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#1943 From: Dave Goodwin <dgoodwin@...>
Date: Mon Oct 20, 2008 3:29 pm
Subject: Re: Modifying reaction rates
dggoodwin
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Wouldn't it be easiest to make the modifications in the input file?


On Dec 17, 2007, at 7:00 AM, guillaume.albouze wrote:

> Hi,
>
> I would like to make some modifications to reaction rates ( w_k
> divided by  a value  F ) and thermal & molecular diffusivities (Dth
> and Dk replaced by F.Dth and F.Dk respectively).
>
> I began looking for the reaction rates routine and was finally looking
> for a routine getNetProductionRates but I'm stuck !!! I'm lost !!! I
> finally don't know where to do my modifications.
>
> If someone has an idea, it would help me so much !!!
>
> Thanks a lot,
>
> Guillaume
>
>
>
>
> Yahoo! Groups Links
>
>
>

#1942 From: Dave Goodwin <dgoodwin@...>
Date: Mon Oct 20, 2008 2:12 pm
Subject: New Developers
dggoodwin
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I'm starting to work on a major Cantera upgrade, including:

1. New capabilities
2. Better high-level documentation: user's manuals, for example, with
step by step directions describing how to solve various types of
problems.
3. Code that is cleaner and easier to read and understand
4. Maybe even a few new graphical apps, along the lines of MixMaster,
but most-likely working through your web browser

But this will only be possible with help!  The actual coding work
will be done mostly by members of the SourceForge.net Cantera
project.  I will also refer to this group as the Cantera Developers
Group, but it's just another name for the same group of people.

At present, the Developers Group has nine members, but we will lose
some soon, since some of the members have recently changed jobs, and
no longer work with reacting flow simulation or similar problems.

So we're going to need some more people willing to volunteer their
time to help us build a better Cantera, that we can then all use!

We're looking for people who can contribute in many different ways.
I'd like to find a few good:

1. C++ programmers
2. Python programmers
3. Application specialists: How can Cantera better serve YOUR field?
4. Graphics Programmers
5. and more.. Maybe you?

If you're interested in joining the development team. send a message
describing your experience, applications, sector (university,
government, industry, etc ) to dggoodwin@....  Or
recommend one of your colleagues and I'll talk to him/her!

Thanks
Dave

#1941 From: "Moffat, Harry K" <hkmoffa@...>
Date: Wed Oct 8, 2008 4:11 pm
Subject: RE: Charge Transfer at 2-D Interfaces
hkmoffat
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Hi Steve,
 An appropriate phase to use for 2-D butler-Volmer reactions is the SurfPhase object.
 
Enclosed is a memo I wrote on duplicating the standard hydrogen electrode using Cantera. It uses the SurfPhase object to carry out 2D electrode reaction, which
can be reduced to a Butler-Volmer format under some conditions. It's not quite your case, since there's liquid water on one side of the interface, but it should get
you going.
 
The example uses the InterfaceKinetics object to simulate charge transfer reactions. The only extra parameter that is needed to specify the rate
constants for charge transfer reactions is the "beta" parameter mentioned in the write-up. Then the Butler-Volmer parameters may be calculated.
 
Best wishes,
Harry
 

Harry Moffat                                             (w) (505) 844-6912
Nanoscale and Reactive Processes            (f)   (505) 844-8251
Sandia National Laboratories                                    hkmoffa@...
P. O. Box 5800-0836
Albuquerque, NM 87185-0836

 


From: cantera@yahoogroups.com [mailto:cantera@yahoogroups.com] On Behalf Of Steven DeCaluwe
Sent: Thursday, October 02, 2008 12:55 PM
To: cantera@yahoogroups.com
Subject: [cantera] Charge Transfer at 2-D Interfaces

Hello all,

 I posted this question on the Sourceforge forum, but figured I'd ask here, as well:  Can cantera handle charge transfer reactions (using Butler-Volmer kinetics) at 2-D interfaces?

