HIC isotherm for CADET-Process

Hello everyone,

I’m new to CADET and recently joined this community.

I’ve noticed that the HIC isotherm was introduced in CADET v4.4.0. Does anyone know if it will be integrated into CADET-Process soon? I find CADET-Process more user-friendly and am eager to see the HIC isotherm feature added.

Additionally, does CADET-Process offer an option to create a custom isotherm model?

Thank you!

Welcome @shubo!

The main developer of CADET-Process is @j.schmoelder, who is currently on vacation. Hence, integration of the HIC isotherms will at least take a few weeks.

Good to hear :slight_smile: This is intended. The CADET simulator is complex and it shouldn’t be necessary to use it directly for most / common tasks.

CADET-Process internally translates its models into a format the CADET simulator can understand. CADET is then used to simulate the system and the results are converted back to a convenient format by CADET-Process.

This means that you will need to implement your custom isotherm in the CADET simulator (and a wrapper in CADET-Process as well). This is not too difficult if you use a template or start from an existing similar isotherm. We can also offer some guidance and support. @ronald.jaepel, for example, has successfully implemented some isotherms. We also have some preliminary documents on how to write your own isotherm that we can make available to you.

There are ideas to develop a simple descriptive language for custom isotherms, but we lack the resources to do so.


Hi @shubo ,
again, welcome :slight_smile:

HIC in CADET-Process

I’ve implemented bindings for the currently available HIC Isotherms into CADET-Process for now. These might change when @j.schmoelder returnes from his vacation, but this way you can start working with HIC now.

To use these, you will need to update CADET-Process to an unreleased branch by running this command:

pip install -e git+https://github.com/fau-advanced-separations/CADET-Process.git@feature/add_hic_bindings#egg=CADET-Process

You can also check out this example I’ve created to test the functionality.

Implementing Isotherms in CADET

First of all: which isotherm are you interested in? We might have it in an unreleased branch.

If you want to give implementing an isotherm on your own a shot, you can reference this guide by j.hassan.

If you want to talk about your isotherm and/or your progress or anything else, I can again highly recommend the CADET Office hours on every first Wednesday of the month.

Hello @s.leweke, Thank you for clarifying the CADET-Process and CADET workflow. I’d appreciate receiving the preliminary documents on creating custom isotherms. It will be valuable for my work. Thanks for the guidance!

Hi @ronald.jaepel, Thank you for the warm welcome and for setting up the HIC bindings in CADET-Process. I’m specifically looking into the HIC2008 isotherm here.

Could CADET-Process and your unreleased branch be worked with Google Colab?
When I implement “pip install -e git+https://github.com/fau-advanced-separations/CADET-Process.git@feature/add_hic_bindings#egg=CADET-Process” you provided and execute “from CADETProcess.processModel import ComponentSystem” on Colab, I got the error message “No such file or directory: '/usr/local/lib/python3.10/dist-packages/sympy-1.12.dist-info/METADATA’”.

Google Colab uses Python 3.10.12. I am not sure if CADET-Process can work with Python 3.10.12.

I really appreciate if you may provide any insight about this.

Thank you very much.

The Mollerup et al 2008 isotherm is already implemented in a private branch and will be made public soon~ish. I’ll have a chat with the team on Wednesday about the timeline for that.

Regarding Google Colab:
A quick google search tells me, that google colab contains a fully functioning pip install, so it should work. There’s also stackexchange posts about installing from github with pip. So I’d expect it to work. And I’m sure, that CADET-Process does work with Python 3.10 on both Linux and Windows because I use both daily.

When googling

No such file or directory dist-info/METADATA

link to the full search

I’ve found this. Maybe that can help. I don’t understand why that problem comes up, but it might help.

Hi @ronald.jaepel, Thank you for your work in the HIC binding model! I would like to ask if the HIC Mollerup 2008 model can be used in CADET-Process? I don’t seem to find this HIC model in GitHub - fau-advanced-separations/CADET-Process at feature/add_hic_bindings.

Hi Yang,

not yet. It’s implemented in a private branch but not ready for release yet, it needs some polishing. But now that I know that someone would like to use it I’ll see if I can get it ready soon.