is it possible to me to get ic engine combustion
simulation code in python i am a cantera user
manoj

--- In cantera@yahoogroups.com, "asteroid_2000_2000" <asteroid_2000_2000@...>
wrote:
>
> Dear colleagues: I am a geochemist who has been working for last several years
on the thermochemisty of cometary impacts into ocean. I published even a paper
related to this subject in respected Journal of the Impact Engineering.
Theoretical calculations in this report was carried out using the Chemkin
Collections® and the STANJAN method equilibrium calculations. I wish now to
improve these calculations. I wonder if someone in the Cantera Yahoo groups is
interested to work with me (as a coauthor) on this project.
> Pavle I. Premovic
>
dear pavle
  let me know what you want to do using cantera
manoj

Dear colleagues: I am a geochemist who has been working for last several years
on the thermochemisty of cometary impacts into ocean. I published even a paper
related to this subject in respected Journal of the Impact Engineering.
Theoretical calculations in this report was carried out using the Chemkin
Collections® and the STANJAN method equilibrium calculations. I wish now to
improve these calculations. I wonder if someone in the Cantera Yahoo groups is
interested to work with me (as a coauthor) on this project.
Pavle I. Premovic

--- In cantera@yahoogroups.com, "manu370353" <manu370353@...> wrote:

hi,
I succeeded to generate the new reaction mechanism from the parent cti
file(eg:gri30.cti) but the new generated mechanism doen't contains the transport
properties.how can I add tranport properties in the new generated reaction
mechanism.

manoj

--- End forwarded message ---

--- In cantera@yahoogroups.com, "manu370353" <manu370353@...> wrote:
>
> hi,
> I succeeded to generate the new reaction mechanism from the parent cti
file(eg:gri30.cti) but the new generated mechanism doen't contains the transport
properties.how can I add tranport properties in the new generated reaction
mechanism.

Manoj,
It's not clear when you say you 'generate' a mechanism: the .cti file should
have the transport props in it. Look at gri30.cti in the cantera\data\inputs and
search for "transport". Btw, if you are converting a Chemkin file, then use
something like:

ck2cti.exe -i h2-o2.che -t therm.dat -tr tran.dat -id ohmech -v
python ctml_writer.py h2-o2.cti

hi,
I succeeded to generate the new reaction mechanism from the parent cti
file(eg:gri30.cti) but the new generated mechanism doen't contains the transport
properties.how can I add tranport properties in the new generated reaction
mechanism.

manoj

Hey Manoj,

Try looking at the demo files distributed with Cantera package.
Its a fairly straight forward process. First you generate a .dot
file, and then convert the .dot file to whatever format you want,
using another software (dot.exe/graphviz).

Please refer to the files that I've attached for details. These
are demo files distributed with Cantera (linux) and will
definitely be useful.

Regards,

Bhupinder


On Tue Jul 07 01:45:48 EDT 2009, manu370353@... wrote:

>
>
>
> hi,
> ??????????????????
>
????????????????????????????????????????????????????????????????????????????????\
??????????????????????????????????????????????
> I dont know to plot reaction path please help me
> ??????????????????
> ??????????????????
> ??????????????????
> ??????????????????
> ??????????????????
> ??????????????????
>
????????????????????????????????????????????????????????????????????????????????\
????????????????????????????????????????????????????????????????????????????????\
????????????????????????????????????????????????????????????????????????????????\
????????????????????????????????????????????????????????????????????????????????\
????????????????????????????????????????????????????????????????????????????????\
????????????????????????????????????????????????????????????????????????????????\
????????????????????????????????????????????????????????????????????????????????\
????????????????????????????????????????????????????????????????????????????????\
????????????????????????????????????????????????????????????????????????????????\
????????????????????????????????????????????????????????????????????????????????\
????????????????????????????????????????????????????????????????
> manoj
>
>
>



--
Bhupinder Singh
Department of Mechanical and Aerospace Engineering
University of Florida
Gainesville

Ph: 352-392-4442 (O)
     352-328-4486 (Cell)

hi,
 
        I dont know to plot reaction path please help me
 
 
 
 
 
 
                                                 manoj

sir,
please join me cantera users group

manoj

Hey,

Thanks a lot for your response!