I'm currently writing a cti file for a 1-D model for an SOFC with a dense MEIC electrode.  The charge-transfer reactions (either at the electrode/electrolyte interface or at the electrode/current collector interface) take place at 2-D planar interfaces, rather than at the traditional 1-D 'triple phase boundary'.

In implementing these reactions in my cti file, I have the following questions/thoughts:

-Is there another reaction type besides "edge_reaction" that I can use for charge transfer reactions?

-If not, will utilizing an "edge_reaction" with an "ideal_interface" phase throw an error in cantera?

-Finally, if neither of the above work, my plan is just to implement my 2-D interfaces as "edge" phases, and make sure that my geometric multilpliers lead to the correct reaction rates.  Does anyone see a problem with this approach?

I'll be trying this on my own, anyway, but thought I'd check here to see if someone with more expertise had any opinions about it.

Regards,
Steven DeCaluwe

#1940 From: Steven DeCaluwe <steven.decaluwe@...>
Date: Thu Oct 2, 2008 8:06 pm
Subject: Re: error in 'rxnEqs.m'
DeCal_12
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Oops:  my sources tell me that the left-hand side on line 22 is
actually "e{i,j} = ...  "
(Thanks, Josh)

~Steven



On Oct 2, 2008, at 3:24 PM, Steven DeCaluwe wrote:

> Hi All,
>
> Just writing to report that I've caught and fixed an error in the m-
> file for 'rxnEqs' in cantera-1.7.0 for matlab.
>
> Lines 17 and 22 need to be replaced with:
>
> line 17:  e = kinetics_get(a.id,31,irxn);
>
> line 22: e = kinetics_get(a.id,31,irxn(i,j));
>
> Regards,
> Steven DeCaluwe
>

#1939 From: Steven DeCaluwe <steven.decaluwe@...>
Date: Thu Oct 2, 2008 7:24 pm
Subject: error in 'rxnEqs.m'
DeCal_12
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Hi All,

Just writing to report that I've caught and fixed an error in the m-
file for 'rxnEqs' in cantera-1.7.0 for matlab.

Lines 17 and 22 need to be replaced with:

line 17:  e = kinetics_get(a.id,31,irxn);

line 22: e = kinetics_get(a.id,31,irxn(i,j));

Regards,
Steven DeCaluwe

#1938 From: Steven DeCaluwe <steven.decaluwe@...>
Date: Thu Oct 2, 2008 6:54 pm
Subject: Charge Transfer at 2-D Interfaces
DeCal_12
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Hello all,

 I posted this question on the Sourceforge forum, but figured I'd ask here, as well:  Can cantera handle charge transfer reactions (using Butler-Volmer kinetics) at 2-D interfaces?

I'm currently writing a cti file for a 1-D model for an SOFC with a dense MEIC electrode.  The charge-transfer reactions (either at the electrode/electrolyte interface or at the electrode/current collector interface) take place at 2-D planar interfaces, rather than at the traditional 1-D 'triple phase boundary'.

In implementing these reactions in my cti file, I have the following questions/thoughts:

-Is there another reaction type besides "edge_reaction" that I can use for charge transfer reactions?

-If not, will utilizing an "edge_reaction" with an "ideal_interface" phase throw an error in cantera?

-Finally, if neither of the above work, my plan is just to implement my 2-D interfaces as "edge" phases, and make sure that my geometric multilpliers lead to the correct reaction rates.  Does anyone see a problem with this approach?

I'll be trying this on my own, anyway, but thought I'd check here to see if someone with more expertise had any opinions about it.

