Chemistry Working Group: Difference between revisions

From Geos-chem
Jump to navigation Jump to search
 
(197 intermediate revisions by 17 users not shown)
Line 1: Line 1:
<big><big><strong>Oxidants and Chemistry Working Group</strong></big></big>
All users interested in the GEOS-Chem chemistry scheme and associated processes (photolysis, heterogeneous, deposition) are encouraged to subscribe to the chemistry email list (click on the link in the [[#Contact information|contact information section]] below).
All users interested in the GEOS-Chem chemistry scheme and associated processes (photolysis, heterogeneous, deposition) are encouraged to subscribe to the chemistry email list (click on the link in the [[#Contact information|contact information section]] below).


Line 6: Line 4:


{| border=1 cellspacing=0 cellpadding=5
{| border=1 cellspacing=0 cellpadding=5
|-
|-valign="top"
|'''Oxidants and Chemistry Working Group Chair'''
!width="300px" bgcolor="#CCCCCC"|Oxidants and Chemistry Working Group Co-Chairs
|[http://www.env.leeds.ac.uk/~lecmje/lecmje Mat Evans]
|width="600px"|
[http://www.gfdl.noaa.gov/jingqiu-mao Jingqiu Mao]
*[http://www.barronh.com Barron Henderson] (GitHub: [https://github.com/barronh @barronh])
|-
*[http://hs.umt.edu/luhu/people.php Lu Hu] (GitHub: [https://github.com/luhu0 @luhu0])
|'''Oxidants and Chemistry Working Group email list'''
*[https://www.jessicahaskinsphd.com/ Jessica Haskins] (Github: [https://github.com/jhaskinsPhD jhaskinsPhD])
|<tt>geos-chem-oxidants@seas.harvard.edu</tt>
*[https://www.kelvinbates.com/ Kelvin Bates] (Github: [https://github.com/kelvinhb @kelvinb])
|-
|'''To subscribe to email list'''
|Send email to [mailto:geos-chem-oxidants-join@seas.harvard.edu <tt>geos-chem-oxidants-join@seas.harvard.edu</tt>]
|-
|'''To unsubscribe from email list'''
|Send email to [mailto:geos-chem-oxidants-leave@seas.harvard.edu <tt>geos-chem-oxidants-leave@seas.harvard.edu</tt>]
|}
 
== Current GEOS-Chem Chemistry Projects (please add yours!) ==
{| border=1 cellspacing=0 cellpadding=5
|- bgcolor="#cccccc"
!User Group
!Description
!Contact Person
!Date Added
|-
|Caltech/Harvard
|Examining the effects of isoprene nitrates and epoxide on tropical ozone and OH using SHADOZ and OMI measurements
|[mailto:paulot@caltech.edu Fabien Paulot] <br>[mailto:jmao@seas.harvard.edu Jingqiu Mao]
|April 28, 2009
|-
|Caltech/Harvard
|Examining the HCHO yield, OH recycling and ozone production with INTEX-A observations from new isoprene chemistry
|[mailto:jmao@seas.harvard.edu Jingqiu Mao ] <br>[mailto:paulot@caltech.edu Fabien Paulot]
|April 28, 2009
|-
|NIA / LaRC
|Tropospheric ozone over East Asia: Ozonesonde observations and modeling analysis
|[mailto:yiqiang.zhang@nianet.org Yiqiang Zhang ] <br>[mailto:hyl@nianet.org Hongyu Liu]
|June 29, 2010
|-
|U. Wollongong
|Tropospheric ozone precursors over Australasia: Using GEOS-Chem to interpret FTIR measurements of CO, NO2 and HCHO
|[mailto:rb864@uowmail.edu.au Rebecca Buchholz ]
|May 19, 2011
|}


== Current GEOS-Chem Chemistry Issues (please add yours!) ==
|-valign="top"
!bgcolor="#CCCCCC"|Oxidants and Chemistry Working Group email list
|<tt>geos-chem-oxidants [at] g.harvard.edu</tt>


=== Isoprene chemistry ===
|-valign="top"
I've created a page with some of the recent literature on isoprene chemistry. Please add more papers as they come along! ([[User:mje| MJE Leeds]])
!bgcolor="#CCCCCC"|To subscribe to email list
|Either
*Send an email to <tt>geos-chem-oxidants+subscribe [at] g.harvard.edu</tt>
Or
*Go to the [https://groups.google.com/a/g.harvard.edu/forum/#!forum/geos-chem-oxidants GEOS-Chem Oxidants and Chemistry]
*Click on '''Subscribe to this group'''


