source: CONFIG/publications/ICOLMDZORINCA_CO2_Transport_GMD_2023/INCA/INP/inca_NMHC.def @ 6610

Last change on this file since 6610 was 6610, checked in by acosce, 10 months ago

INCA used for ICOLMDZORINCA_CO2_Transport_GMD_2023
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1BEGSIM
2output unit = 7
3file = inca.doc
4version=NMHC
5
6COMMENTS
7
8     LMDz.4
9     INCA version NMHC
10     Didier Hauglustaine, 02/2002 
11     Gerd Folberth, 07/2003 
12     LMDz4 update 03/2005
13
14
15ENDPAR
16
17SPECIES
18
19   Solution
20*-----------------------------
21*--- species from INCA CH4 ---
22*-----------------------------
23      [rn222] Rn222
24      [pb210] Pb210
25      [mcf] MCF     -> CH3CCl3
26      [o3l] O3L     -> O3
27      [o3i] O3I     -> O3
28      [o3s] O3S     -> O3
29      [cold] COLD    -> @28.9644
30
31*----------------------------
32*--- species from INCA NMHC --
33*----------------------------
34*    inorganics
35      [h2] H2
36      [o3] O3
37      [o] O
38      [o1d] O1D ->  O
39      [h] H
40      [oh] OH
41      [ho2] HO2
42      [h2o2] H2O2
43      [n2o] N2O
44      [n] N
45      [no] NO
46      [no2] NO2
47      [no3] NO3
48      [hno2] HNO2
49      [hno3] HNO3
50      [hno4] HNO4
51      [n2o5] N2O5
52
53
54*    methane cycle
55      [ch4] CH4
56      [co] CO
57      [ch3o2] CH3O2
58      [ch3o] CH3O
59      [ch3ooh] CH3OOH
60      [ch3oh] CH3OH
61      [ch2o] CH2O
62
63*    NMHCs
64      [c2h6] C2H6
65      [c2h4] C2H4
66      [c3h8] C3H8
67      [c3h6] C3H6
68      [c2h2] C2H2
69      [isop] ISOP -> C5H8
70      [apin] APIN -> C10H16
71      [c2h5o2] C2H5O2
72      [c3h7o2] C3H7O2
73      [propeo2] PROPEO2 -> C3H6OHO2
74      [propao2] PROPAO2 -> CH3COCH2O2
75      [iospo2] ISOPO2 -> C5H8OHO2
76      [macro2] MACRO2 -> CH3COCHO2CH2OH
77      [c2h5oh] C2H5OH
78      [ch3cho] CH3CHO
79      [ch3cooh] CH3COOH
80      [ch3coooh] CH3COOOH
81      [ch3cocho] CH3COCHO
82      [ch3co3] CH3CO3
83      [ch3coch3] CH3COCH3
84      [c2h5ooh] C2H5OOH
85      [C3H7OOH] C3H7OOH
86      [propeooh] PROPEOOH -> C3H6OHOOH
87      [propaooh] PROPAOOH -> CH3COCH2OOH
88      [pan] PAN  -> CH3CO3NO2
89      [mpan] MPAN -> CH2CCH3CO3NO2
90      [macr] MACR -> CH2CCH3CHO
91      [mvk] MVK  -> CH2CHCOCH3
92      [mco3] MCO3 -> CH2CCH3CO3
93      [o3olsb] O3OLSB -> O3
94
95      [mek] MEK  -> CH3CH2COCH3
96      [pcho] PCHO -> C10H16
97      [pco3] PCO3 -> C
98      [isopno3] ISOPNO3 -> C
99      [apino3] APINO3 -> C
100      [apinpan] APINPAN -> C
101      [pco3pan] PCO3PAN -> C
102      [onitu] ONITU -> C3H7ONO2
103      [onitr] ONITR -> C5H8ONO2
104      [onituo2] ONITUO2 -> C
105      [alkan] ALKAN -> @80.970
106      [alken] ALKEN -> @63.28
107      [arom] AROM -> @97.80
108      [xo2] XO2  -> C
109      [alkano2] ALKANO2 -> @111.954
110      [alkeno2] ALKENO2 -> @94.28
111      [apino2] APINO2 -> C
112      [aromo2] AROMO2 -> C
113      [meko2] MEKO2 -> C4H7OO2
114      [macrooh] MACROOH -> C4H8O4
115      [mekooh] MEKOOH -> C4H8OO2
116      [alkanooh] ALKANOOH -> @112.964
117      [alkenooh] ALKENOOH -> @95.28
118      [aromooh] AROMOOH -> @129.8
119      [xooh] XOOH -> C
120
121   Endlst
122
123   Fixed
124      M
125      N2
126      O2
127      H2O
128      CO2
129   Endlst
130
131   Col-int
132      O3 = 0.
133      O2 = 0.
134      O3L = 0.
135   Endent
136
137
138ENDPAR
139
140SOLUTION CLASSES
141
142   Explicit
143      Rn222
144      Pb210
145      MCF
146
147      CH4
148      N2O
149      CO
150      H2
151
152*WARNING  O3I and O3S always last explicit species unless
153* exp_slv is modified
154      O3L, COLD, O3I, O3S
155
156   Endlst
157
158   QSSA
159   Endlst
160
161   Rodas
162   Endlst
163
164   EBI
165   Endlst
166
167   Implicit
168      O3
169      O
170      O1D
171      H
172      OH
173      HO2
174      H2O2
175      N
176      NO
177      NO2
178      NO3
179      HNO2
180      HNO3
181      HNO4
182      N2O5
183
184      CH3O2
185      CH3O
186      CH3OOH
187      CH3OH
188      CH2O
189
190      C2H6
191      C2H4
192      C3H8
193      C3H6
194      C2H2
195      ISOP
196      APIN
197      C2H5O2
198      C3H7O2
199      PROPEO2
200      PROPAO2
201      ISOPO2
202      MACRO2
203      C2H5OH
204      CH3CHO
205      CH3COOH
206      CH3COOOH
207      CH3COCHO
208      CH3CO3
209      CH3COCH3
210      C2H5OOH
211      C3H7OOH
212      PROPEOOH
213      PROPAOOH
214      PAN
215      MPAN
216      MACR
217      MVK
218      MCO3
219      O3OLSB
220
221      MEK
222      PCHO
223      PCO3
224      ISOPNO3
225      APINO3
226      APINPAN
227      PCO3PAN
228      ONITU
229      ONITR
230      ONITUO2
231      ALKAN
232      ALKEN
233      AROM
234      XO2
235      ALKANO2
236      ALKENO2
237      APINO2
238      AROMO2
239      MEKO2
240      MACROOH
241      MEKOOH
242      ALKANOOH
243      ALKENOOH
244      AROMOOH
245      XOOH
246   Endlst
247
248ENDPAR
249
250CHEMISTRY
251   Photolysis
252*** base reactions; calculated by TUV
253      [jO2]             O2 + hv -> 2.0*O
254      [jO3O1D]          O3 + hv -> O1D + O2
255      [jO3O]            O3 + hv -> O + O2
256      [jNO2]            NO2 + hv -> NO + O
257      [jNO3NO]          NO3 + hv -> NO + O2
258      [jNO3NO2]         NO3 + hv -> NO2 + O
259      [jN2O5]           N2O5 + hv -> NO2 + NO3
260      [jHNO2]           HNO2 + hv -> NO + OH
261      [jHNO3]           HNO3 + hv -> NO2 + OH
262      [jHNO4]           HNO4 + hv -> NO2 + HO2
263      [jCH3OOH]         CH3OOH + hv -> CH3O + OH
264      [jCH2OCO2H]       CH2O + hv -> CO + 2.0*H
265      [jCH2OCOH2]       CH2O + hv -> CO + H2
266      [jH2O2]           H2O2 + hv -> 2.0 * OH
267      [jN2O]            N2O + hv -> O1D + N2
268      [jMCF]            MCF + hv ->
269      [jH2O]            H2O + hv -> OH + H
270      [jCH3CHO]         CH3CHO + hv -> CH3O2 + CO + HO2
271      [jCH3COCH3]       CH3COCH3 + hv -> CH3CO3 + CH3O2
272      [jCH3COCHO]       CH3COCHO + hv -> CH3CO3 + CO + HO2
273      [jMVK]            MVK + hv -> 0.3*CH3CO3+0.7*C3H6+0.7*CO+0.3*CH3O2
274      [jPAN]            PAN + hv -> CH3CO3 + NO2
275*** end of base reactions
276
