lmc
October 10, 2023, 2:06am
1
AQCHEM − KMT solves the processes of phase transfer, chemical kinetics, ionic issociation/association, scavenging of interstitial aerosol, and wet deposition. In CCTM/src/cloud/acm_ae6_kmt/aqchem_Function.F90 file, there are 82 species and 107 reactions(process). I wonder the list of these reactions and species. Thank you!
I believe the species table depends on the mechanism selected.
Information is based on the mech.def file.
* Fall-off or pressure dependent reaction rate constants (M equals air number density):
* For rate constants with k<sub>o</sub>, k<sub>i</sub>, n, F values: k = [ k<sub>o</sub>M/(1+k<sub>o</sub>M/k<sub>i</sub>)]F<sup>G</sup>, where G=(1+(log<sub>10</sub>(k<sub>o</sub>M/k<sub>i</sub>)/n)<sup>2</sup>))<sup>-1</sup>
* For rate constants with k<sub>1</sub>, k<sub>2</sub>: k = k<sub>1</sub> + k<sub>2</sub>M
* For rate constants with k<sub>0</sub>, k<sub>2</sub>, k<sub>3</sub>: k = k<sub>0</sub> + k<sub>3</sub>M/(1+k<sub>3</sub>M/k<sub>2</sub>)
* For rate constants with k<sub>1</sub>, k<sub>2</sub>, k<sub>3</sub>: k = k<sub>1</sub> + k<sub>2</sub>M + k<sub>3</sub>
* For rate constants with the form A<_Reference_>, k equals A times a reference that represents photolysis rate, a heteorogeneous rate constant, rate constant for the given reaction or an operator. A equals one if not given.
* In the mechanism definition file, the rate is formatted as
* A~<_HETEOROGENEOUS_>
* A*K<_REACTION_>
* A/<_PHOTOLYSIS_>
* A?<_OPERATOR_>
|Label|Reaction |Rate Constant Formula| Value<br> molecules/(sec*cm<sup>3</sup>)|
|:---|:-------------------|:--------------------|:----:|
| R1 | NO2 ----> NO + O | NO2_IUPAC10 | Not Available<sup>1</sup> |
| R2 | O + O2 + M ----> O3 | 6.00E-34(T/300)<sup> -2.60</sup> | 6.0973E-34 |
| R3 | O3 + NO ----> NO2 | 2.07E-12e<sup> -1400.00/T</sup> | 1.8910E-14 |
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**The GC namelist for cb6r5_ae7_aq has the following gas phase species.**
| **Model Species** | **Definition** | **Molecular Weight** | **Explicit or Lumped** |
| ----------------- | ---------------------------------------------------------------------------- | -------------------- | ---------------------- |
| AACD | acetic acid | 60 | E |
| ACET | acetone | 58.1 | E |
| ACRO_PRIMARY | acrolein from emissions only | 56.1 | E |
| ACROLEIN | acrolein | 56.1 | E |
| ALD2 | acetaldehyde | 44 | E |
| ALD2_PRIMARY | acetaldehyde from emissions only | 44 | E |
| ALDX | aldehydes with 3 or more carbons | 58.1 | L |
| APIN | alpha pinene | 136.2 | E |
| BENZENE | benzene | 78.1 | E |
| BENZRO2 | counter species for aerosol from benzene+OH | 127 | L |
| BUTADIENE13 | 1,3-butadiene | 54 | E |
| BZO2 | peroxy radical from benzene reactions with OH | 159.1 | L |
| C2O3 | acetylperoxy radical | 75 | E |
| CAT1 | methyl catechols | 124.1 | L |
| CL | atomic chlorine | 35.5 | E |
| CL2 | molecular chlorine | 71 | E |
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