Chemical Mechanism for Model LiCl salt interactions with water and heat.

[K G-A]

I am about to model an absorption cooling cycle which uses LiCl salt to absorb and desorb water in the cooling system.

What Chemical Mechanism like the GRI or Aramco is suitable for this simulation?

Thank you in advance.

Kofi

[K G-A]

Sorry I meant what input file for LiCl do I need and where can I get one?

Regards,

Kofi.

[K G-A]

I created an YAML Input File foe LiCl solution interactions with water and heat.

To test is I used Cantera to print the YAML Input File and it gave the following error:

---------------------------------------------------------------------------
CanteraError                              Traceback (most recent call last)
Cell In[4], line 2
      1 import cantera as ct
----> 2 sol = ct.Solution('5-LiCl_water_corrected_Version2.yaml')
      3 print(sol)

File build\\python\\cantera\\solutionbase.pyx:37, in cantera.solutionbase._SolutionBase.__cinit__()

File build\\python\\cantera\\solutionbase.pyx:75, in cantera.solutionbase._SolutionBase._cinit()

File build\\python\\cantera\\solutionbase.pyx:160, in cantera.solutionbase._SolutionBase._init_yaml()

CanteraError:
*******************************************************************************
CanteraError thrown by Factory::canonicalize:
No such type: 'stoichiometric'
*******************************************************************************

I am using Jupyter notebook in VS Code running conda 24.11.3

Any help on the NO such type as 'stoichiometric' will be appreciated. 

stoichiometric is not specified for type but for in phases for thermo as so

phases:

- name: LiCl_solid

  thermo: stoichiometric

  species: [LiCl(s)]

- name: pure_water

  thermo: stoichiometric

  species: [H2O(l)]

I have attached the YAML file too.

Thank you in advance for your help.

Kofi

[Ray Speth]

Hi Kofi,

The error you’re seeing (No such type: ‘stoichiometric’) is a YAML syntax issue. The keyword stoichiometric used in Cantera’s older CTI input format was renamed to fixed-stoichiometry in the YAML format.

So your phases section should look like this:

phases: - name: LiCl_solid thermo: fixed-stoichiometry species: [LiCl(s)] - name: pure_water thermo: fixed-stoichiometry species: [H2O(l)]

If your YAML file was converted from a CTI file using cti2yaml, it should have automatically been updated to the new name. But if you converted this manually or with the help of an AI tool, you’ll want to double-check all the model names, as several were renamed during the CTI to YAML transition.

Regards,
Ray

​

[K G-A]

Thank you Ray,

I used Claude and Gemini to generate and check the YAML file but both kept contradicting each other and missed the thermo type.

I have changed the thermo for LiCl_solid to fixed-stoichiometry and for the water to pure-fluid and the error Cantera did not raise the error again.

Regards,

Kofi.