277*** Next reaction in 2 lines (products doubled)
278      [jMACR1]          MACR + hv -> 1.34*HO2+0.66*MCO3+1.34*CH2O+1.34*CH3CO3
279      [jMACR2]          MACR + hv -> 0.66*OH+1.34*CO
280
281*** Next reaction in 2 lines (products doubled)
282      [jONITU1]         ONITU + hv -> 2.0*NO2+1.306*HO2+0.666*CH3COCH3+1.024*MEK
283      [jONITU2]         ONITU + hv -> 0.692*C2H5O2
284
285      [jPCHO]           PCHO + hv -> HO2 + CO + XO2 + PROPEO2
286      [jMEK]            MEK + hv -> CH3CO3 + C2H5O2
287      [jMPAN]           MPAN + hv -> MCO3 + NO2
288      [jAPINPAN]        APINPAN + hv -> APINO3 + NO2
289      [jPCO3PAN]        PCO3PAN + hv -> PCO3 + NO2
290
291      [jONITR]          ONITR + hv -> HO2+CO+NO2+CH2O
292      [jPROPEOOH]       PROPEOOH + hv -> CH3CHO + CH2O + HO2 + OH
293      [jC2H5OOH]        C2H5OOH + hv -> CH3CHO + HO2 + OH
294      [jC3H7OOH]        C3H7OOH + hv -> 0.218*CH3CHO+0.782*CH3COCH3+OH+HO2
295      [jPROPAOOH]       PROPAOOH + hv -> CH2O+CH3CO3+OH
296      [jXOOH]           XOOH + hv -> OH
297      [jCH3COOOH]       CH3COOOH + hv -> CH3O2 + OH  + CO2
298
299*** Next reaction in 2 lines (products doubled)
300      [jMARCROOHOH1]    MACROOH + hv -> 2.0*OH+1.68*CO+0.32*CH2O+2.0*HO2
301      [jMARCROOHOH2]    MACROOH + hv -> 0.32*CH3COCHO+1.68*CH3COCHO
302
303*** Next reaction in 2 lines (products doubled)
304      [jMACROOHHO21]    MACROOH + hv -> 2.32*HO2+2.0*CO+1.68*OH+1.68*CH3COCHO
305      [jMACROOHHO22]    MACROOH + hv -> 0.32*PROPAOOH
306
307*** Next reaction in 2 lines (products doubled)
308      [jMEKOOH1]        MEKOOH + hv -> 2.0*OH+1.86*CH3CHO+1.2*CH3CO3+0.14*CH2O
309      [jMEKOOH2]        MEKOOH + hv -> 0.4*MEK
310
311*** Next reaction in 2 lines (products doubled)
312      [jALKENOOH1]      ALKENOOH + hv -> 2.0*OH+2.0*HO2+0.33*CH2O+1.36*CH3CHO
313      [jALKENOOH2]      ALKENOOH + hv -> 0.31*CH3COCH3
314
315*** Next reaction in 2 lines (products doubled)
316      [jALKANOOH1]      ALKANOOH + hv -> 2.0*OH+1.124*HO2+0.668*XO2+0.2*CH3O2
317      [jALKANOOH2]      ALKANOOH + hv -> 0.716*CH3COCH3+1.028*MEK+0.012*CH2O+0.908*CH3CHO
318
319*** Next reaction in 2 lines (products doubled)
320      [jAROMOOH1]       AROMOOH + hv -> 2.0*OH + 0.846*CH3COCHO+3.316*HO2+1.316*CO
321      [jAROMOOH2]       AROMOOH + hv -> 1.316*CH3CO3
322
323*** NO + hv always has to be the last
324      [jNO]             NO + hv -> N + O
325
326   Endent
327
328   Reactions
329*   =============================================
330*   === reactions with special rate constants ===
331*   =============================================
332
333*   === inorganic species ===
334      [kOO2M]           O + O2 + M -> O3 + M
335      [kOOM]            O + O + M -> O2 + M
336      [kNO2NO3M]        NO2 + NO3 + M -> N2O5 + M
337      [kN2O5M]          N2O5 + M -> NO2 + NO3 + M
338      [kNOOHM]          NO + OH + M -> HNO2 + M
339      [kNO2OHM]         NO2 + OH + M -> HNO3 + M
340      [kNO2HO2M]        NO2 + HO2 + M -> HNO4 + M
341      [kHNO4M]          HNO4 + M -> HO2 + NO2 + M
342      [kHNO3OH]         HNO3 + OH -> NO3 + H2O
343      [kCOOH]           CO + OH -> CO2 + H
344      [kHO2HO2]         HO2 + HO2 -> H2O2
345      [kHO2M]           H + O2 + M -> HO2 + M
346      [kNO2OM]          NO2 + O + M -> NO3 + M
347
348*   === organic species ===
349
350*   ====================
351*   === ethane cycle ===
352*   ====================
353      [kC2H6OH]         C2H6 + OH -> C2H5O2 + H2O
354      [kC2H5OOHOHCH3CH] C2H5OOH + OH -> H2O + CH3CHO + OH
355*   === end of ethane cylce ===
356
357*   =====================
358*   === propane cycle ===
359*   =====================
360      [kC3H8OH]         C3H8 + OH -> C3H7O2 + H2O
361      [kC3H7OOHOHOH]    C3H7OOH + OH -> H2O + OH + CH3CHO
362      [kPROPAOOHOHOH]   PROPAOOH + OH -> OH + CH3COCHO + H2O
363*   === end of propane cycle ===
364
365*   ===============================
366*   === ethene & propene cycles ===
367*   ===============================
368      [kC3H6OHM]                C3H6 + OH + M -> PROPEO2 + M
369      [kC2H4OHM]                C2H4 + OH + M -> 0.6667*PROPEO2 + M
370      [kPROPEOOHOH1]            PROPEOOH + OH -> H2O + OH + CH3COCHO
371      [kPROPEOOHOH2]            PROPEOOH + OH -> H2O + OH + CH3COCHO
372      [kPROPEOOHOHCH3C]         PROPEOOH + OH -> H2O + HO2 + CH3COCHO
373      [kPROPEOOHOHPROP]         PROPEOOH + OH -> H2O + HO2 + PROPAOOH
374      [kCH3CO3NO2M]             CH3CO3 + NO2 + M -> PAN + M
375      [kPANM]                   PAN + M -> CH3CO3 + NO2 + M
376*   === end of ethene & propene cycles ===
377
378*   =======================
379*   === ethine reactions ===
380*   =======================
381      [kC2H2OHMCO]      C2H2 + OH + M -> 0.72*CO + 0.72*HO2 + 1.28*CH3CHO + M
382      [kC2H2OHMOH]      C2H2 + OH + M -> 1.28*OH + M
383*   === end of ethin reactions ===
384
385*   ======================
386*   === isoprene cycle ===
387*   ======================
388
389*   === end of isoprene cycle ===
390
391*   ==========================
392*   === alpha-pinene cycle ===
393*   ==========================
394      [kAPINO3NO2M]     APINO3 + NO2 + M -> APINPAN + M
395      [kAPINPANM]       APINPAN + M -> APINO3 + NO2 + M
396*   === end of alpha-pinene cycle ===
397
398
399*   ================================================
400*   === oxidation cycle of organic intermediates ===
401*   ================================================
402      [kMACROOHOHOH]    MACROOH + OH -> H2O + OH + 2.0*CH3CHO
403      [kMACROOHOHMCO3]  MACROOH + OH -> H2O + MCO3
404      [kMACROOHOHHO2]   MACROOH + OH -> H2O + HO2 + 0.4*CH3CHO + 0.6*C2H5OOH
405      [kMCO3NO2M]       MCO3 + NO2 + M -> MPAN + M
406      [kMPANM]          MPAN + M -> MCO3 + NO2 + M
407      [kC2H5OHOH]       C2H5OH + OH -> CH3CHO + HO2 + H2O
408      [kPCO3NO2M]       PCO3 + NO2 + M -> PCO3PAN + M
409      [kPCO3PANM]       PCO3PAN + M  -> PCO3 + NO2 + M
410*   === end of organic intermediates ===
411
412*   =================================
413*   === methyl-ethyl-ketone cycle ===
414*   =================================
415      [kMEKOH]                  MEK + OH -> MEKO2