Unforturnately, I still haven't been able to resolve my problem
completely. I did manage to get the python minimal installation
through and my Cantera test programs seem to be working. When I
manually try to run the python setup in Cantera/python, I still
see the same error I've been getting.

bsingh@bsingh-desktop:~/BHUPI/software/cantera-1.7/cantera-1.7.0/Cantera/python$
sudo python2.5 setup.py build
running build
running build_py
copying notused_setup.py -> build/lib.linux-x86_64-2.5
running build_ext
building 'Cantera._cantera' extension
g++ -pthread -shared -Wl,-O1 -Wl,-Bsymbolic-functions
build/temp.linux-x86_64-2.5/src/pycantera.o
-L/home/bsingh/BHUPI/software/cantera-1.7/cantera-1.7.0/build/lib/x86_64-unknown\
-linux-gnu
-L/home/bsingh/BHUPI/software/cantera-1.7/cantera-1.7.0/build/lib/x86_64-unknown\
-linux-gnu
-L/usr/local/lib -lclib -lzeroD -loneD -ltransport -lcantera
-lconverters -lctlapack -lctblas -lsundials_cvodes
-lsundials_nvecserial -lctmath -ltpx -lctf2c -lctf2c -lm -l-fPIC
-o build/lib.linux-x86_64-2.5/Cantera/_cantera.so
/usr/bin/ld: /usr/local/lib/libsundials_cvodes.a(cvodes.o):
relocation R_X86_64_32 against `a local symbol' can not be used
when making a shared object; recompile with -fPIC
/usr/local/lib/libsundials_cvodes.a: could not read symbols: Bad
value
collect2: ld returned 1 exit status
running build
running build_py

Any ideas/suggestions on how to get the full installation
working?

Regards,

Bhupinder

On Fri May 29 14:39:21 EDT 2009, graham_goldin
<graham.goldin@...> wrote:

> Hi! Bhupinder,
>
> I was able to build on ubuntu 64 with the latest sources,
> starting from scratch. This is what I did:
>
> 1) cvs -z3
> -d:pserver:anonymous@...:/cvsroot/cantera
> co cantera
>
> 2) edit preconfig and
> a) set CANTERA_CONFIG_PREFIX to my install dir
> b) set USE_SUNDIALS to 'y' and SUNDIALS_HOME to the same install
> dir as 1)
>
> 3) donwload sundials2.3 and in the sundials2.3.0 dir
> ./configure --prefix=same install dir as 2a)
> make
> make install
>
> 4) in the cantera dir,
> preconfig
> make
> make install
>
> Everything builds fine.
>
> Please note that Cantera user group has moved to google.
>
> --- In cantera@yahoogroups.com, Bhupinder Singh <bsingh@...>
> wrote:
>>
>> Hi everyone,
>>
>> I'm having trouble installing Cantera on a 64 bit ubuntu
>> machine. I understand that the error might have to do with
>> adding the -fPIC option in the make files. I added that option
>> in preconfig file, and that took care of quite a few errors I
>> was getting. I feel that the current message might have to do
>> with similar changes to the make files for the sundials package.
>> But, I'm not sure and in any case, I'm not sure where to make
>> the changes.
>>
>> I'd appreciate your help.
>>
>> Regards,
>>
>> Bhupinder
>
>
>
>



--
Bhupinder Singh
Department of Mechanical and Aerospace Engineering
University of Florida
Gainesville

Ph: 352-392-4442 (O)
     352-328-4486 (Cell)

Hi! Bhupinder,

I was able to build on ubuntu 64 with the latest sources, starting from scratch.
This is what I did:

1) cvs -z3 -d:pserver:anonymous@...:/cvsroot/cantera co
cantera

2) edit preconfig and
a) set CANTERA_CONFIG_PREFIX to my install dir
b) set USE_SUNDIALS to 'y' and SUNDIALS_HOME to the same install dir as 1)

3) donwload sundials2.3 and in the sundials2.3.0 dir
./configure --prefix=same install dir as 2a)
make
make install

4) in the cantera dir,
preconfig
make
make install

Everything builds fine.

Please note that Cantera user group has moved to google.