[[isoprene]]
|-valign="top"
!bgcolor="#CCCCCC"|To unsubscribe from email list
|Either
*Send an email to <tt>geos-chem-oxidants+unsubscribe [at] g.harvard.edu</tt>
Or
*Go to the [https://groups.google.com/a/g.harvard.edu/forum/#!forum/geos-chem-oxidants GEOS-Chem Oxidants and Chemistry]
*Click on the '''My Settings''' button
*Click on '''Leave this group'''


=== Centralizing chemistry time step===
|}
Current set up:
<pre>
2x2.5:
timestep 1 : transport (15min) + Chemistry (60min)
timestep 2: transport (15 min)
timestep 3 : transport (15min)
timestep 4: transport (15 min)--------------------------->output
timestep 5 : transport (15min) + Chemistry (60min)
timestep 6: transport (15 min)
timestep 7 : transport (15min)
timestep 8: transport (15 min)--------------------------->output
</pre>


Fix: (provided by Lin Zhang)
--[[User:Bmy|Bob Y.]] ([[User talk:Bmy|talk]]) 18:29, 21 August 2015 (UTC)
In time_mod.f, change this line
<pre>
FLAG = ( MOD( ELAPSED_MIN, TS_CHEM ) == 0 )
</pre>


to
== Current GEOS-Chem Chemistry Projects (please add yours!) ==
<pre>
{| border=1 cellspacing=0 cellpadding=5
      ! changes for proper chemistry time (lzh, ccc, 03/20/2010)
|- bgcolor="#cccccc"
      INTEGER :: M
!width="200px"|User Group
!width="600px"|Description
!width="150px"|Contact Person
!width="100px"|Date Added


      !=================================================================
|-valign="top"
      ! ITS_TIME_FOR_CHEM begins here!
|NASA LARC
      !=================================================================
|Scheme for higher PN production from aromatics, MEK, monoterpenes, glycolaldehyde, and 1,3-butadiene
|[mailto:katherine.travis@nasa.gov Katherine R. Travis]
|19 Sep 2023


      ! Get multiplier between transport and chemistry:
      M = TS_CHEM/TS_DYN


      ! Divide by 2 (get middle). KEEP INTEGERS!!!!
|-valign="top"
      M = MAX( M/2, 1 )
|Columbia University
|Automated model reduction isoprene oxidation mechanism
|[mailto:benjamin.yang@columbia.edu Benjamin Yang]<br>
[mailto:danielmw@ldeo.columbia.edu Dan Westervelt]
|12 Sep 2023


      ! Is it time for chemistry?
|-valign="top"
      !FLAG = ( MOD( ELAPSED_MIN, TS_CHEM ) == 0 )
|NOAA CSL
      FLAG = ( MOD( ELAPSED_MIN, TS_CHEM ) == (M-1)*TS_DYN )
|JPL Kinetic Review Update/C-N balance/stoichiometry update
|[mailto:khbates@ucdavis.edu Kelvin Bates]
|01 Jul 2023


      ! Might be M+1 or M didn't think it through completely. And we may want
|-valign="top"
      ! to calculate M only once, so put it as a module variable
|University of York
      ! (and change the name)
|Nitrate Photolysis
</pre>
|[mailto:mat.evans@york.ac.ul Mat Evans]<br>
[mailto:matthew.rowlinson@york.ac.ul Matthew Rowlinson]
|08 Jun 2022


In this way, chemistry time step is put in the center of transport time steps.
|-valign="top"
|University of York
|Halogen reverse reactions
|[mailto:mat.evans@york.ac.ul Mat Evans]<br>
[mailto:hansen.cao@york.ac.ul Hansen Cao]
|01 Jun 2022


|-valign="top"
|University of York
|Chlorine chemistry
|[mailto:mat.evans@york.ac.ul Mat Evans]<br>
[mailto:al1916@york.ac.uk Amy Lees]
|01 Oct 2022


===Problem when calling planeflight diagnostics===
|-valign="top"
|Harvard University and<br>MPIC-Mainz
|Further development of [https://kpp.readthedocs.io The Kinetic PreProcessor (KPP)]
|[mailto:yantosca@seas.harvard.edu Bob Yantosca] (GCST)
|03 Jun 2022


|-valign="top"
|Harvard University
|Adding an adaptive solver capability into [https://kpp.readthedocs.io KPP]
|[mailto:hplin@seas.harvard.edu Haipeng Lin]
|03 Jun 2022