416      [kMEKOOHOHMEK]            MEKOOH + OH -> H2O + OH + MEK
417      [kMEKOOHOHCH3CHO]         MEKOOH + OH -> H2O + OH + CH3CHO + 0.5*MEK
418      [kMEKOOHOHCH3COC]         MEKOOH + OH -> H2O + OH + CH3COCHO
419*   === end of methyl-ethyl-ketone cycle ===
420
421*   ===================================
422*   === lumped alkene species cycle ===
423*   ===================================
424      [kALKENOOHOHCH3C]         ALKENOOH + OH -> H2O + OH + CH3COCHO
425*   === end of lumped alkene species cycle ===
426
427*   ===================================
428*   === lumped alkane species cycle ===
429*   ===================================
430      [kALKANOH]                ALKAN + OH -> ALKANO2
431      [kALKANOOHOHCH3C]         ALKANOOH + OH -> H2O + OH + CH3CHO
432      [kALKANOOHOHMEK]          ALKANOOH + OH -> H2O + OH + MEK
433*   === end of lumped alkane species cycle ===
434
435*   =====================================
436*   === lumped aromatic species cycle ===
437*   =====================================
438      [kAROMOOHOHOH] AROMOOH + OH -> H2O + OH
439
440*** Next reaction in 2 lines (products doubled)
441      [kAROMOOHOH1] AROMOOH + OH -> 2.0*H2O + 2.0*OH + 2.0*HO2 + 2.0*CO
442      [kAROMOOHOH2] AROMOOH + OH -> 2.0*CH3CO3
443*   === end of lumped aromatic species cycle ===
444
445*   =====================================
446*   === extra organic peroxy radicals ===
447*   =====================================
448      [kXOOHOHOH] XOOH + OH -> H2O + OH
449*   === end of extra organic peroxy radicals ===
450
451*   =============================
452*   === reactions on aerosols ===
453*   =============================
454      [kN2O5] N2O5 -> 2 * HNO3
455      [kNO2]  NO2 -> 0.5*HNO3+0.5*HNO2
456      [kNO3]  NO3 -> HNO3
457      [kHO2]  HO2 -> 0.5*H2O2+0.5*O2
458
459*   ==================================================
460*   === end of section with special rate constants ===
461*   ==================================================
462
463
464
465*   ================================
466*   === Arrhenius-type reactions ===
467*   ================================
468      [kRn222] Rn222 -> Pb210 ; 2.100e-06
469      [kMCFOH] MCF + OH -> H2O ; 1.800e-12, -1550
470
471*   === inorganic species ===
472      [kOO3] O + O3 -> 2.0*O2 ; 8.0e-12, -2060
473      [kO1DO3] O1D + O3 -> 2.0*O2 ; 1.2e-10
474
475*     Atkinson,R. et al.; J. Phys. Chem. Ref. Data 26, 1329-1499 (1997)
476      [kO1DN2] O1D + N2 -> O + N2 ; 1.8e-11, 107
477     
478*     Atkinson,R. et al.; J. Phys. Chem. Ref. Data 26, 1329-1499 (1997)
479      [kO1DO2] O1D + O2 -> O + O2 ; 3.2e-11, 67
480
481      [kO1DH2O] O1D + H2O -> 2 * OH ; 2.2e-10
482      [kO1DH2]  O1D + H2 -> OH + H ; 1.1e-10
483
484      [kN2OO1D2NO] N2O + O1D -> 2.0*NO ; 6.7e-11
485
486*     Atkinson,R. et al.; J. Phys. Chem. Ref. Data 26, 1329-1499 (1997)
487      [kN2OO1DN2] N2O + O1D -> N2 + O2 ; 4.4e-11
488
489      [kNOHO2]  NO + HO2 -> NO2 + OH ; 3.5e-12, 250
490
491*     Atkinson,R. et al.; J. Phys. Chem. Ref. Data 26, 1329-1499 (1997)
492      [kNOO3]  NO + O3 -> NO2 + O2 ; 1.80e-12, -1370
493
494      [kNO2O] NO2 + O -> NO + O2 ; 6.5e-12, 120
495
496*     DeMore,W.B. et al.; JPL Publication 97-4 ,  (1997)
497      [kNO2O3] NO2 + O3 -> NO3 + O2 ; 1.2e-13, -2450
498     
499*     Hall, I.W.; Wayne, R.P.; Cox, R.A.; Jenkin, M.E.; Hayman, G.D.
500      [kNO3HO2] NO3 + HO2 -> 0.4*HNO3 + 0.6*OH + 0.6*NO2 ; 2.3e-12, 170
501
502*     Atkinson,R. et al.; J. Phys. Chem. Ref. Data 26, 1329-1499 (1997)
503      [kNO3NO] NO3 + NO -> 2.0*NO2 ; 1.8e-11, 110
504
505*     DeMore,W.B. et al.; JPL Publication 02-25 ,  (2003)
506      [kHNO2OH] HNO2 + OH -> H2O + NO2 ; 1.80e-11, -390
507
508*     DeMore,W.B. et al.; JPL Publication 97-4 ,  (1997)
509      [kHNO4OH] HNO4 + OH -> H2O + NO2 + O2 ; 1.30e-12, 380
510
511      [kOOH] O + OH -> H + O2 ; 2.2e-11, 120
512      [kHO2O] HO2 + O -> OH + O2 ; 3.0e-11, 200
513
514*     Atkinson,R.; J. Phys. Chem. Ref. Data 26, 1329-1499 (1997)
515      [kOHO3] OH + O3 -> HO2 + O2 ; 1.90e-12, -1000
516
517      [kHO2O3] HO2 + O3 -> OH + 2.0*O2 ; 1.1e-14, -500
518      [kH2O2OH] H2O2 + OH -> H2O + HO2 ; 2.9e-12, -160
519      [kOHHO2] OH + HO2 -> H2O + O2 ; 4.8e-11, 250
520      [kOHOH] OH + OH -> H2O + O ; 4.2e-12, -240
521
522*     DeMore,W.B. et al.; JPL Publication 97-4 ,  (1997)
523      [kH2OH] H2 + OH -> H2O + H; 5.5e-12, -2000
524
525      [kNO2NO] N + O2 -> NO + O ; 1.5e-11, -3600
526      [kNNO] N + NO -> N2 + O ; 2.1e-11, 100
527     
528      [kHO3] H + O3 -> OH + O2 ; 1.0e-10, -367
529      [kHNO2] H + NO2 -> OH + NO ; 4.0e-10, -340
530      [kHHO2OH] H + HO2 -> 2.0*OH ; 7.2e-11
531      [kHHO2H2] H + HO2 -> H2 + O2 ; 5.6e-12
532      [kHHO2H2O] H + HO2 -> H2O + O ; 2.4e-12
533
534*   === organic species ===
535
536*   =====================
537*   === methane cycle ===
538*   =====================
539*     DeMore,W.B. et al.; JPL Publication 97-4 ,  (1997)
540      [kCH4OH] CH4 + OH -> CH3O2 + H2O ; 2.45e-12, -1775
541     
542      [kCH4O1DCH3O2] CH4 + O1D -> CH3O2 + OH ; 2.25e-10
543      [kCH4O1DH2] CH4 + O1D -> H2 + CH2O ; 3.75e-11
544      [kCH4O1DCH3OH] CH4 + O1D -> CH3OH ; 4.98e-11
545      [kCH3O2NO] CH3O2 + NO -> CH3O + NO2 ; 3.0e-12, 280
546      [kCH3O2NO3] CH3O2 + NO3 -> CH3O + NO2 + O2 ; 3.1e-12
547      [kCH3OO2] CH3O + O2 -> CH2O + HO2 ; 3.9e-14, -900
548      [kCH3ONO2] CH3O + NO2 -> HNO2 + CH2O ; 1.1e-11, -1200
549
550*     Atkinson,R.; J. Phys. Chem. Ref. Data 26, 1329-1499 (1997)
551      [kCH3OHOH] CH3OH + OH -> CH2O + HO2 + H2O ; 3.10e-12, -360
552
553      [kCH3O2CH3O2CH2O]         CH3O2 + CH3O2 -> CH3OH + CH2O + O2 ; 1.5e-13, 190
554      [kCH3O2CH3O2CH3O]         CH3O2 + CH3O2 -> 2.0*CH3O + O2 ; 1.0e-13, 190
555      [kCH3O2HO2]               CH3O2 + HO2 -> CH3OOH + O2 ; 3.8e-13, 800
556      [kCH3OOHOHCH2O]           CH3OOH + OH -> CH2O + OH + H2O ; 1.0e-12, 190
557      [kCH3OOHOHCH3O2]          CH3OOH + OH -> CH3O2 + H2O ; 1.9e-12, 190
558
559*     Atkinson,R. et al.; J. Phys. Chem. Ref. Data 26, 1329-1499 (1997)
560      [kCH2OOH] CH2O + OH -> CO + H2O + HO2 ; 8.59e-12, 20
561
562      [kCH2OO] CH2O + O -> HO2 + OH + CO ; 3.4e-11, -1600.