Regards,
Steven DeCaluwe

#1937 From: manoj kumar <manu370353@...>
Date: Wed Oct 1, 2008 7:11 am
Subject: Re: Examples of Cantera use
manu370353
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hello,
  I am a combustion student. I have created many cti files ,then I want to know how to delete the reactions one by one in cti files(eg:c3_41_mech.cti) inorder to find the changes in ignition delay period . I am a matlab user of cantera I expect the great help
 
 
                                                                         manoj


#1936 From: Dave Goodwin <dgoodwin@...>
Date: Wed Sep 17, 2008 1:22 am
Subject: Examples of Cantera use
dggoodwin
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Cantera is undergoing a major upgrade, both in the code itself, and
in the documentation and web site.  As part of this, I'd like to
collect short texts from users (like you!) describing how you use
Cantera!  Anyone can contribute, and it can be a few sentences or a
few pages, with or without graphics or figures, as you like.  Many of
these will probably go on the new Cantera web site, if you give
permission to use your text.  (We do, however, reserve the right to
edit for style, length, etc. anything that goes on the web site.)  We
will also provide a repository where you can deposited and share your
original unedited text, if you like.)

We're interested in hearing from the full range of the user
community, from students using it in classes, to the instructors of
those classes, all the way up to "power users" incorporating Cantera
into their very big supercomputer codes.

And of course we want to hear from you in the middle too, who use it
to do short equilibrium calculations, or run flat flame simulations,
for example.

Hope to hear from many of you ! The easiest way to send it may be be
as an email attachment to a message to "dgg@...".

Dave

#1935 From: "Anders Andreasen" <andr1976@...>
Date: Sun Aug 24, 2008 7:16 pm
Subject: Re: Cantera Website
andr_1976
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Dear Dave

What happened to your personal site http://blue.caltech.edu/~dgg/html where the Cantera C++ documentation was stored?

Kind regards

Anders

On Sat, Aug 23, 2008 at 12:11 PM, Dave Goodwin <dgoodwin@...> wrote:

For now at least, please access the Cantera web site at
http://cantera.sourceforge.net/
instead of at the old (and maybe future) address www.cantera.org

Dave



#1934 From: "Dave Goodwin" <dgoodwin@...>
Date: Sat Aug 23, 2008 10:11 am
Subject: Cantera Website
dggoodwin
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For now at least, please access the Cantera web site at
http://cantera.sourceforge.net/
instead of at the old (and maybe future) address www.cantera.org

Dave

#1933 From: "Dave Goodwin" <dgoodwin@...>
Date: Mon Aug 11, 2008 7:30 pm
Subject: Re: Subversion
dggoodwin
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Very good! The subversion repository is for the next major Cantera
version, which will be version 2.0.

So for now you should still use CVS and Cantera 1.7.x
I hope to have a functional version of Cantera 2.0 out soon - maybe in
a week or so. But let me warn you that the version in the subversion
repository you found is far from functional, and will only lead to
frustration if you try to use it at this point...

Dave



--- In cantera@yahoogroups.com, "Michael Lee" <melee.dev@...> wrote:
>
> Hello all,
> I was going to checkout the latest code from CVS, but I noticed that
there
> are now both a CVS and SVN repository. I did some searches and
couldn't find
> any communication on this list of the differences between the two. I
have
> made some modifications to Cantera and need to apply those to the latest
> version of the code. I would appreciate if someone could shed some
light on
> the following questions:
>
> Which one has the latest version of Cantera?
> Are they both being currently maintained?
> Is there a specific connection between the two (a commit in CVS is
identical
> to a commit in SVN)? This would help migrate my changes.
>
> Thanks,
>
> Michael Lee
>

#1932 From: "Michael Lee" <melee.dev@...>
Date: Mon Jul 28, 2008 11:21 pm
Subject: Subversion
themelee_hsv
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Hello all,

I was going to checkout the latest code from CVS, but I noticed that there are now both a CVS and SVN repository. I did some searches and couldn't find any communication on this list of the differences between the two. I have made some modifications to Cantera and need to apply those to the latest version of the code. I would appreciate if someone could shed some light on the following questions:

Which one has the latest version of Cantera?
Are they both being currently maintained?
Is there a specific connection between the two (a commit in CVS is identical to a commit in SVN)? This would help migrate my changes.

Thanks,

Michael Lee

#1931 From: Dave Goodwin <dgoodwin@...>
Date: Fri Jul 11, 2008 9:49 am
Subject: Combustion Symposium in Montreal
dggoodwin
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The Combustion Symposium will be held in Montreal Canada next month.
I suspect this may be the largest concentration of Cantera Users in
one place in quite some time!

