAPp1a, ASAPp2a |
---|
1355 | ASARp1a, ASARp2a |
---|
1356 | |
---|
1357 | * All |
---|
1358 | endlst |
---|
1359 | |
---|
1360 | convection |
---|
1361 | |
---|
1362 | O3, O, O1D, Rn222, Pb210 |
---|
1363 | MCF, O3I, O3S, H2 |
---|
1364 | H2O2, N2O, NO |
---|
1365 | NO2, NO3, HNO2 |
---|
1366 | HNO3, HNO4, N2O5 |
---|
1367 | CH4 |
---|
1368 | CO,CH3OOH, CH3OH |
---|
1369 | CH2O, C2H6, C2H4 |
---|
1370 | C3H8, C3H6,C2H2 |
---|
1371 | ISOP, APIN |
---|
1372 | C2H5OH, CH3CHO |
---|
1373 | CH3COOH, CH3COOOH |
---|
1374 | CH3COCHO |
---|
1375 | CH3COCH3, C2H5OOH |
---|
1376 | C3H7OOH, PROPEOOH |
---|
1377 | PROPAOOH, PAN, MPAN |
---|
1378 | MACR, MVK |
---|
1379 | O3OLSB, MEK, PCHO |
---|
1380 | ISOPNO3, APINO3 |
---|
1381 | APINPAN, PCO3PAN |
---|
1382 | ONITU, ONITR |
---|
1383 | ALKAN, ALKEN, AROM |
---|
1384 | MACROOH, MEKOOH |
---|
1385 | ALKANOOH, ALKENOOH |
---|
1386 | AROMOOH, XOOH |
---|
1387 | |
---|
1388 | SO2, H2S, DMS, DMSO |
---|
1389 | CIDUSTM, CIN |
---|
1390 | AIBCM, AIPOMM, AIN |
---|
1391 | CSSSM, CSSO4M |
---|
1392 | CSMSAM, CSN |
---|
1393 | ASSSM, ASBCM, ASPOMM |
---|
1394 | ASSO4M, ASMSAM |
---|
1395 | ASN, SSSSM, SSN |
---|
1396 | |
---|
1397 | CAIRFUEL |
---|
1398 | MAIRFUEL |
---|
1399 | O3L |
---|
1400 | COLD |
---|
1401 | |
---|
1402 | * Stratospheric Version |
---|
1403 | CH3 |
---|
1404 | HCO |
---|
1405 | NH3, NH2, NH2O |
---|
1406 | CINO3M, CSNO3M |
---|
1407 | ASNH4M, ASNO3M |
---|
1408 | |
---|
1409 | APp1g, APp2g |
---|
1410 | ARp1g, ARp2g |
---|
1411 | ASAPp1a, ASAPp2a |
---|
1412 | ASARp1a, ASARp2a |
---|
1413 | |
---|
1414 | * All |
---|
1415 | endlst |
---|
1416 | |
---|
1417 | pblayer |
---|
1418 | |
---|
1419 | O3, O, O1D, Rn222, Pb210 |
---|
1420 | MCF, O3I, O3S, H2 |
---|
1421 | H2O2, N2O, NO |
---|
1422 | NO2, NO3, HNO2 |
---|
1423 | HNO3, HNO4, N2O5 |
---|
1424 | CH4 |
---|
1425 | CO,CH3OOH, CH3OH |
---|
1426 | CH2O, C2H6, C2H4 |
---|
1427 | C3H8, C3H6,C2H2 |
---|
1428 | ISOP, APIN |
---|
1429 | C2H5OH, CH3CHO |
---|
1430 | CH3COOH, CH3COOOH |
---|
1431 | CH3COCHO |
---|
1432 | CH3COCH3, C2H5OOH |
---|
1433 | C3H7OOH, PROPEOOH |
---|
1434 | PROPAOOH, PAN, MPAN |
---|
1435 | MACR, MVK |
---|
1436 | O3OLSB, MEK, PCHO |
---|
1437 | ISOPNO3, APINO3 |
---|
1438 | APINPAN, PCO3PAN |
---|
1439 | ONITU, ONITR |
---|
1440 | ALKAN, ALKEN, AROM |
---|
1441 | MACROOH, MEKOOH |
---|
1442 | ALKANOOH, ALKENOOH |
---|
1443 | AROMOOH, XOOH |
---|
1444 | |
---|
1445 | H2, SO2, H2S, DMS, DMSO |