This code caused the model to crash when you call planeflight diagnostics.  
|-valign="top"
<pre>
|GCST
Because originally in main.f,
|Migrating the Hg chemistry mechanism to [https://kpp.readthedocs.io KPP]
TS_DYN=15min
|[mailto:yantosca@seas.harvard.eduard.edu Bob Yantosca] (GCST)
TS_CHEM=60min
|03 Jun 2022
TS_DIAG=60min


TCTTT(T is transport, C is chemistry)
|-valign="top"
|GCST
|Adding a CO-CO2-CH4-OCS chemistry mechanism with [https://kpp.readthedocs.io KPP]
|[mailto:yantosca@seas.harvard.eduard.edu Bob Yantosca] (GCST)
|03 Jun 2022


ITS_TIME_FOR_DYN()-->FLAG = ( MOD( ELAPSED_MIN, TS_DYN ) == 0 )--> Do dynamics
|-valign="top"
ITS_TIME_FOR_CHEM()-->FLAG = ( MOD( ELAPSED_MIN, TS_CHEM ) == 0 )--> Do chemistry (call setup_planeflight based on ITS_A_NEW_DAY in chemdr.f)
|U Montana
|Furans chemistry in MCM and in GEOS-Chem
|[mailto:lixu.jin@umontana.edu Lixu Jin]<br>[mailto:lu.hu@mso.umt.edu Lu Hu]
|21 May 2022


CALL TIMESTAMP_DIAG
|-valign="top"
CALL SET_ELAPSED_MIN-->ELAPSED_MIN = ELAPSED_MIN + TS_DYN--> after this is done, it is not a new day any more.
|U Wollongong
CALL SET_CURRENT_TIME
|Evaluation of aromatic oxidation products using new observational constraints
|[mailto:smm997@uowmail.edu.au Stephen MacFarlane]<br>[mailto:jennyf@uow.edu.au Jenny Fisher]
|9 June 2022


ITS_TIME_FOR_DIAG() -->FLAG = ( MOD( ELAPSED_MIN, TS_DIAG ) == 0 )-->including call Planeflight.
|-valign="top"
</pre>
|U Wollongong, U Sydney, UNSW
Since we move chemistry time step to the middle of transport, TTCTT, chemdr.f won't call setup_planeflight anymore. So the model will crash when it calls planeflight during diag output (no initialization).
|Impacts of photophysical oxidation of aldehydes
|[mailto:paolos@uow.edu.au Paolo Sebastianelli]<br>[mailto:jennyf@uow.edu.au Jenny Fisher]
|10 June 2024


===Fix provided by Bob Y.===
|-valign="top"
replace these lines in chemdr.f
|UNSW, U Wollongong
<pre>
|GEOS-Chem simulation of HFO and CF3CHO chemistry
IF ( ND40 > 0 .and. ITS_A_NEW_DAY() ) THEN
|[mailto:b.killen@unsw.edu.au Beth Killen]<br>[mailto:jennyf@uow.edu.au Jenny Fisher]
CALL SETUP_PLANEFLIGHT
|10 June 2024
ENDIF
</pre>
with:
<pre>
        INTEGER                  :: DATE                       
        INTEGER, SAVE            :: DATE_PREV = -1 
................
      !=================================================================
      ! At the beginning of each new day, call SETUP_PLANEFLIGHT
      ! to see if there are any plane flight points to be processed
      !=================================================================


      ! Get todays' date
|-valign="top"
      DATE = GET_NYMD()
|University of California, Riverside
   
|Updates to DMS oxidation scheme
      ! If this is the first chem timestep of a new day, then we need to
|[mailto:wporter@ucr.edu William Porter]
      ! call SETUP_PLANEFLIGHT.  If chemistry is turned on, then we need
|26 August 2020
      ! to place this call here, so as to make sure that the chemical
      ! mechanism files (read by READER and READCHEM) have been loaded.
      IF ( ND40 .and. DATE /= DATE_PREV ) THEN
        print*, '### Called SETUP_PLANEFLIGHT'
        CALL SETUP_PLANEFLIGHT
        DATE_PREV = DATE
      ENDIF