563      [kCH2ONO3] CH2O + NO3 -> CO + HO2 + HNO3 ; 5.8e-16
564*   === end of methane cycle ===
565
566*   ====================
567*   === ethane cycle ===
568*   ====================
569      [kC2H5O2NO] C2H5O2 + NO -> CH3CHO + HO2 + NO2 ; 2.7e-12, 360
570      [kC2H5O2NO3] C2H5O2 + NO3 -> CH3CHO + HO2 + NO2 ; 2.4e-12
571      [kC2H5O2HO2] C2H5O2 + HO2 -> C2H5OOH + O2 ; 4.40e-13, 900
572
573*** Next reaction in 2 lines (products doubled)
574      [kC2H5O2CH3O21] C2H5O2 + CH3O2 -> 1.48*CH2O + 1.48*CH3CHO + 1.92*HO2 + 0.52*CH3OH ; 1.0e-13
575      [kC2H5O2CH3O22] C2H5O2 + CH3O2 -> 0.52*C2H5OH ; 1.0e-13
576
577      [kC2H5O2C2H5O2] C2H5O2 + C2H5O2 -> 1.63*CH3CHO + 1.26*HO2 + 0.37*C2H5OH ; 9.8e-14, 100
578      [kC2H5OOHOHC2H5O] C2H5OOH + OH -> H2O + C2H5O2 ; 1.9e-12, 190
579*   === end of ethane cylce ===
580
581*   =====================
582*   === propane cycle ===
583*   =====================
584*** Next reaction in 2 lines (products doubled)
585      [kC3H7O2NO1] C3H7O2 + NO -> 1.44*CH3COCH3 + 0.44*CH3CHO + 1.88*NO2 + 1.88*HO2 ; 1.35e-12, 360
586      [kC3H7O2NO2] C3H7O2 + NO -> 0.12*ONITU ; 1.35e-12, 360
587
588      [kC3H7O2NO3] C3H7O2 + NO3 -> 0.766*CH3COCH3 + 0.234*CH3CHO + NO2 + HO2 ; 2.4e-12
589      [kC3H7O2HO2] C3H7O2 + HO2 -> C3H7OOH + O2 ; 1.9e-13, 1300
590
591*** Next reaction in 2 lines (products doubled)
592      [kC3H7O2CH3O21] C3H7O2 + CH3O2 -> 1.39*CH2O + 1.56*HO2 + 0.256*CH3COCH3 + 0.61*CH3OH ; 2.5916e-12
593      [kC3H7O2CH3O22] C3H7O2 + CH3O2 -> 1.134*CH3CHO ; 2.5916e-12
594
595      [kC3H7OOHOHC3H7O] C3H7OOH + OH -> H2O + C3H7O2 ; 1.9e-12, 190
596
597*     Atkinson,R.; J. Phys. Chem. Ref. Data 26, 1329-1499 (1997)
598      [kCH3COCH3OH] CH3COCH3 + OH -> PROPAO2 + H2O ; 2.81e-12, -760
599
600      [kPROPAO2NO] PROPAO2 + NO -> NO2 + CH2O + CH3CO3 ; 2.7e-12, 360
601      [kPROPAO2NO3] PROPAO2 + NO3 -> NO2 + CH2O + CH3CO3 ; 2.4e-12
602      [kPROPAO2HO2] PROPAO2 + HO2 -> PROPAOOH + O2 ; 1.9e-13, 1300
603
604*** Next reaction in 2 lines (products doubled)
605      [kPROPAO2CH3O11] PROPAO2 + CH3O2 -> 0.46*CH3OH + 1.08*HO2 + 2.62*CH2O + 0.46*CH3COCHO ; 1.9e-12
606      [kPROPAO2CH3O22] PROPAO2 + CH3O2 -> 1.08*CH3CO3 ; 1.9e-12
607
608      [kPROPAOOHOHPROP] PROPAOOH + OH -> PROPAO2 + H2O ; 1.9e-12, 190
609*   === end of propane cycle ===
610
611*   ===============================
612*   === ethene & propene cycles ===
613*   ===============================
614*** Next reaction in 2 lines (products doubled)
615*     DeMore,W.B.; Chemical kinetics and photochemical data for use in stratospheric modeling. Evaluation number 12, JPL Publication 97-4 ,  (1997)
616      [kC2H4O31] C2H4 + O3 -> 2.0*CH2O + 0.92*CO + 0.32*HO2 + 0.16*OH ; 6.0e-15, -2630
617      [kC2H4O32] C2H4 + O3 -> 0.34*CO2 + 0.74*O3OLSB ; 6.0e-15, -2630
618
619*** Next reaction in 3 lines (products tripled)
620*     DeMore,W.B.; Chemical kinetics and photochemical data for use in stratospheric modeling. Evaluation number 12, JPL Publication 97-4 ,  (1997)
621      [kC3H6O31] C3H6 + O3 -> 1.8972*CH2O+1.023*CH3O2+0.2604*CH4+1.2498*CO ; 2.17e-15, -1900
622      [kC3H6O32] C3H6 + O3 -> 0.0372*CH3OH+0.6288*HO2+0.7422*OH+1.14*CH3CHO ; 2.17e-15, -1900
623      [kC3H6O33] C3H6 + O3 -> 0.8262*CO2+0.924*O3OLSB ; 2.17e-15, -1900
624
625      [kPROPEO2NO] PROPEO2 + NO -> CH3CHO + CH2O + HO2 + NO2  ; 2.7e-12, 360
626      [kPROPEO2NO3] PROPEO2 + NO3 -> CH3CHO + CH2O + HO2 + NO2  ; 2.4e-12
627      [kPROPEO2HO2] PROPEO2 + HO2 -> PROPEOOH + O2  ; 1.9e-13, 1300
628
629*** Next reaction in 2 lines (products doubled)
630      [kPROPEO2CH3O21] PROPEO2 + CH3O2 -> 0.61*CH3OH + 1.56*HO2 + 2.17*CH2O + 0.064*CH3COCHO ; 3.7915e-13
631      [kPROPEO2CH3O22] PROPEO2 + CH3O2 -> 0.78*CH3CHO + 0.546*CH3COCH3; 3.7915e-13
632
633      [kPROPEOOHOH] PROPEOOH + OH -> H2O + PROPEO2 ; 1.9e-12 , 190
634
635*     DeMore,W.B.; Chemical kinetics and photochemical data for use in stratospheric modeling. Evaluation number 12, JPL Publication 97-4 ,  (1997)
636      [kCH3CHOOH] CH3CHO + OH -> CH3CO3 + H2O ; 5.6e-12, 270
637
638      [kCH3CHONO3] CH3CHO + NO3 -> CH3CO3 + HNO3 ; 1.4e-12, -1860
639      [kCH3CO3NO] CH3CO3 + NO -> CH3O2 + CO2 + NO2 ; 5.3e-12, 360
640      [kCH3CO3NO3] CH3CO3 + NO3 -> CH3O2 + CO2 + NO2 ; 5.0e-12
641      [kCH3CO3HO2] CH3CO3 + HO2 -> 0.7*CH3COOOH + 0.3*CH3COOH + 0.3*O3 + 0.7*O2 ; 4.3e-13, 1040
642      [kCH3CO3CH3CO3] CH3CO3 + CH3CO3 -> 2.0*CH3O2 + 2.0*CO2  ; 2.3e-12, 530
643
644*** Next reaction in 2 lines (products doubled and rate constant/2)
645      [kCH3CO3CH3O21] CH3CO3 + CH3O2 -> 1.72*CH3O2 + 1.72*CH2O + 1.72*HO2 + 1.72*CO2 ; 6.5e-13, 640
646      [kCH3CO3CH3O22] CH3CO3 + CH3O2 -> 0.28*CH3COOH + 0.28*CH2O + 2.0*O2 ; 6.5e-13, 640
647
648      [kCH3COOOHOH] CH3COOOH + OH -> CH3CO3 + H2O ; 1.9e-12, 190
649*   === end of ethene & propene cycles ===
650
651*   ======================
652*   === isoprene cycle ===
653*   ======================
654*     linear fit to all existing data, reduces rate coeff.