Unfortunately I won't be able to make it this year.   But if some of
you are interested in having some sort of Cantera event there on
Sunday (August 3), all that is needed is someone to organize it... It
could range from a purely social hour, to a workshop on "Combustion
Modeling with Cantera" (or something similar).  If I can be of
assistance, please let me know.

Dave

#1930 From: "headlesshorsman84" <ahorsman@...>
Date: Thu Jun 26, 2008 1:50 pm
Subject: Energy Equation
headlesshors...
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I use the MATLAB version of Cantera.  Is there a way to see/alter the
energy equation that is used by Cantera?  Thanks for the help.

#1929 From: "headlesshorsman84" <ahorsman@...>
Date: Fri Jul 4, 2008 7:45 pm
Subject: Accessing Energy Equation
headlesshors...
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I was wondering if there was a way to access the energy equation that
Cantera uses in MATLAB.  For my research I am studying combustion
within a porous inert media.
I would like to use Cantera to model the combustion but to do so I must
be able to access the energy/governing equations so that I can couple
the gas energy to the solid energy through a convection term.
Could someone please let me know if there is a way to access the energy
equation to make the appropriate modifications.  This kind of thing has
been done in the past in programs such as PREMIX.

If it can't be done does anybody know how I could use Cantera to model
this kind of situation?

Thanks in advance.

Adam

#1928 From: "headlesshorsman84" <ahorsman@...>
Date: Thu Jun 26, 2008 3:49 pm
Subject: Premixed Flame
headlesshors...
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In the MATLAB toolbox how do you create premixed flame objects.  I see
a script that creates diffusion flames but nothing for premixed.
Thanks for the help.

#1927 From: "dinesh_inna" <dinesh_inna@...>
Date: Fri Jul 4, 2008 3:45 am
Subject: User manual
dinesh_inna
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Hi all,
   I am new to cantera.. Is there an updated manual for using cantera
with Fortran90. I looked at manual for Release 1.2, but it looks like
lot of feaures have changed
thanks
dinesh

#1926 From: peter.dransfeld@...
Date: Thu Jun 26, 2008 2:40 pm
Subject: Peter Dransfeld/ZE/BASF-AG/BASF ist abwesend.
peter.dransfeld@...
Send Email Send Email
 
Ich werde ab  20.06.2008 nicht im Büro sein. Ich kehre zurück am
14.07.2008.

Bitte wenden Sie sich mit fachlichen Fragen an Herrn Dr. Gödde, Tel 78673.
Fragen zur Abwicklung von Prüfaufträgen beantworten Ihnen gern die
Laborleiter Herr Rainer Herrmann, Tel 51975, und Herr Norbert Mayer, Tel
56065.

#1925 From: "dinesh_inna" <dinesh_inna@...>
Date: Fri Jul 4, 2008 4:44 am
Subject: Re: consistiency of f90 calls
dinesh_inna
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Hi
  I am also facing the same problem.. Did you get any solution?
thanks
dinesh

--- In cantera@yahoogroups.com, "thomas_hewitt" <thewitt@...> wrote:
>
>   As a new user, the first thing is to run demo.f90.
>    The equilibrate call doesn't work. My documentaion says the 2nd
> argument should be char*2, but the cantera module forces it to be an
> integer parameter value. In any case it claims (HP or TP) are
> unsupported pairs. I can run the demo program without the equilibrate
> call, with credible looking results otherwise.
>

#1924 From: "galliumnitrid" <herzige@...>
Date: Thu Jun 26, 2008 1:46 pm
Subject: problems with the prune option in flame simulations
galliumnitrid
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Dear all, dear Dave,

I am doing some stagnation flow flame simulations using the prune
option, since there are series of flames to be studied.

Using the "prune" option it somtimes happens that th programe gets
into an endless cycle, removing a point, adding it again, removing it,
etc.