</pre>
|-valign="top"
The idea is that you want to call SETUP_PLANEFLIGHT on the first chemical timestep of a new day. However, this is no longer just when NHMS == 000000. A better way to test that just to see when the date is not the same as the previous date.
|Harvard University
|Overhaul of cloud pH code including: use of Newton's method and addition of crustal cations and organic acids
|[mailto:vshah@g.harvard.edu Viral Shah]<br>[mailto:jmoch@g.harvard.edu Jonathan Moch]
|5 May 2019


--[[User:Jmao|Jmao]] 14:17, 14 June 2011 (EDT)
|-valign="top"
|U Alaska Fairbanks
|Monoterpene oxidation and its impact on SOA formation
|[mailto:yzheng4@alaska.edu Yiqi Zheng]<br>[mailto:jmao2@alaska.edu Jingqiu Mao]
|21 April 2019


=== yield of isoprene nitrates ===
|-valign="top"
[mailto:paulot@caltech.edu Fabien Paulot] found a problem in current chemistry scheme.  In [[GEOS-Chem v8-02-01]] and beyond, isoprene nitrates are produced twice: one through channel A and one through 10% loss in channel B. This makes the loss of NOx larger than it should be (18.7% vs. 10%) and also reduces the yield of MVK/MACR/CH2O by about 13%.
| FSU
|Stratosphere-troposphere coupling, improvements to UCX & H2 chemistry
|[mailto:cdholmes@fsu.edu Chris Holmes]
|May 2017


A  453 2.70E-12  0.0E+00    350 1 B  0.00    0.    0.       
|-valign="top"
        5.00E+00  0.0E+00      0 0    0.00    0.    0.       
|FSU
      RIO2          +    NO                                             
|Methane and methyl chloroform lifetimes
=0.900NO2          +0.900HO2          +0.340IALD          +0.340MVK   
|[mailto:cdholmes@fsu.edu Chris Holmes]
+0.220MACR          +0.560CH2O          +                  + 
|May 2017
         
A  453 2.70E-12  0.0E+00    350 1 A  0.00    0.    0.       
        5.00E+00  0.0E+00      0 0    0.00    0.    0.        
      RIO2          +    NO                                             
=1.000HNO3          +                  +                  +           


So it should be corrected as (no channel A):
|-valign="top"
|FSU
|Arctic halogen & ozone chemistry
|[mailto:cdholmes@fsu.edu Chris Holmes]
|May 2017
|}


A  453 2.70E-12  0.0E+00    350 0 0  0.00    0.    0.       
== Current GEOS-Chem Chemistry Issues (please add yours!) ==
      RIO2          +    NO                                             
=0.900NO2          +0.900HO2          +0.340IALD          +0.340MVK   
+0.220MACR          +0.560CH2O          +                  +     
D  453 2.70E-12  0.0E+00    350 1 A  0.00    0.    0.       
        5.00E+00  0.0E+00      0 0    0.00    0.    0.       
      RIO2          +    NO                                             
=1.000HNO3          +                  +                  + 
 
--[[User:Jmao|J Mao.]] 18:04, 30 Aug 2010 (EDT)
 
=== rate of HNO4 ===
[mailto:ecbrow@berkeley.edu Ellie Browne] found a typo in the globchem.dat (v8-02-01 and beyond)
<pre>
A  73 9.52E-05  3.2E+00 -10900 1 P  0.60    0.    0.       
      1.38E+15  1.4E+00 -10900 0    0.00    0.    0.       
      HNO4          +                        M                               
=1.000HO2          +1.000NO2          +                  +
</pre>
This should be corrected as:
<pre>
A  73 9.52E-05  3.4E+00 -10900 1 P  0.60    0.    0.       
      1.38E+15  1.1E+00 -10900 0    0.00    0.    0.       
      HNO4          +                        M                               
=1.000HO2          +1.000NO2          +                  +
</pre>
The difference is within 2%.
 
--[[User:Jmao|J Mao.]] 19:04, 30 Aug 2010 (EDT)
=== HO2 + CH2O ===
Scheme does not contain the HO2 + CH2O --> Adduct reaction (MJE Leeds)
 
Hermans, I., et al. (2005), Kinetics of alpha-hydroxy-alkylperoxyl radicals in oxidation
processes. HO2 center dot-initiated oxidation of ketones/aldehydes near the tropopause,
Journal of Physical Chemistry A, 109(19), 4303-4311.
 
According to this paper, this reaction is significant when Temperature is below 220K.
 
