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 
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
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.
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.
Hi @ronald.jaepel, @j.schmoelder,
can be use HIC Mollerup 2008 model in CADET-Process? I didn’t find it anywhere in CADET-Process. It will be great if you give the update on it.
Thanks
Please respond if anyone have idea on this? It will be really great!
HIC isotherms have been added to CADET-Process in v0.9.0 (see release notes).
Hi @j.schmoelder
I am looking for Mollerup 2008 Isotherm.
Can you please help me out
Sorry, I had not realized that this is a different isotherm. We’re currently not actively working on it so I have to ask you to be patient.
If you want to help with the implementation, have a look at our developer’s guide, we’re happy to review contributions via PRs.
Sure, I am working on registering and implantation of HIC 2008 Mollerup isotherm. I just want to know how k_kinetic and k_equilibrium terms are related. I want to keep k_equilibrium and k_kinetic both terms in the isotherm. As we can see in the picture below.
Can you please give some details on it. I see all the isotherms in CADET has k_ad and k_des terms only. And k_kinetic are optional. I want to know how it works.
All of those parameters are kinetic parameters. If you refer to a linear driving force approach, have a look at our documentation which explains how this is generally modelled.
If you’re interested in implementing this yourself, feel free to visit our next office hours where we can help you with the implementation. As mentioned, please make sure to carefully read the developer’s guide first and let us know if you have concrete questions or problems with the implementation.
Thank you so much @j.schmoelder, I will definitely connect in next office hours
Note, since October 3rd is national holiday in Germany, we’re still trying to figure out when the next office hours will take place. I’ll keep you posted.
Noted, thanks for letting me know. I will keep checking office hours.
Hi,
sorry for the late reply, I was on holiday.
We have the Mollerup 2008 in CADET in a private branch. We can discuss access and your model-questions at the next office hours at the 2nd of October.
Sure, thanks…will join on 2nd Oct, have couple of other queries.