655      [kISOPOH] ISOP + OH -> ISOPO2 ; 2.89e-11, 335
656
657*** Next reaction in 3 lines (products tripled)
658*   Treacy,J.; El Hag,M.; O'Farrell,D.; Sidebottom,H., 1992
659*   20% increased
660      [kISOPO31] ISOP + O3 -> 1.26*MACR+0.48*MVK+0.54*OH+0.15*C3H6 ; 3.12e-15, -1913
661      [kISOPO32] ISOP + O3 -> 1.26*CH2O+0.81*CO+0.27*HO2+1.32*O3OLSB ; 3.12e-15, -1913
662      [kISOPO33] ISOP + O3 -> 0.21*H2+0.45*CO2 ; 3.12e-15, -1913
663
664      [kISOPNO3] ISOP + NO3 -> ISOPNO3 ; 3.03e-12, -446
665
666*** Next reaction in 2 lines (products doubled)
667      [kISOPO2NO1] ISOPO2 + NO -> 0.808*MACR+0.708*MVK+1.216*CH2O+1.52*HO2 ; 1.35e-12, 360
668      [kISOPO2NO2] ISOPO2 + NO -> 1.76*NO2+0.24*ONITR+0.24*XO2 ; 1.35e-12, 360
669
670*** Next reaction in 2 lines (products doubled)
671      [kISOPO2NO31] ISOPO2 + NO3 -> 0.92*MACR+0.806*MVK+1.38*CH2O+1.728*HO2 ; 1.2e-12
672      [kISOPO2NO32] ISOPO2 + NO3 -> 2.0*NO2+0.272*XO2 ; 1.2e-12
673
674*** Next reaction in 2 lines (products doubled)
675      [kISOPO2HO21] ISOPO2 + HO2 -> 0.858*MVK+1.012*MACR+1.478*CH2O+1.734*HO2 ; 9.5e-14, 1300
676      [kISOPO2HO22] ISOPO2 + HO2 -> 2.0*XOOH+0.266*XO2 ; 9.5e-14, 1300
677
678*** Next reaction in 2 lines (products doubled)
679      [kISOPO2CH3O21] ISOPO2 + CH3O2 -> 0.41*MVK+0.702*MACR+1.82*CH2O+1.406*HO2 ; 6.65e-13
680      [kISOPO2CH3O22] ISOPO2 + CH3O2 -> 0.274*XO2+0.61*CH3OH ; 6.65e-13
681
682*** Next reaction in 2 lines (products doubled)
683      [kISOPO2CH3CO31] ISOPO2 + CH3CO3 -> 0.592*MVK+1.008*MACR+0.794*CH2O+1.16*HO2 ; 3.98e-12
684      [kISOPO2CH3CO32] ISOPO2 + CH3CO3 -> 0.396*XO2+0.55*CH3COOH+1.45*CH3O2+1.45*CO ; 3.98e-12
685
686*** Next reaction in 2 lines (products doubled)
687      [kISOPNO3NO1] ISOPNO3 + NO -> 2.412*NO2+1.588*HO2+0.144*CH2O+0.334*MACR ; 1.35e-12, 360
688      [kISOPNO3NO2] ISOPNO3 + NO -> 0.078*MVK+1.588*ONITR ; 1.35e-12, 360
689
690*** Next reaction in 2 lines (products doubled)
691      [kISOPNO3NO31] ISOPNO3 + NO3 -> 2.412*NO2+1.588*HO2+0.144*CH2O+0.334*MACR ; 1.2e-12
692      [kISOPNO3NO32] ISOPNO3 + NO3 -> 0.078*MVK+1.588*ONITR ; 1.2e-12
693
694*** Next reaction in 2 lines (products doubled)
695      [kISOPNO3HO21] ISOPNO3 + HO2 -> 2.0*XOOH+0.412*NO2+1.588*HO2+0.016*CH2O ; 9.5e-14, 1300
696      [kISOPNO3HO22] ISOPNO3 + HO2 -> 0.334*MACR+0.078*MVK+1.588*ONITR ; 9.5e-14, 1300
697
698*** Next reaction in 2 lines (products doubled)
699      [kISOPNO3CH3O21] ISOPNO3 + CH3O2 -> 0.12*NO2+1.422*HO2+1.394*CH2O+0.118*MACR ; 8.74549e-13
700      [kISOPNO3CH3O22] ISOPNO3 + CH3O2 -> 0.002*MVK+1.27*ONITR+0.61*CH3OH ; 8.74549e-13
701*   === end of isoprene cycle ===
702
703*   ==========================
704*   === alpha-pinene cycle ===
705*   ==========================
706*     10% reduced
707      [kAPINOH] APIN + OH -> APINO2; 1.08e-11, 444
708
709*      APIN + O3 -> 0.125*O3OLSB + 0.56*OH + 0.56*APINO3 ; 1.01e-15, -732
710*     15% increased
711      [kAPINO3] APIN + O3 -> 0.125*O3OLSB + 0.56*OH + 0.56*APINO3 ; 1.1615e-15, -732
712     
713      [kAPINNO3] APIN + NO3 -> APINO2 + NO2 ; 1.19e-12, 490
714      [kAPINO2NO] APINO2 + NO -> NO2 + HO2 + PCHO ; 2.70e-12, 360
715      [kAPINO2NO3] APINO2 + NO3 ->  NO2 + HO2 + PCHO ; 2.40e-12
716      [kAPINO2HO2] APINO2 + HO2 -> XOOH + HO2 + PCHO ; 1.9e-13, 1300
717      [kAPINO2CH3O2] APINO2 + CH3O2 -> 0.305*CH3OH + 1.085*CH2O + 0.39*PCHO + 0.39*HO2 ; 1.22e-13
718
719*** Next reaction in 2 lines (products doubled)
720      [kAPINO2CH3CO31] APINO2 + CH3CO3 -> 1.45*CO2+1.45*CH3O2+1.45*PCHO+1.45*HO2 ; 3.685e-13
721      [kAPINO2CH3CO32] APINO2 + CH3CO3 -> 0.55*CH3COOH ; 3.685e-13
722
723      [kAPINO3NO] APINO3 + NO -> 1.0*NO2 + 1.0*CO2 + 1.0*CH3COCH3 + 2.0*PROPEO2 ; 5.3e-12, 360
724
725      [kAPINO3NO3] APINO3 + NO3 -> 1.0*NO2 + 1.0*CO2 + 1.0*CH3COCH3 + 2.0*PROPEO2 ; 5.0e-12
726
727      [kAPINO3HO2] APINO3 + HO2 -> 0.3*O3+0.3*CH3COOH+0.7*CH3COOOH+0.7*O2 ; 4.3e-13, 1040
728
729*** Next reaction in 2 lines (products doubled)
730      [kAPINO3CH3O21] APINO3 + CH3O2 -> 0.67*CH2O+2.0*CO2+1.33*CH2O+1.33*HO2 ; 2.26e-12
731      [kAPINO3CH3O22] APINO3 + CH3O2 -> 1.33*CH3COCH3+2.66*PROPEO2 ; 2.26e-12
732
733      [kAPINO3CH3CO3] APINO3 + CH3CO3 -> 2.0*CO2 + 1.0*CH3O2 + 1.0*CH3COCH3 + 2.0*PROPEO2 ; 4.6e-12, 530
734
735      [kAPINO3APINO3] APINO3 + APINO3 -> 2.0*CO2 + 2.0*CH3COCH3 + 4.0*PROPEO2 ; 2.3e-12, 530
736
737*   === end of alpha-pinene cycle ===
738
739*   ================================================
740*   === oxidation cycle of organic intermediates ===
741*   ================================================
742      [kMACROH] MACR + OH -> 0.5*MACRO2 + 0.5*MCO3 + 0.5*H2O ; 1.86e-11, 175
743
744*** Next reaction in 2 lines (products trippled)
745      [kMACRO31] MACR + O3 -> 1.6*CH3COCHO + 0.26*HO2 + 0.74*CO + 0.2*H2 ; 6.795e-16, -2112
746      [kMACRO32] MACR + O3 -> 0.68*CH2O + 0.4*OH + 0.28*CO2 + 0.7*O3OLSB ; 6.795e-16, -2112
747
748      [kMVKOH] MVK + OH -> MACRO2 ; 2.67e-12, 452
749
750*** Next reaction in 2 lines (products trippled))
751      [kMVKO31] MVK + O3 -> 0.1*CH2O + 1.9*CH3COCHO + 0.16*OH + 0.3*HO2 ; 3.75495e-16, -1521
752      [kMVKO32] MVK + O3 -> 0.88*CO + 0.32*CO2 + 0.7*O3OLSB + 0.24*H2 ; 3.75495e-16, -1521
753
754*** Next reaction in 2 lines (products doubled)
755      [kMACRO2NO1] MACRO2 + NO -> 0.03*ONITR+1.97*NO2+1.97*HO2+0.316*CH2O ; 1.35e-12, 360
756      [kMACRO2NO2] MACRO2 + NO -> 0.316*CH3COCHO+1.656*CO+1.656*CH3COCHO ; 1.35e-12, 360
757
758*** Next reaction in 2 lines (products doubled)