Is there any way to avoid this problem?
Thanks a lot!

Regards,

Burak

#1923 From: "danieladallenogare" <danieladallenogare@...>
Date: Tue Jun 10, 2008 3:18 pm
Subject: Re: MATLAB code maintainer?
danieladalle...
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I already tried to use my model with Python/Cantera (with scipy) but
it crashes miserably: it is well known (to chemkin users at least)
that dassl is not a very robust ode solver. I resolved to keep using
Matlab/Cantera, except for multiphase equilibria, since the function
"mixture" works well in python but fails in matlab. Well, apart for
that, I find that the actual version of Cantera covers all the
heterogeneous catalytic applications, where one writes his own reactor
models.
Daniela

--- In cantera@yahoogroups.com, "Dave Goodwin" <dgoodwin@...> wrote:
>
> Is anyone in the group experienced in writing MATLAB MEX C/Matlab
interface code? If so,
> and if you are interested in putting in a lot of work for free...
see me about being the
> maintainer of the Cantera MATLAB toolbox.  I personally don't use
MATLAB, since I find that
> Python can do just about everything MATLAB can do, when supplemented
by packages like
> "scipy", "matplotlib" etc.
>
> So those of you who are MATLAB / Cantera users should talk among
yourselves, nominate
> someone to keep the MATLAB toolbox up to date, and then convince
him/her to do it...
>
> Dave
>

#1922 From: Steven DeCaluwe <steven.decaluwe@...>
Date: Thu Jun 12, 2008 9:11 pm
Subject: Re: Combustion Calculation with Cantera
DeCal_12
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Hi,

If you go to the folder: Cantera/demos/matlab, the demo file prandtl1.m demonstrates a routine that does calculations for a range of O/(O+H) ratio (according to the file’s documentation).   Obviously, you’d have to implement the calculation of species based on equivalence ratio, but the overall routine would look pretty similar.  

Hope this helps,
Steven




On 4/28/08 9:31 AM, "sulebek" <sulebek@...> wrote:


 

Hi,

i found this cool Cantera Toolbox for MatLab. I want to calculate a
combustion with this tool. But i have no idea how to start.

I know how to define a gas, set the temperature and the pressure,
define the elements. But dont know where to define the air/fuel ratio.
For example: a combustion with natural gas and a air
/fuel ratio (lambda) = 1.2

I did such calculation with other tools, but i am not sure how i have
to use this tool.

could somebody please help me ? does anyone got a good tutorial or
example. Maybe someone knows a good userguide for this tool.

Thanks in advance.

 
    


#1921 From: Dave Goodwin <dgoodwin@...>
Date: Tue Jun 10, 2008 11:52 am
Subject: users group
dggoodwin
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Once again, I must apologize for the long delay in approving posts
from new members. The purpose of this is only to detect spammers who
want to send the group members spam about the usual things - wonder
drugs, hair restorers, etc.

Unfortunately my natural professorial absent-mindedness has been
greatly accentuated in the last few months by some medications I have
to take (temporarily).  As a result, I often forget to look at the
list of pending messages until several weeks have gone by.  I think
Yahoo groups tend to be magnets for scammers.... When I check the
pending messages list, there is quite often one or two spam messages
that I delete so that you never see them

My suggestion: Try using the Forums at SourceForge.Net.   Just go to
www.cantera.org, select "SourceForge" and when the Cantera
SourceForge page comes up, select "Forums".  Let me know what you
think - is this an effective way to get your problems solved quickly?

Dave

#1920 From: Ingmar Schoegl <ischoegl@...>
Date: Fri May 23, 2008 6:55 pm
Subject: bug in support for sundials-2.3.0 (ugly fix included)
ischoegl
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I just re-compiled cantera from CVS with the latest version of Sundials
(2.3.0), but ran into some compatibility problems.

