R-K EoS and high pressure transport model application on 1D laminar flame

[Yu Ji]

Hi everyone,

I'm using Cantera 2.6.0 on Windows with Anaconda&VS 2019. I tried to combine R-K EoS with 1D flame simulation, but encountered error"TypeError: ThermoPhase object is not an IdealGasPhase". I followed the discussion at https://groups.google.com/g/cantera-users/c/96myuNgXN-o/m/2fLCCkGgBwAJ and realized that large modification had to be made in energy equation. So I turned to use high pressure transport model implemented by Mr. Decaluwe, but raised another error(NotImplementedError thrown by ThermoPhase::critTemperature:Not implemented). After looking through the source code, I found critical properies were calculated through equation parameters in real-gas EoS, which seemed to prevent Cantera from calculating 1D flame under ideal gas EoS + high pressure transport model.

To use high pressure transport model, critical properties of all species in mechanim must be calculated or imported in advance. I'd like to read these properties from input files(yaml files, etc.), like following:

- name: C2H4

  composition: {C: 2, H: 4}

  thermo:

    model: NASA7

    temperature-ranges: [200.0, 1000.0, 3500.0]

    data:

    - [3.95920148, -7.57052247e-03, 5.70990292e-05, -6.91588753e-08, 2.69884373e-11,

      5089.77593, 4.09733096]

    - [2.03611116, 0.0146454151, -6.71077915e-06, 1.47222923e-09, -1.25706061e-13,

      4939.88614, 10.3053693]

  equation-of-state:

    model: Redlich-Kwong

    a: [7.829395e+12,0]

    b: 4.021577e+01

    note: L1/91

  transport:

    model: gas

    geometry: nonlinear

    well-depth: 280.8

    diameter: 3.971

    rotational-relaxation: 1.5

    crit_pres: xxx

    crit_temp: xxx

    crit_vol: xxx

    crit_comp: xxx

Is it achievable in Cantera? How can I finish relevant import methods?I would appreciate any advice.

Best Regards,

Yu

[Steven DeCaluwe]

Hi Yu,

I have to admit, I hadn’t thought of combining an ideal gas EoS with the non-ideal transport model.  By definition, the one sort of implies the other.

But at the same time, I don’t think it is anything that we necessarily want / need to prevent, from a software perspective.

To start, can you create a new issue at https://github.com/Cantera/enhancements/issues ?  Then we can discuss the path forward for implementing it.  If you’re able to help with implementation, that would be even better :)

Best,

Steven 

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[Yu Ji]

Hello Mr. Decaluwe,

I've started a new issue at https://github.com/Cantera/enhancements/issues/107 to further illustrate my considerations. Under the your current implementation, non-ideal transport model is binded to non-ideal EoS, which makes it unavailable to combine ideal-gas EoS and non-ideal transport model. In my opinion, it will be more appropriating if they are not interdependent.

Best,

Yu

[Mohammed Niyasdeen]

Hi Yu,

Correct me If I am wrong ? 

What is the benefit of using non-ideal transport model with ideal-gas EOS ? 

The high-pressure transport model is basically used only in transcritical/supercritical flow simulations, where we need real gas EOS anyway....

Your main intention is to apply real-gas EOS with oneD flame simualtions. 

So how can you actually achieve this by combining non-ideal transport model with ideal gas EOS.