I recently started to look into the very user friendly DWSIM and I thank the developer(s) for the excellent achievements to implement numerous functions with great capabilities.
I started to calculate equilibrium conversion of a few reactions using both Gibbs and Equilibrium Reactors using PR and SRK EOS. For one phase (gas phase) reaction the results look reasonable. However, when two phases (gas and liquid) are expected to coexist based on the product composition, no mass flow is obtained for the liquid outlet of the reactors. For example, at 300 K from 1-300 bar neither water nor methanol is present to the liquid outlet (other components are CO, CO2, and H2). I have changed the interaction parameters for SRK according to a literature (this change did not have an influence somehow).
Am I doing something wrong? Any help and comments are highly appreciated.
Thank you very much in advance for your feedback and inputs.
Cheers,
Atsushi
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First of all, thanks for your comments and support!
The Gibbs and Equilibrium reactors only support reactions that occurs in a single phase. That's because during the entire convergence process the calculated equilibrium composition must be in a single phase so it doesn't break the error function calculation. There are no flash calculations between iterations.
In order for the reactors to support multiple phases, I'll have to modify the code to work with chemical potentials instead of fugacities. We're about to release DWSIM 3.0 and this wasn't planned so far, but I'll see what can be done to implement this feature. If it doesn't make to 3.0, it will be there in 3.1.
Regards,
Daniel
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
Dear all,
I recently started to look into the very user friendly DWSIM and I thank the developer(s) for the excellent achievements to implement numerous functions with great capabilities.
I started to calculate equilibrium conversion of a few reactions using both Gibbs and Equilibrium Reactors using PR and SRK EOS. For one phase (gas phase) reaction the results look reasonable. However, when two phases (gas and liquid) are expected to coexist based on the product composition, no mass flow is obtained for the liquid outlet of the reactors. For example, at 300 K from 1-300 bar neither water nor methanol is present to the liquid outlet (other components are CO, CO2, and H2). I have changed the interaction parameters for SRK according to a literature (this change did not have an influence somehow).
Am I doing something wrong? Any help and comments are highly appreciated.
Thank you very much in advance for your feedback and inputs.
Cheers,
Atsushi
Hi Atsushi,
First of all, thanks for your comments and support!
The Gibbs and Equilibrium reactors only support reactions that occurs in a single phase. That's because during the entire convergence process the calculated equilibrium composition must be in a single phase so it doesn't break the error function calculation. There are no flash calculations between iterations.
In order for the reactors to support multiple phases, I'll have to modify the code to work with chemical potentials instead of fugacities. We're about to release DWSIM 3.0 and this wasn't planned so far, but I'll see what can be done to implement this feature. If it doesn't make to 3.0, it will be there in 3.1.
Regards,
Daniel
Dear Daniel,
Thank you very much for your very prompt reply!
OK. Now I see what has been implemented and why it was not working yet.
I look forward to the release of the new version and in the meantime I will explore and enjoy the great capabilities of DWSIM!
Best regards,
Atsushi