I compiled both sundials and cantera (using gcc 4.2.3) without errors,
but ran into problems once I was trying to run cantera:

E.g. running $ python <prefix>/demos/python/equilibrium/adiabatic.py

I get the following Error:

\Traceback (most recent call last):
   File "/opt/cantera-cvs/demos/python/equilibrium/adiabatic.py", line 7,
in <module>
     from Cantera import *
   File
"/opt/cantera-cvs/lib/python2.5/site-packages/Cantera/__init__.py", line
7, in <module>
     import _cantera
ImportError: /opt/cantera-cvs/lib/python2.5/site-packages/Cantera/_cantera.so:
undefined symbol: CVReInit


It appears that the compiler flag HAS_SUNDIALS in
<sourcedir>/cantera/Cantera/src/numerics/ODE_integrators.cpp was not
set correctly or was lost somewhere along the way.

Forcing version 2.3.0 by adding

#define HAS_SUNDIALS

in that file before the switch between CVode.cpp and
CVodesIntegrator.cpp fixes the problem.

-Ingmar-

#1919 From: "turbulent_flame" <edgars.locmelis@...>
Date: Mon May 19, 2008 1:31 pm
Subject: Cantera - Matlab documentation needed
turbulent_flame
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Hello,

I have just begun to explore Cantera using Matlab, but cannot find any
real documentation on the topic.
This PDF www.aresinstitute.org/Cantera/cantera-cxx.pdf says that there
are similar papers for Fortran or Matlab. Does anyone know where to
get the Cantera matlab User's Guide?

Thanks in advance

#1918 From: "sumi_nanthan" <sumi_nanthan@...>
Date: Tue May 13, 2008 8:34 pm
Subject: Recycle Reactors
sumi_nanthan
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Hello all,

I'm new to Cantera. I'm currently trying to model a combustor using
multiple reactors using Matlab. I can't seem to figure out how I would
incorporate a recycle reactor (ie. recycle a portion of a reactor
output back into the reactor).

Any help would be greatly appreciated. I'm using Cantera 1.7 with
Matlab 2007b.

Thank you,

Nanthan

#1917 From: "nfleer" <hyungrok@...>
Date: Sun May 18, 2008 8:33 am
Subject: Where can I get diffflame.m?
nfleer
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I would like to simulate a simple diffusion flame. I read messages
about the example file (diffflame.m), but I couldn't find it.
  Could anybody please tell me where I can get it?
  Thank you for your help.

  Hyungrok

#1916 From: "sumi_nanthan" <sumi_nanthan@...>
Date: Fri May 16, 2008 7:34 pm
Subject: FlowReactor
sumi_nanthan
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Hi again,

Is there a FlowReactor example available in c++?
Or are there any details available on how to use it?
Also, could someone please provide some help regarding recycling a
portion of a reactor exit back into the reactor. Any help in either c++
or Matlab will be greatly appreciated.

Thank you,

Nanthan

#1915 From: Michael Wild <themiwi@...>
Date: Fri Apr 18, 2008 2:45 pm
Subject: bugs and patches
themiwi
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Hi all

I found two small bugs in the Python code and one probably in Numarray:

Python:
- elements.py: variable "mix" should be "s", mixed indentation (spaces
and tabs)
- stoich.py: in the __main__ section, GRI32 from Cantera.gases should
be imported.

Numarray:
It seems that PyArray_FromDims() erroneously decreases the reference
count of the global Py_None object in each call. If that function gets
called very often (about 1500-2000 times, which is the case in my
flamelet code), Python tries to deallocate Py_None, which of course
causes a rather brutal crash. A quick hack is to append
Py_INCREF(Py_None) to each of the PyArray_FromDims() calls, but I'm
not sure what side effects that might have and what else is going
wrong inside PyArray_FromDims.

Attached is a patch fixing these things.

HTH

Michael


#1914 From: "kvangeem" <kvangeem@...>
Date: Tue Apr 22, 2008 6:29 pm
Subject: aromatic structure detection
kvangeem
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Hi,

I'm looking for algorithms which allow to detect if a species is
aromatic and also indicates which atoms are part of a specific aromatic
structure. Does anybody has any open source which can do this?

Kevin

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