---|
1446 | CIDUSTM, CIN |
---|
1447 | AIBCM, AIPOMM, AIN |
---|
1448 | CSSSM, CSSO4M |
---|
1449 | CSMSAM, CSN |
---|
1450 | ASSSM, ASBCM, ASPOMM |
---|
1451 | ASSO4M, ASMSAM |
---|
1452 | ASN, SSSSM, SSN |
---|
1453 | |
---|
1454 | CAIRFUEL |
---|
1455 | MAIRFUEL |
---|
1456 | O3L |
---|
1457 | COLD |
---|
1458 | |
---|
1459 | * Stratospheric Version |
---|
1460 | CH3 |
---|
1461 | HCO |
---|
1462 | NH3, NH2, NH2O |
---|
1463 | CINO3M, CSNO3M |
---|
1464 | ASNH4M, ASNO3M |
---|
1465 | |
---|
1466 | APp1g, APp2g |
---|
1467 | ARp1g, ARp2g |
---|
1468 | ASAPp1a, ASAPp2a |
---|
1469 | ASARp1a, ASARp2a |
---|
1470 | |
---|
1471 | * All |
---|
1472 | endlst |
---|
1473 | |
---|
1474 | ENDPAR |
---|
1475 | |
---|
1476 | |
---|
1477 | SIMULATION PARAMETERS |
---|
1478 | |
---|
1479 | Spatial Dimensions |
---|
1480 | Longitude points = XNBPOINT |
---|
1481 | Latitude points = 1 |
---|
1482 | Vertical points = XLEV |
---|
1483 | GCM long = XLON |
---|
1484 | GCM lat = XLAT |
---|
1485 | Endent |
---|
1486 | |
---|
1487 | Numerical Control |
---|
1488 | Implicit Iterations = 30 |
---|
1489 | EBI Iterations = 35 |
---|
1490 | Endent |
---|
1491 | |
---|
1492 | Surface Flux |
---|
1493 | N2O |
---|
1494 | CH4 |
---|
1495 | CO |
---|
1496 | H2 |
---|
1497 | NO |
---|
1498 | MCF |
---|
1499 | C2H5OH |
---|
1500 | C2H6 |
---|
1501 | C3H8 |
---|
1502 | ALKAN |
---|
1503 | C2H4 |
---|
1504 | C3H6 |
---|
1505 | ALKEN |
---|
1506 | C2H2 |
---|
1507 | AROM |
---|
1508 | CH2O |
---|
1509 | CH3CHO |
---|
1510 | CH3COCH3 |
---|
1511 | MEK |
---|
1512 | MVK |
---|
1513 | CH3COOH |
---|
1514 | ISOP |
---|
1515 | APIN |
---|
1516 | |
---|
1517 | |
---|
1518 | SO2,H2S,DMS |
---|
1519 | ASSO4M |
---|
1520 | NH3 |
---|
1521 | |
---|
1522 | Endent |
---|
1523 | |
---|
1524 | |
---|
1525 | Version Options |
---|
1526 | machine = sx5 |
---|
1527 | work dir = $QSUB_WORKDIR/run |
---|
1528 | subfile = lmdz.job |
---|
1529 | multitask = off |
---|
1530 | norms = off |
---|
1531 | fixer = off |
---|
1532 | cpus = 1 |
---|
1533 | relhum = on |
---|
1534 | geoheight = on |
---|
1535 | userhook = on |
---|
1536 | namemod = on |
---|
1537 | transmod = on |
---|
1538 | tavgprnt = on |
---|
1539 | modules = on |
---|
1540 | netcdfdouble = on |
---|
1541 | Endent |
---|
1542 | |
---|
1543 | Execution Options |
---|
1544 | Qsub file = yes |
---|
1545 | Endent |
---|
1546 | |
---|
1547 | Job Control |
---|
1548 | Simulation length = 180d |
---|