759      [kMACRO2NO31] MACRO2 + NO3 -> 2.0*NO2+2.0*HO2+0.32*CH2O+0.32*CH3COCHO ; 1.2e-12
760      [kMACRO2NO32] MACRO2 + NO3 -> 1.68*CO+1.68*CH3COCHO ; 1.2e-12
761
762      [kMACRO2HO2] MACRO2 + HO2 -> MACROOH ; 1.9e-13, 1300
763
764*** Next reaction in 2 lines (products doubled)
765      [kMACRO2CH3O21] MACRO2 + CH3O2 -> 1.832*HO2+2.126*CH2O+0.916*CO+0.916*CH3COCHO ; 2.0644e-13
766      [kMACRO2CH3O22] MACRO2 + CH3O2 -> 0.458*CH3OH+0.916*CH3CHO ; 2.0644e-13
767
768*** Next reaction in 2 lines (products trippled)
769      [kMACRO2CH3CO31] MACRO2 + CH3CO3 -> 1.588*CO2 + 1.588*CH3O2 + 0.5*CO + 1.588*HO2 ; 1.2375e-12
770      [kMACRO2CH3CO32] MACRO2 + CH3CO3 -> 1.588*CH3COCHO + 0.412*CH3COOH + 0.824*CH3CHO + 1.088*CH2O ; 1.2375e-12
771
772      [kMACROOHOH] MACROOH + OH -> H2O + MACRO2 ;  1.9e-12, 190
773      [kMCO3NO] MCO3 + NO -> NO2 + CH2O + CH3CO3 ; 5.3e-12, 360
774      [kMCO3NO3] MCO3 + NO3 -> NO2 + CH2O + CH3CO3 ; 5.0e-12
775      [kMCO3HO2] MCO3 + HO2 -> 0.3*O3+0.3*CH3COOH+0.7*CH3COOOH+0.7*O2 ; 4.3e-13, 1040
776
777      [kMCO3CH3O2] MCO3 + CH3O2 -> 1.665*CH2O + 0.665*HO2 + 0.665*CH3CO3 + 0.665*CO2 ; 4.52e-12
778
779      [kMCO3CH3CO3] MCO3 + CH3CO3 -> 2.0*CO2 + 1.0*CH3O2 + 1.0*CH2O + 1.0*CH3CO3 ; 4.6e-12, 530
780
781      [kMCO3MCO3] MCO3 + MCO3 -> 2.0*CO2 + 2.0*CH2O + 2.0*CH3CO3 ; 2.3e-12, 530
782
783*     Tyndall,G.S. et al.; Int. J. Chem. Kinet. 27, 1009-1020 (1995)
784      [kCH3COCHOOH] CH3COCHO + OH -> CH3CO3 + CO + H2O ; 8.4e-13, 830
785
786      [kCH3COCHONO3] CH3COCHO + NO3 -> HNO3 + CO + CH3CO3 ; 1.4e-12, -1860
787      [kPCHOOH] PCHO + OH -> PCO3 + H2O ; 9.1e-11
788      [kPCHONO3] PCHO + NO3 -> PCO3 + HNO3 ; 5.4e-14
789
790      [kPCO3NO] PCO3 + NO -> 1.0*NO2 + 1.0*CO2 + 1.0*XO2 + 1.0*PROPEO2 ; 5.3e-12, 360
791
792      [kPCO3NO3] PCO3 + NO3 -> 1.0*NO2 + 1.0*CO2 + 1.0*XO2 + 1.0*PROPEO2 ; 5.0e-12
793
794      [kPCO3HO2] PCO3 + HO2 -> 0.3*O3+0.7*O2+0.3*CH3COOH+0.7*CH3COOOH ; 4.3e-13, 1040
795      [kPCO3CH3O2] PCO3 + CH3O2 -> CH2O + 0.665*HO2 + 0.665*XO2 + 0.665*PROPEO2 ; 4.52e-12
796
797      [kPCO3CH3CO3] PCO3 + CH3CO3 -> 2.0*CO2 + 1.0*PROPEO2 + 1.0*XO2 + 1.0*CH3O2 ; 4.6e-12, 530
798
799      [kPCO3PCO3] PCO3 + PCO3 -> 2.0*CO2 + 2.0*PROPEO2 + 2.0*XO2 ; 2.3e-12, 530
800
801*   === end of organic intermediates ===
802
803*   ========================
804*   === organic nitrates ===
805*   ========================
806*** Next reaction in 2 lines (products doubled)
807      [kONITUOH1] ONITU + OH -> 1.388*ONITUO2+0.5*HNO3+0.5*HO2+0.6*CH3COCH3 ; 9.15e-13
808      [kONITUOH2] ONITU + OH -> 0.1*NO2 ; 9.15e-13
809
810*** Next reaction in 2 lines (products doubled)
811      [kONITUO2NO1] ONITUO2 + NO -> 2.588*NO2+0.8*HO2+0.79*XO2+1.412*ONITR ; 1.35e-12, 360
812      [kONITUO2NO2] ONITUO2 + NO -> 0.232*CH2O+0.772*CH3CHO+0.418*MEK ; 1.35e-12, 360
813
814*** Next reaction in 2 lines (products doubled)
815      [kONITUO2NO31] ONITUO2 + NO3 -> 2.588*NO2+0.8*HO2+0.79*XO2+1.412*ONITR ; 1.2e-12
816      [kONITUO2NO32] ONITUO2 + NO3 -> 0.232*CH2O+0.772*CH3CHO+0.418*MEK ; 1.2e-12
817
818      [kONITUO2HO2] ONITUO2 + HO2 -> 0.7*ONITR+0.3*ONITUO2 ; 1.9e-13, 1300
819
820      [kONITROH] ONITR + OH -> MCO3 + 0.75*HNO3 + 0.25*NO2 + 0.25*H2O; 1.5e-11
821      [kONITRNO3] ONITR + NO3 -> MCO3 + 0.4*HNO3 + 0.8*NO2 + 0.5*NO; 1.4e-12, -1860
822*   === end of organic nitrates ===
823
824*   =================================
825*   === methyl-ethyl-ketone cycle ===
826*   =================================
827*** Next reaction in 2 lines (products doubled)
828      [kMEKO2NO1] MEKO2 + NO -> 2.0*NO2+2.658*CH3CHO+1.2*CH3CO3+0.14*CH2O ; 1.35e-12, 360
829      [kMEKO2NO2] MEKO2 + NO -> 0.8*HO2+0.394*MEK ; 1.35e-12, 360
830
831*** Next reaction in 2 lines (products doubled)
832      [kMEKO2NO31] MEKO2 + NO3 -> 2.0*NO2+2.658*CH3CHO+1.2*CH3CO3+0.14*CH2O ; 1.2e-12
833      [kMEKO2NO32] MEKO2 + NO3 -> 0.8*HO2+0.394*MEK ; 1.2e-12
834
835      [kMEKO2HO2] MEKO2 + HO2 -> MEKOOH ; 1.9e-13, 1300
836
837*** Next reaction in 2 lines (products doubled)
838      [kMEKO2CH3O21] MEKO2 + CH3O2 -> 0.61*CH3OH+1.398*HO2+1.5*CH2O+0.16*CH3CO3 ; 4.882e-13
839      [kMEKO2CH3O22] MEKO2 + CH3O2 -> 0.59*MEK+0.084*CH3COCHO+1.29*CH3CHO ; 4.882e-13
840
841      [kMEKOOHOH] MEKOOH + OH -> H2O + MEKO2; 1.9e-12, 190
842*   === end of methyl-ethyl-ketone cycle ===
843
844*   ===================================
845*   === lumped alkene species cycle ===
846*   ===================================
847      [kALKENOH] ALKEN + OH -> ALKENO2 ; 9.19e-12, -522.22
848
849*** Next reaction in 3 lines (products tripled)
850      [kALKENO31] ALKEN + O3 -> 2.7*CH3CHO + 0.27*CH3COCH3 + 1.26*OH + 0.84*O3OLSB ; 1.64e-15, -1054.84
851      [kALKENO32] ALKEN + O3 -> 0.69*ALKENO2 + 0.24*CH4 + 0.06*C2H6 + 0.9*CO ; 1.64e-15, -1054.84
852      [kALKENO33] ALKEN + O3 -> 0.03*CH3OH + 1.02*CH3O2 ; 1.64e-15, -1054.84
853
854
855      [kALKENNO3] ALKEN + NO3 -> ALKENO2 + NO2 ; 3.95e-12, -327.93
856
857*** Next reaction in 2 lines (products doubled)
858      [kALKENO2NO1] ALKENO2 + NO -> 0.068*ONITU+1.932*NO2+1.932*HO2+0.812*CH2O ; 1.35e-12, 360
859      [kALKENO2NO2] ALKENO2 + NO -> 3.332*CH3CHO+0.76*CH3COCH3 ; 1.35e-12, 360
860
861*** Next reaction in 2 lines (products doubled)
862      [kALKENO2NO31] ALKENO2 + NO3 -> 2.0*NO2+2.0*HO2+0.84*CH2O+1.448*CH3CHO ; 1.2e-12, 360
863      [kALKENO2NO32] ALKENO2 + NO3 -> 0.786*CH3COCH3 ; 1.2e-12, 360
864
865      [kALKENO2HO2] ALKENO2 + HO2 -> ALKENOOH ; 1.9e-13, 1300
866
867*** Next reaction in 2 lines (products doubled)
