Chemical equilibrium calculations for multi-phase systems

[Matei Radulescu]

Hi,

I am interested to model thermodynamically reactive systems with multi-phases.   I am looking essentially to have the same functionality as the NASA’s Chemical Equilibrium with Applications  (CEA) code written by Gordon and McBride.  

How do I correctly build the CTI files for the gaseous and condensed species for thermo and transport data alone, without any reaction kinetics?

Thanks in advance,

Matei

-- 

Matei I. Radulescu

Associate Professor

Department of Mechanical Engineering

University of Ottawa

ma...@uottawa.ca

1-613-878-4150 (cell)

1-613-562-5800 x6720 (office)

[matei i radulescu]

Hi,
I now figured out how to do these calculations, following the python script example "multiphase_plasma.py" and the corresponding "KOH.cti" provided, which details the procedure to add the condensed species of interest.

Now, my question is how do I access the thermodynamic properties of my two-phase mixture?  "Print my2phasemixture", where my2phasemixture is the mixture object created, lists all the properties.  But how do I get the mixture enthalpy, say, or the enthalpy of one of its components?

There appears to be very limited implemented properties for the class Mixture.
http://cantera.github.io/docs/sphinx/html/python/composite.html#Cantera.Mixture

Has anybody encountered this problem and potentially found a workaround?

Thanks,
Matei  

[Rodolfo Rodrigues]

Matei,

If you're using cython interface there's a similar multiphase example at '/interface/cython/cantera/examples/multiphase'. At there you can get phase properties using "print mix.report()". It's also possible to call "print mix.phase(1).enthalpy_mole" to get molar enthalpy of phase #1.

The "legacy" python module is deprecated so that the developers encourage to migrate to the new cython interface.

Rodolfo

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Rodolfo Rodrigues, MSc

  Professor of Chemical Engineering

  Federal University of Pampa (UNIPAMPA)

  Bagé, Rio Grande do Sul, Brazil

[Matei Radulescu]

Hi Rodolfo,

Thanks for the information.  This solved my problem. I now installed the new Cython interface:  congratulations to the developers – although I now need to reconvert all my scripts :(

Another related question.   Say I want an extensive property of my multi-phase mixture, like its molar enthalpy, that takes into consideration the number of moles of each phase in my mixture.  Is there anything coded to evaluate this property, or do I need to carry the summation Sum_i(n_i h_i)?

Thanks,

Matei

[Rodolfo Rodrigues]

Matei,

So far as I know any Cython method available is listed in the documentation. If you didn't find one I think there's not anyone. I just realized that you can find any method associated to a object using 'help' and 'dir' commands such as shown here: 

http://cantera.github.io/docs/sphinx/html/cython/tutorial.html#getting-help

I reconverted my scripts a couple of months ago. :)

Rodolfo