1549 | Simulation Time Step = 1200 |
---|
1550 | Cray Time Limit = 200h |
---|
1551 | Cray Memory = 120 |
---|
1552 | Case = test |
---|
1553 | Restart = true |
---|
1554 | Crayque = reg |
---|
1555 | Endent |
---|
1556 | |
---|
1557 | Inputs |
---|
1558 | Start time = 2Y:01Mon:4d |
---|
1559 | Dynamics MSS file = /STACY/ccm2/fo02/hist/h0023 |
---|
1560 | Dynhisttape = short |
---|
1561 | Multi level fields = 15 |
---|
1562 | Single level fields = 6 |
---|
1563 | Ic MSS file = /DIDIER/ctm/mozv1std/hist/h000 |
---|
1564 | Endent |
---|
1565 | |
---|
1566 | Outputs |
---|
1567 | Write frequency = 1d |
---|
1568 | Start File Number = 001 |
---|
1569 | Density = 4 |
---|
1570 | Retention time = 1y |
---|
1571 | |
---|
1572 | Species |
---|
1573 | Inst |
---|
1574 | Endlst |
---|
1575 | Avgr |
---|
1576 | All |
---|
1577 | Endlst |
---|
1578 | Endent |
---|
1579 | |
---|
1580 | Group Members |
---|
1581 | Inst |
---|
1582 | Endlst |
---|
1583 | Avgr |
---|
1584 | All |
---|
1585 | Endlst |
---|
1586 | Endent |
---|
1587 | |
---|
1588 | Surface Flux |
---|
1589 | Inst |
---|
1590 | Endlst |
---|
1591 | Avgr |
---|
1592 | All |
---|
1593 | Endlst |
---|
1594 | Endent |
---|
1595 | |
---|
1596 | Deposition Flux |
---|
1597 | Inst |
---|
1598 | Endlst |
---|
1599 | Avgr |
---|
1600 | All |
---|
1601 | Endlst |
---|
1602 | Endent |
---|
1603 | |
---|
1604 | |
---|
1605 | Deposition Velocity |
---|
1606 | Inst |
---|
1607 | Endlst |
---|
1608 | Avgr |
---|
1609 | All |
---|
1610 | Endlst |
---|
1611 | Endent |
---|
1612 | |
---|
1613 | Temperature = avgr, inst |
---|
1614 | Watervapor = avgr, inst |
---|
1615 | Surface Pressure = avgr, inst |
---|
1616 | |
---|
1617 | Photorates |
---|
1618 | Inst |
---|
1619 | Endlst |
---|
1620 | Avgr |
---|
1621 | Endlst |
---|
1622 | Endent |
---|
1623 | |
---|
1624 | Reaction rates |
---|
1625 | Inst |
---|
1626 | Endlst |
---|
1627 | Avgr |
---|
1628 | Endlst |
---|
1629 | Endent |
---|
1630 | |
---|
1631 | Washout rates |
---|
1632 | Inst |
---|
1633 | Endlst |
---|
1634 | Avgr |
---|
1635 | All |
---|
1636 | Endlst |
---|
1637 | Endent |
---|
1638 | |
---|
1639 | External forcing |
---|
1640 | Inst |
---|
1641 | Endlst |
---|
1642 | Avgr |
---|
1643 | All |
---|
1644 | Endlst |
---|
1645 | Endent |
---|
1646 | |
---|
1647 | Print time step = 24h |
---|
1648 | |
---|
1649 | |
---|
1650 | Endent |
---|
1651 | |
---|
1652 | |
---|
1653 | ENDPAR |
---|
1654 | |
---|
1655 | ENDSIM |
---|