868      [kALKENO2CH3O21] ALKENO2 + CH3O2 -> 0.61*CH3OH+0.78*HO2+1.39*CH2O+0.78*HO2 ; 6.1e-14
869      [kALKENO2CH3O22] ALKENO2 + CH3O2 -> 0.128*CH2O+0.53*CH3CHO+0.12*CH3COCH3+0.61*CH3COCHO ; 6.1e-14
870
871      [kALKENOOHOH] ALKENOOH + OH -> H2O + ALKENO2 ; 1.9e-12, 190
872*   === end of lumped alkene species cycle ===
873
874*   ===================================
875*   === lumped alkane species cycle ===
876*   ===================================
877*** Next reaction in 3 lines (products tripled)
878      [kALKANO2NO1] ALKANO2 + NO -> 0.021*CH2O+1.086*CH3CHO+0.867*CH3COCH3+1.236*MEK ; 9.0e-13, 360
879      [kALKANO2NO2] ALKANO2 + NO -> 0.246*CH3O2+0.804*XO2+2.397*NO2+1.347*HO2 ; 9.0e-13, 360
880      [kALKANO2NO3] ALKANO2 + NO -> 0.6*ONITU ; 9.0e-13, 360
881
882*** Next reaction in 2 lines (products doubled)
883      [kALKANO2NO31] ALKANO2 + NO3 -> 2.0*NO2+1.124*HO2+0.672*XO2+0.202*CH3O2 ; 1.2e-12
884      [kALKANO2NO32] ALKANO2 + NO3 -> 1.034*MEK+0.002*CH2O+0.908*CH3CHO ; 1.2e-12
885
886      [kALKANO2HO2] ALKANO2 + HO2 -> ALKANOOH ; 1.9e-13, 1300
887
888*** Next reaction in 2 lines (products doubled)
889      [kALKANO2CH3O21] ALKANO2 + CH3O2 -> 0.61*CH3OH+1.252*HO2+1.392*CH2O+0.63*MEK ; 1.88262e-13
890      [kALKANO2CH3O22] ALKANO2 + CH3O2 -> 0.28*XO2+0.024*CH3O2+0.09*CH3COCH3+0.884*CH3CHO ; 1.88262e-13
891
892      [kALKANOOHOH] ALKANOOH + OH -> H2O + ALKANO2 ; 1.9e-12, 190
893*   === end of lumped alkane species cycle ===
894
895*   =====================================
896*   === lumped aromatic species cycle ===
897*   =====================================
898      [kAROMOH] AROM + OH -> 0.77*AROMO2+0.212*HO2 ; 1.01e-11, 58.45
899
900*** Next reaction in 2 lines (products doubled)
901      [kAROMO2NO1] AROMO2 + NO -> 2.0*NO2+3.316*HO2+0.846*CH3COCHO+1.316*CO ; 1.35e-12, 360
902      [kAROMO2NO2] AROMO2 + NO -> 1.316*CH3CO3 ; 1.35e-12, 360
903
904*** Next reaction in 2 lines (products doubled)
905      [kAROMO2NO31] AROMO2 + NO3 -> 2.0*NO2+3.316*HO2+0.846*CH3COCHO+1.316*CO ; 1.2e-12
906      [kAROMO2NO32] AROMO2 + NO3 -> 1.316*CH3CO3 ; 1.2e-12
907
908      [kAROMO2HO2] AROMO2 + HO2 -> AROMOOH ; 1.9e-13, 1300
909
910*** Next reaction in 2 lines (products doubled)
911      [kAROMO2CH3O21] AROMO2 + CH3O2 -> 0.61*CH3OH+1.83*HO2+1.39*CH2O+0.174*CH3COCHO ; 1.155e-13
912      [kAROMO2CH3O22] AROMO2 + CH3O2 -> 0.27*CO+0.27*CH3CO3 ; 1.155e-13
913
914      [kAROMOOHOHAROMO] AROMOOH + OH -> H2O + AROMO2 ; 1.9e-12, 190
915*   === end of lumped aromatic species cycle ===
916
917*   =====================================
918*   === extra organic peroxy radicals ===
919*   =====================================
920      [kXO2NO] XO2 + NO -> NO2 + HO2 ; 2.7e-12, 360
921      [kXO2NO3] XO2 + NO3 -> NO2 + HO2 ; 2.4e-12
922      [kXO2HO2] XO2 + HO2 -> XOOH ; 1.9e-13, 1300
923      [kXO2CH3O2] XO2 + CH3O2 -> 0.305*CH3OH + 0.39*HO2 + 0.695*CH2O ; 1.22e-13
924      [kXO2CH3CO3] XO2 + CH3CO3 -> 0.275*CH3COOH + 0.725*CO2 + 0.725*CH3O2 ; 7.37e-13
925      [kXOOHOHXO2] XOOH + OH -> H2O + XO2 ; 1.9e-12, 190
926*   === end of extra organic peroxy radicals ===
927
928*     other reactions (mostly for testing)
929*      N + NO2 -> N2O + O ; 5.8e-12, 220
930
931*   =========================================================
932*   === end of section with Arrhenius type rate constants ===
933*   =========================================================
934
935
936   Endent
937
938   Heterogeneous
939      HNO3
940      H2O2
941      HNO2
942      HNO4
943      CH3OOH
944      CH3OH
945      CH2O
946      C2H5OH
947      CH3CHO
948      CH3COOH
949      CH3COOOH
950      CH3COCHO
951      CH3COCH3
952      C2H5OOH
953      MVK
954      MEK
955      PAN
956      ONITR
957      ONITU
958
959      C3H7OOH
960      PROPEOOH
961      PROPAOOH
962      PCHO
963      MACROOH
964      MEKOOH
965      ALKANOOH
966      ALKENOOH
967      AROMOOH
968      XOOH
969
970      Pb210
971   Endent
972
973   Ext Forcing
974      NO, O3L, COLD
975      CO, CH4
976   Endent
977
978ENDPAR
979
980
981   TRANSPORT
982
983     hor-advect
984
985        O3, O, O1D, Rn222, Pb210
986        MCF, O3I, O3S, H2
987        H2O2, N2O, NO
988        NO2,  NO3, HNO2
989        HNO3, HNO4, N2O5
990        CH4
991        CO,CH3OOH, CH3OH
992        CH2O, C2H6, C2H4
993        C3H8, C3H6,C2H2
994        ISOP, APIN
995        C2H5OH, CH3CHO
996        CH3COOH, CH3COOOH
997        CH3COCHO
998        CH3COCH3, C2H5OOH
999        C3H7OOH, PROPEOOH
1000        PROPAOOH, PAN, MPAN
1001        MACR, MVK
1002        O3OLSB, MEK, PCHO
1003        ISOPNO3, APINO3
1004        APINPAN, PCO3PAN
1005        ONITU,  ONITR   
1006        ALKAN, ALKEN, AROM
1007        MACROOH, MEKOOH
1008        ALKANOOH, ALKENOOH
1009        AROMOOH, XOOH
1010        O3L, COLD
1011
1012*       All
1013     endlst
1014
1015     ver-advect
1016
1017        O3, O, O1D, Rn222, Pb210
1018        MCF, O3I, O3S, H2
1019        H2O2, N2O, NO
1020        NO2,  NO3, HNO2
1021        HNO3, HNO4, N2O5
1022        CH4
1023        CO,CH3OOH, CH3OH
1024        CH2O, C2H6, C2H4
1025        C3H8, C3H6,C2H2
1026        ISOP, APIN
1027        C2H5OH, CH3CHO
1028        CH3COOH, CH3COOOH
1029        CH3COCHO
1030        CH3COCH3, C2H5OOH
1031        C3H7OOH, PROPEOOH
1032        PROPAOOH, PAN, MPAN
1033        MACR, MVK
1034        O3OLSB, MEK, PCHO
1035        ISOPNO3, APINO3
1036        APINPAN, PCO3PAN
1037        ONITU,  ONITR   
1038        ALKAN, ALKEN, AROM