--- In cantera@yahoogroups.com, Bhupinder Singh <bsingh@...> wrote:
>
> Hi everyone,
>
> I'm having trouble installing Cantera on a 64 bit ubuntu machine.
> I understand that the error might have to do with adding the -fPIC
> option in the make files. I added that option in preconfig file,
> and that took care of quite a few errors I was getting. I feel
> that the current message might have to do with similar changes to
> the make files for the sundials package. But, I'm not sure and in
> any case, I'm not sure where to make the changes.
>
> I'd appreciate your help.
>
> Regards,
>
> Bhupinder

Hi everyone,

I'm having trouble installing Cantera on a 64 bit ubuntu machine.
I understand that the error might have to do with adding the -fPIC
option in the make files. I added that option in preconfig file,
and that took care of quite a few errors I was getting. I feel
that the current message might have to do with similar changes to
the make files for the sundials package. But, I'm not sure and in
any case, I'm not sure where to make the changes.

I'd appreciate your help.

Regards,

Bhupinder

Here's the error message:
singh@bsingh-desktop:~/BHUPI/software/cantera-1.7/cantera-1.7.0/Cantera/python$
sudo make
touch src/pycantera.cpp
(CXX="g++"; export CXX; CC="g++"; export CC; /usr/bin/python2.5
setup.py build)
running build
running build_py
running build_ext
building 'Cantera._cantera' extension
creating build/temp.linux-x86_64-2.5
creating build/temp.linux-x86_64-2.5/src
g++ -fno-strict-aliasing -DNDEBUG -g -fwrapv -O2 -Wall
-Wstrict-prototypes -fPIC -I../../build/include -Isrc
-I../clib/src -I/usr/include/python2.5 -c src/pycantera.cpp -o
build/temp.linux-x86_64-2.5/src/pycantera.o
cc1plus: warning: command line option "-Wstrict-prototypes" is
valid for Ada/C/ObjC but not for C++
src/pycantera.cpp: In function ???void init_cantera()???:
src/pycantera.cpp:89: warning: deprecated conversion from string
constant to ???char*???
g++ -pthread -shared -Wl,-O1 -Wl,-Bsymbolic-functions
build/temp.linux-x86_64-2.5/src/pycantera.o
-L/home/bsingh/BHUPI/software/cantera-1.7/cantera-1.7.0/build/lib/x86_64-unknown\
-linux-gnu
-L/home/bsingh/BHUPI/software/cantera-1.7/cantera-1.7.0/build/lib/x86_64-unknown\
-linux-gnu
-L/home/bsingh/sundials/lib -lclib -lzeroD -loneD -ltransport
-lcantera -lconverters -lctlapack -lctblas -lsundials_cvodes
-lsundials_nvecserial -lctmath -ltpx -lctf2c -lctf2c -lm -l-fPIC
-o build/lib.linux-x86_64-2.5/Cantera/_cantera.so
/usr/bin/ld: /usr/local/lib/libsundials_cvodes.a(cvodes.o):
relocation R_X86_64_32 against `a local symbol' can not be used
when making a shared object; recompile with -fPIC
/usr/local/lib/libsundials_cvodes.a: could not read symbols: Bad
value
collect2: ld returned 1 exit status
error: command 'g++' failed with exit status 1
make: *** [_build] Error 1
bsingh@bsingh-desktop:~/BHUPI/software/cantera-1.7/cantera-1.7.0/Cantera/python$
sudo chmod 777 Makefile

--------------
Changes that I had to make to get rid of some errors:

1. added
#include <stdlib.h>
to stringUtils.h
in
/home/bsingh/BHUPI/software/cantera-1.7/cantera-1.7.0/Cantera/src

2. added
#include<string.h>
to ctml.h
in
/home/bsingh/BHUPI/software/cantera-1.7/cantera-1.7.0/Cantera/src

3. Modified (added -fPIC options)
preconfig
in /home/bsingh/BHUPI/software/cantera-1.7/cantera-1.7.0

# C++ compiler flags
CXXFLAGS=${CXXFLAGS:="-O3 -Wall -fPIC"}

FFLAGS=${FFLAGS:='-O -fPIC'}
-------------------------

On Wed Jan 09 10:29:57 EST 2008, Dave Goodwin
<dgoodwin@...> wrote:

> try this: edit file "setup.py" in Cantera/python, and comment out
> the  "try" and "except" statements, and the body of the "except"
> block.   Then run it again. You'll still get the error, but
> you'll get a more  detailed error message that hopefully reveals
> what the problem is.
>
> Dave
>
>
> On Jan 9, 2008, at 6:44 AM, scheskis wrote:
>
>> I am trying to install cantera (last CVS update) on SUSE 10.3
>> 64bit.
>> "Make" command finished with the following error:
>> ...
>> running build
>> running build_py
>> running build_ext
>> setup.py:108: DeprecationWarning: raising a string exception is
>> deprecated
>>   raise 'Error encountered while building or installing the
>> Cantera
>> python modules!'
>> Traceback (most recent call last):
>>   File "setup.py", line 108, in <module>
>>     raise 'Error encountered while building or installing the
>> Cantera
>> python modules!'
>> Error encountered while building or installing the Cantera
>> python  modules!
>> make[1]: *** [_build] Error 1
>> make[1]: Leaving directory
>> `/home/sergey/src/cantera_1/cantera/Cantera/python'
>> make: *** [python] Error 2.
>>
>> I would appreciate any help. May be somebody can advice how to
>> debug
>> this error.
>>
>> Thanks
>> Sergey Cheskis.
>>
>>
>>
>>
>>
>> Yahoo! Groups Links
>>
>>
>>
>
>



--
Bhupinder Singh
Department of Mechanical and Aerospace Engineering
University of Florida
Gainesville

Ph: 352-392-4442 (O)
     352-328-4486 (Cell)

Email me at dave@... for more info!

Dave

Hi fellow Cantera folks.  Dibble and I are in the midst of our yearly
Combustion course Cantera install, and I'm having some problems
setting up Cantera + MATLAB on Apple OS X and Windows Vista operating
systems.  We're pretty adept at XP, but it doesn't seem to translate
onto other operating systems.  If anyone has any recent installation
instructions (or is willing to type some out) for OSX or Vista, we'd
really appreciate it.  You can contact me via email at
hmack(at)me(dot)berkeley(dot)edu.

Thanks in advance.
Hunter Mack
UC Berkeley

Hi Harry,
first of all thank you! The error message diappeared, but I am not
sure if the function works correctly:


In the multiphase problem there is one gasphase and several pure solid
and liquid phases (iron and iron oxides).
The melting point of one iron oxide is 1650 K (FeO(s), see NASA.cti),
therefore the thermodynamic data end there for the solid. I added some
amount of FeO(s) to the initial composition. While doing the
calculations from 600 to 2000 K, every 100 K I print mix.maxTemp()
The output is always 3000 K instead of 1650 K.


Starting at 1650 K I get an additional error:
Logfile error.
    beginLogGroup: MultiPhase::equilibrate
    endLogGroup:   equilibrate

By the way, where can I find this logfile?



What do you think, am I doing something wrong?
Thanks  again!

Regards,

Burak

--- In cantera@yahoogroups.com, "Moffat, Harry K" <hkmoffa@...> wrote:
>
> Hi Burak,
>
>    I have fixed the mixture.py class so that the maxTemp() and
minTemp() member functions now work as intended.
> You will have to check out a fresh CVS version of the code.
>
> 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
>
> -----Original Message-----
> From: cantera@yahoogroups.com [mailto:cantera@yahoogroups.com] On
Behalf Of galliumnitrid
> Sent: Thursday, January 08, 2009 5:43 AM
> To: cantera@yahoogroups.com
> Subject: [cantera] Problem with mixtures and maxTemp in Python
>
> Dear all,
> I am not sure if there are many users left in this group, however, I
> have the following problem while using Cantera:
>
> I am calculating multiphase equilibria. The data for some species are
> not valid for the whole temperature range of interest. Therefore I
> wanted to check this within the script -to avoid errors- using the
> maxTemp() and minTemp() functions.
>
> (My mixture is named mix.)
>
> I all ways get the following error in Python:
> ------------------------------------------------
> mix.maxTemp()
>
> Traceback (most recent call last):
>   File "<pyshell#0>", line 1, in <module>
>     mix.maxTemp()
>   File "c:\python25\lib\site-packages\Cantera\mixture.py", line 184,
> in maxTemp
>     return _cantera.mix_maxTemp(self._index)
> AttributeError: Mixture instance has no attribute '_index'
> >>>
> ------------------------------------------------
>
> Is the syntax wrong? Or anything else?
>
> It would be nice if anybody could help.
>
> Regards
> Burak
>
>
>
> ------------------------------------
>
> Yahoo! Groups Links
>

Hi Burak,

    I have fixed the mixture.py class so that the maxTemp() and minTemp() member
functions now work as intended.
You will have to check out a fresh CVS version of the code.