--[[User:Jmao|J Mao.]] 15:00, 10 Aug 2009 (EDT)
 
=== near-IR photolysis of HNO4 ===
1. Since FastJX already takes this into account with cross section data at 574nm, we do not need to redo this in <tt>calcrate.f</tt>.  We can therefore comment out this entire IF block:
        !---------------------------------------------------------------------
        ! Prior to 10/27/09:
        ! FastJX has taken near-IR photolysis into account with
        ! cross section at 574nm, so we don't need to add 1e-5 anymore.
        ! According to Jimenez et al., "Quantum yields of OH, HO2 and
        ! NO3 in the UV photolysis of HO2NO2", PCCP, 2005, we also
        ! changed the branch ratio from 0.67(HO2)/0.33(OH) to 0.95/0.05
        ! This will put most weight of near-IR photolysis on HO2 channel.
        ! (jmao, bmy, 10/27/09)
        !
        !!==============================================================
        !! HARDWIRE addition of 1e-5 s-1 photolysis rate to
        !! HNO4 -> HO2+NO2 to account for HNO4 photolysis in near-IR --
        !! see Roehl et al. 'Photodissociation of peroxynitric acid in
        !! the near-IR', 2002. (amf, bmy, 1/7/02)
        !!
        !! Add NCS index to NKHNO4 for SMVGEAR II (gcc, bmy, 4/1/03)
        !!==============================================================
        !IF ( NKHNO4(NCS) > 0 ) THEN
        !
        !  ! Put J(HNO4) in correct spot for SMVGEAR II
        !  PHOTVAL = NKHNO4(NCS) - NRATES(NCS)
        !  NKN    = NKNPHOTRT(PHOTVAL,NCS)
        !
        !  DO KLOOP=1,KTLOOP
        !      RRATE(KLOOP,NKN)=RRATE(KLOOP,NKN) + 1d-5
        !  ENDDO
        !ENDIF
        !---------------------------------------------------------------------
 
 
2. We need to change the branch ratio of HNO4 photolysis in <tt>ratj.d</tt>.  Change these lines from:
 
13 HNO4      PHOTON    OH        NO3                  0.00E+00  0.00    33.3  HO2NO2
14 HNO4      PHOTON    HO2        NO2                  0.00E+00  0.00    66.7  HO2NO2
 
to:
 
13 HNO4      PHOTON    OH        NO3                  0.00E+00  0.00      5.0  HO2NO2
14 HNO4      PHOTON    HO2        NO2                  0.00E+00  0.00    95.0  HO2NO2
 
This is based on Jimenez et al. (Quantum yields of OH, HO2 and NO3 in the UV photolysis of HO2NO2, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2005) shows that HO2 yield should be 0.95 and OH yield should be 0.05 for wavelength above 290nm.
 
This way all the near-IR photolysis will have most weight on HO2 channel(Stark et al., Overtone dissociation of peroxynitric acid (HO2NO2): Absorption cross sections and photolysis products, JOURNAL OF PHYSICAL CHEMISTRY A, 2008).


This update has now been added to the [http://acmg.seas.harvard.edu/geos/wiki_docs/chemistry/chemistry_updates_v6.pdf chemistry mechanism documentation file].
=== Carbon balance ===


--[[User:Jmao|J Mao.]] 11:00, 26 Oct 2009 (EDT)
==== Script for evaluating carbon balance ====


== Documentation ==
'''''[http://www.barronh.com/ Barron Henderson] wrote:'''''


*[http://acmg.seas.harvard.edu/geos/wiki_docs/chemistry/chemistry_updates_v6.pdf Updated chemical reactions] that will be used in [[GEOS-Chem v8-02-04]] and higher.
<blockquote>[I created] an evaluation script to preserve balances going forward as the mechanism evolves (e.g., as isoprene gets updated).  
* [http://acmg.seas.harvard.edu/geos/wiki_docs/chemistry/chemistry_updates_v5.pdf Updated chemical reactions] now used in [[GEOS-Chem v8-02-01]] through [[GEOS-Chem v8-02-03]].
Currently, this done using an off-line script described in a [http://www.evernote.com/l/ATuCIZsKADFPPKnKQBlk07TFevitHHQ1Q_o/ linked note]. The approach is pretty straight-forward, but could be expanded to check conservation of functional groups as suggested by Mat.
**All typos have now been corrected in the present file.
* [http://acmg.seas.harvard.edu/geos/wiki_docs/chemistry/jv_spec_format.pdf Format of FAST-J input file <tt>jv_spec.dat</tt>]


--[[User:Bmy|Bob Y.]] 15:41, 27 October 2009 (EDT)
Longer term, the same technique would ideally be built-in to the standard KPP as an optional report. I discussed it with Michael Long and we both think that KPP has most of the capability for atom conservation (if not all). It may simply be a matter of defining the chemical formulas in the *.spc file.</blockquote>

Latest revision as of 14:47, 23 September 2024

All users interested in the GEOS-Chem chemistry scheme and associated processes (photolysis, heterogeneous, deposition) are encouraged to subscribe to the chemistry email list (click on the link in the contact information section below).