1039        MACROOH, MEKOOH
1040        ALKANOOH, ALKENOOH
1041        AROMOOH, XOOH
1042        O3L, COLD
1043
1044*       All
1045     endlst
1046
1047     convection
1048
1049        O3, O, O1D, Rn222, Pb210
1050        MCF, O3I, O3S, H2
1051        H2O2, N2O, NO
1052        NO2,  NO3, HNO2
1053        HNO3, HNO4, N2O5
1054        CH4
1055        CO,CH3OOH, CH3OH
1056        CH2O, C2H6, C2H4
1057        C3H8, C3H6,C2H2
1058        ISOP, APIN
1059        C2H5OH, CH3CHO
1060        CH3COOH, CH3COOOH
1061        CH3COCHO
1062        CH3COCH3, C2H5OOH
1063        C3H7OOH, PROPEOOH
1064        PROPAOOH, PAN, MPAN
1065        MACR, MVK
1066        O3OLSB, MEK, PCHO
1067        ISOPNO3, APINO3
1068        APINPAN, PCO3PAN
1069        ONITU,  ONITR   
1070        ALKAN, ALKEN, AROM
1071        MACROOH, MEKOOH
1072        ALKANOOH, ALKENOOH
1073        AROMOOH, XOOH
1074        O3L, COLD
1075
1076*       All
1077     endlst
1078
1079     pblayer
1080
1081        O3, O, O1D, Rn222, Pb210
1082        MCF, O3I, O3S, H2
1083        H2O2, N2O, NO
1084        NO2,  NO3, HNO2
1085        HNO3, HNO4, N2O5
1086        CH4
1087        CO,CH3OOH, CH3OH
1088        CH2O, C2H6, C2H4
1089        C3H8, C3H6,C2H2
1090        ISOP, APIN
1091        C2H5OH, CH3CHO
1092        CH3COOH, CH3COOOH
1093        CH3COCHO
1094        CH3COCH3, C2H5OOH
1095        C3H7OOH, PROPEOOH
1096        PROPAOOH, PAN, MPAN
1097        MACR, MVK
1098        O3OLSB, MEK, PCHO
1099        ISOPNO3, APINO3
1100        APINPAN, PCO3PAN
1101        ONITU,  ONITR   
1102        ALKAN, ALKEN, AROM
1103        MACROOH, MEKOOH
1104        ALKANOOH, ALKENOOH
1105        AROMOOH, XOOH
1106        O3L, COLD
1107
1108*       All
1109     endlst
1110
1111   ENDPAR
1112
1113
1114   SIMULATION PARAMETERS
1115
1116      Spatial Dimensions
1117         Longitude points = XNBPOINT
1118         Latitude  points = 1
1119         Vertical  points = XLEV
1120         GCM long = XLON
1121         GCM lat = XLAT
1122      Endent
1123
1124      Numerical Control
1125         Implicit Iterations = 30
1126         EBI Iterations = 35
1127      Endent
1128
1129      Surface Flux
1130         N2O
1131         CH4
1132         CO
1133         H2
1134         NO
1135         MCF
1136         C2H5OH
1137         C2H6
1138         C3H8
1139         ALKAN
1140         C2H4
1141         C3H6
1142         ALKEN
1143         C2H2
1144         AROM
1145         CH2O
1146         CH3CHO
1147         CH3COCH3
1148         MEK
1149         MVK
1150         CH3COOH
1151         ISOP
1152         APIN
1153
1154      Endent
1155
1156
1157      Version Options
1158         machine = sx5
1159         work dir = $QSUB_WORKDIR/run
1160         subfile = lmdz.job
1161         multitask = off
1162         norms   = off
1163         fixer   = off
1164         cpus    = 1
1165         relhum = on
1166         geoheight = on
1167         userhook = on
1168         namemod = on
1169         transmod = on
1170         tavgprnt = on
1171         modules = on
1172         netcdfdouble = on
1173      Endent
1174
1175      Execution Options
1176         Qsub file = yes
1177      Endent
1178
1179      Job Control
1180         Simulation length = 180d
1181         Simulation Time Step = 1200
1182         Cray Time Limit = 200h
1183         Cray Memory = 120
1184         Case = test
1185         Restart = true
1186         Crayque = reg
1187      Endent
1188
1189      Inputs
1190         Start time = 2Y:01Mon:4d
1191         Dynamics MSS file = /STACY/ccm2/fo02/hist/h0023
1192         Dynhisttape = short
1193         Multi level fields = 15
1194         Single level fields = 6
1195         Ic MSS file = /DIDIER/ctm/mozv1std/hist/h000
1196      Endent
1197
1198      Outputs
1199         Write frequency = 1d
1200         Start File Number = 001
1201         Density = 4
1202         Retention time = 1y
1203
1204        Species
1205          Inst
1206            All
1207          Endlst
1208          Avgr
1209            All
1210          Endlst
1211        Endent
1212
1213        Group Members
1214          Inst
1215            All
1216          Endlst
1217          Avgr
1218            All
1219          Endlst
1220        Endent
1221
1222        Surface Flux
1223          Inst
1224            All
1225          Endlst
1226          Avgr
1227            All
1228          Endlst
1229        Endent
1230
1231        Deposition Velocity
1232          Inst
1233            O3, Pb210
1234          Endlst
1235          Avgr
1236            O3, Pb210
1237          Endlst
1238        Endent
1239
1240        Temperature = avgr, inst
1241        Watervapor = avgr, inst
1242        Surface Pressure = avgr, inst
1243
1244        Photorates
1245          Inst
1246            All
1247          Endlst
1248          Avgr
1249            All
1250          Endlst
1251        Endent
1252
1253        Reaction rates
1254          Inst
1255          Endlst
1256          Avgr
1257          Endlst
1258        Endent
1259
1260        Washout rates
1261          Inst
1262            HNO3, H2O2
1263          Endlst
1264          Avgr
1265            HNO3, H2O2
1266          Endlst
1267        Endent
1268
1269        External forcing
1270          Inst
1271            NO
1272          Endlst
1273          Avgr
1274            NO
1275          Endlst
1276        Endent
1277
1278        Print time step = 12h
1279
1280
1281      Endent
1282
1283
1284   ENDPAR
1285
1286ENDSIM
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