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

-----Original Message-----
From: cantera@yahoogroups.com [mailto:cantera@yahoogroups.com] On Behalf Of
galliumnitrid
Sent: Thursday, January 08, 2009 5:43 AM
To: cantera@yahoogroups.com
Subject: [cantera] Problem with mixtures and maxTemp in Python

Dear all,
I am not sure if there are many users left in this group, however, I
have the following problem while using Cantera:

I am calculating multiphase equilibria. The data for some species are
not valid for the whole temperature range of interest. Therefore I
wanted to check this within the script -to avoid errors- using the
maxTemp() and minTemp() functions.

(My mixture is named mix.)

I all ways get the following error in Python:
------------------------------------------------
mix.maxTemp()

Traceback (most recent call last):
   File "<pyshell#0>", line 1, in <module>
     mix.maxTemp()
   File "c:\python25\lib\site-packages\Cantera\mixture.py", line 184,
in maxTemp
     return _cantera.mix_maxTemp(self._index)
AttributeError: Mixture instance has no attribute '_index'
>>>
------------------------------------------------

Is the syntax wrong? Or anything else?

It would be nice if anybody could help.

Regards
Burak



------------------------------------

Yahoo! Groups Links

Dear all,
I am not sure if there are many users left in this group, however, I
have the following problem while using Cantera:

I am calculating multiphase equilibria. The data for some species are
not valid for the whole temperature range of interest. Therefore I
wanted to check this within the script -to avoid errors- using the
maxTemp() and minTemp() functions.

(My mixture is named mix.)

I all ways get the following error in Python:
------------------------------------------------
mix.maxTemp()

Traceback (most recent call last):
   File "<pyshell#0>", line 1, in <module>
     mix.maxTemp()
   File "c:\python25\lib\site-packages\Cantera\mixture.py", line 184,
in maxTemp
     return _cantera.mix_maxTemp(self._index)
AttributeError: Mixture instance has no attribute '_index'
>>>
------------------------------------------------

Is the syntax wrong? Or anything else?

It would be nice if anybody could help.

Regards
Burak

Hi,
I've put in a feature request on sourceforge.net to add this capability in the near future.
I think it would be particular useful to add an additional flag also indicating that the user really means this, as the negative orders means there will be a singularity as the concentration goes to zero that must be addressed in some manner.

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
-----Original Message-----
From: cantera@yahoogroups.com [mailto:cantera@yahoogroups.com] On Behalf Of usenechal
Sent: Thursday, November 20, 2008 6:41 AM
To: cantera@yahoogroups.com
Subject: [cantera] negative reaction-order

Hi,

in a well known 1-step reaction-mechanism from Westbrook and Dryer
(SIMPLIFIED REACTION MECHANISMS FOR THE OXIDATION OF HYDROCARBON FUELS
IN FLAMES, DOI: 10.1080/00102208108946970) i found a negative
reaction order for methane. When I try with

reaction( "CH4 + 2 O2 => CO2 + 2 H2O", [8.30000E+012, 0, 30],
order = " CH4:-0.3 O2:1.3")

in the cti-file I get:

Error: reaction order must be non-negative

Is it possible to bring such a reaction with into cantera?

best regards
ulf

P.S. looking forward to cantera-2.0 :)

------------------------------------

Hi,
    I've put in a feature request on sourceforge.net to add this capability in
the near future.
I think it would be particular useful to add an additional flag also indicating
that the user really means this, as the negative orders means there will be a
singularity as the concentration goes to zero that must be addressed in some
manner.

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
-----Original Message-----
From: cantera@yahoogroups.com [mailto:cantera@yahoogroups.com] On Behalf Of
usenechal
Sent: Thursday, November 20, 2008 6:41 AM
To: cantera@yahoogroups.com
Subject: [cantera] negative reaction-order

Hi,

in a well known 1-step reaction-mechanism from Westbrook and Dryer
(SIMPLIFIED REACTION MECHANISMS FOR THE OXIDATION OF HYDROCARBON FUELS
IN FLAMES, DOI:    10.1080/00102208108946970) i found a negative
reaction order for methane. When I try with

reaction(  "CH4 + 2 O2 => CO2 + 2 H2O",  [8.30000E+012, 0, 30],
          order = " CH4:-0.3 O2:1.3")

in the cti-file I get:

Error: reaction order must be non-negative

Is it possible to bring such a reaction with into cantera?

best regards
ulf

P.S. looking forward to cantera-2.0 :)