Contact information

Oxidants and Chemistry Working Group Co-Chairs
Oxidants and Chemistry Working Group email list geos-chem-oxidants [at] g.harvard.edu
To subscribe to email list Either
  • Send an email to geos-chem-oxidants+subscribe [at] g.harvard.edu

Or

To unsubscribe from email list Either
  • Send an email to geos-chem-oxidants+unsubscribe [at] g.harvard.edu

Or

--Bob Y. (talk) 18:29, 21 August 2015 (UTC)

Current GEOS-Chem Chemistry Projects (please add yours!)

User Group Description Contact Person Date Added
NASA LARC Scheme for higher PN production from aromatics, MEK, monoterpenes, glycolaldehyde, and 1,3-butadiene Katherine R. Travis 19 Sep 2023


Columbia University Automated model reduction isoprene oxidation mechanism Benjamin Yang

Dan Westervelt

12 Sep 2023
NOAA CSL JPL Kinetic Review Update/C-N balance/stoichiometry update Kelvin Bates 01 Jul 2023
University of York Nitrate Photolysis Mat Evans

Matthew Rowlinson

08 Jun 2022
University of York Halogen reverse reactions Mat Evans

Hansen Cao

01 Jun 2022
University of York Chlorine chemistry Mat Evans

Amy Lees

01 Oct 2022
Harvard University and
MPIC-Mainz 		Further development of The Kinetic PreProcessor (KPP) Bob Yantosca (GCST) 03 Jun 2022
Harvard University Adding an adaptive solver capability into KPP Haipeng Lin 03 Jun 2022
GCST Migrating the Hg chemistry mechanism to KPP Bob Yantosca (GCST) 03 Jun 2022
GCST Adding a CO-CO2-CH4-OCS chemistry mechanism with KPP Bob Yantosca (GCST) 03 Jun 2022
U Montana Furans chemistry in MCM and in GEOS-Chem Lixu Jin
Lu Hu 		21 May 2022
U Wollongong Evaluation of aromatic oxidation products using new observational constraints Stephen MacFarlane
Jenny Fisher 		9 June 2022
U Wollongong, U Sydney, UNSW Impacts of photophysical oxidation of aldehydes Paolo Sebastianelli
Jenny Fisher 		10 June 2024
UNSW, U Wollongong GEOS-Chem simulation of HFO and CF3CHO chemistry Beth Killen
Jenny Fisher 		10 June 2024
University of California, Riverside Updates to DMS oxidation scheme William Porter 26 August 2020
Harvard University Overhaul of cloud pH code including: use of Newton's method and addition of crustal cations and organic acids Viral Shah
Jonathan Moch 		5 May 2019
U Alaska Fairbanks Monoterpene oxidation and its impact on SOA formation Yiqi Zheng
Jingqiu Mao 		21 April 2019
FSU Stratosphere-troposphere coupling, improvements to UCX & H2 chemistry Chris Holmes May 2017
FSU Methane and methyl chloroform lifetimes Chris Holmes May 2017
FSU Arctic halogen & ozone chemistry Chris Holmes May 2017

Current GEOS-Chem Chemistry Issues (please add yours!)

Carbon balance

Script for evaluating carbon balance

Barron Henderson wrote:

[I created] an evaluation script to preserve balances going forward as the mechanism evolves (e.g., as isoprene gets updated).

Currently, this done using an off-line script described in a linked note. The approach is pretty straight-forward, but could be expanded to check conservation of functional groups as suggested by Mat.

Longer term, the same technique would ideally be built-in to the standard KPP as an optional report. I discussed it with Michael Long and we both think that KPP has most of the capability for atom conservation (if not all). It may simply be a matter of defining the chemical formulas in the *.spc file.

Retrieved from "https://wiki.seas.harvard.edu/geos-chem/index.php?title=Chemistry_Working_Group&oldid=54258"