------------------------------------

Yahoo! Groups Links

Hi,

in a well known 1-step reaction-mechanism from Westbrook and Dryer
(SIMPLIFIED REACTION MECHANISMS FOR THE OXIDATION OF HYDROCARBON FUELS
IN FLAMES, DOI:    10.1080/00102208108946970) i found a negative
reaction order for methane. When I try with

reaction(  "CH4 + 2 O2 => CO2 + 2 H2O",  [8.30000E+012, 0, 30],
          order = " CH4:-0.3 O2:1.3")

in the cti-file I get:

Error: reaction order must be non-negative

Is it possible to bring such a reaction with into cantera?

best regards
ulf

P.S. looking forward to cantera-2.0 :)

Hi,

I'm currently implementing liquid brine thermochemistry into Cantera, as well as
a more robust equilibrium solver that supports nonideal multiphase equilibrium
solves. Most of this is actually in the cvs version of Cantera right now. I hope
to complete a report on this capability within the month, where I verify that
the
EQ3 database is ported correctly. This work is located in the thermo directory
in the module HMWSoln.

This is mostly thermochemistry.  Liquid reactions are possible, though I haven't
generated any examples yet. I have several examples of common electrodes,
showing that Cantera can produce the correct interface voltages, i.e. E_r's.
Also, I have not yet generated transport in brines, though that is likely the
next thing I will tackle.

Note, this is all in the C++ layer of Cantera. I haven't added interfaces for
matlab and python yet.

I will also be adding constitutive models for lithium salts in the near future.
If you would like to help, let me know! All aboard. It's a big job, and I could
use the help.

There is also an ideal solution interface as well.

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
-----Original Message-----
From: cantera@yahoogroups.com [mailto:cantera@yahoogroups.com] On Behalf Of
Richard
Sent: Wednesday, November 12, 2008 6:30 PM
To: cantera@yahoogroups.com
Subject: [cantera] Liquid phase (solution) modelling in Cantera?

Dear All,

I am trying to model liquid phase (solution) chemistry.

The "Defining Phases and Interfaces" document (2003) suggests that
defining ideal_solution instead of an ideal_gas in my cti file is the
way forwards, but this does not work for me. I have started to poke
around in the source code, and it at first glance it looks as if
some/much/all of the solution phase code is missing.

Eventually I will want to worry about solubilities, phase separation,
etc. but for now an ideal solution will be a useful start.

If someone could give me an idea where things stand I'd be most
grateful. Questions that spring to mind include:

Can I use Cantera to model reactions in liquids?
If not, how far off or broken is this functionality?
Is anyone working towards this?
How easy would it be for me to fix myself?
In the short term, is there a work-around? e.g. some way to use
ideal_gas phase to give useful results?

Many thanks,

Richard West


P.S. The following unanswered question along the same lines dates from
August 2007:
--- In cantera@yahoogroups.com, "crystl_jin" <crystl_jin@...> wrote:
>
> Hello, everyone,
>
> I try to use cantera model some peroxide liquid phase reactions.
> Does anyone have some document or modeling samples for the liquid fluid
> models?
> The document I have is " working with liquid/vapor fluid
> models"published 10/17/2004. Is there any updated document?
>
>
> Crystal
>



------------------------------------

Yahoo! Groups Links

Dear All,

I am trying to model liquid phase (solution) chemistry.

The "Defining Phases and Interfaces" document (2003) suggests that
defining ideal_solution instead of an ideal_gas in my cti file is the
way forwards, but this does not work for me. I have started to poke
around in the source code, and it at first glance it looks as if
some/much/all of the solution phase code is missing.

Eventually I will want to worry about solubilities, phase separation,
etc. but for now an ideal solution will be a useful start.

If someone could give me an idea where things stand I'd be most
grateful. Questions that spring to mind include:

Can I use Cantera to model reactions in liquids?
If not, how far off or broken is this functionality?
Is anyone working towards this?
How easy would it be for me to fix myself?
In the short term, is there a work-around? e.g. some way to use
ideal_gas phase to give useful results?

Many thanks,

Richard West


P.S. The following unanswered question along the same lines dates from
August 2007:
--- In cantera@yahoogroups.com, "crystl_jin" <crystl_jin@...> wrote:
>
> Hello, everyone,
>
> I try to use cantera model some peroxide liquid phase reactions.
> Does anyone have some document or modeling samples for the liquid fluid
> models?
> The document I have is " working with liquid/vapor fluid
> models"published 10/17/2004. Is there any updated document?
>
>
> Crystal
>

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
>
>
>