Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Add Affinity Energy Distribution isotherm and Rate Constant Distribution theory to the documentation #295

Merged
merged 4 commits into from
Nov 15, 2024

Conversation

WFlynnZ
Copy link
Collaborator

@WFlynnZ WFlynnZ commented Oct 7, 2024

Here we add documentations for the Affinity Energy Distribution (AED) isotherm and Rate Constant Distribution (RCD) theory. Both equations are integral equations and need to be discretized before solving them numerically. However, the discretized equation can already be solved in CADET based on other previous isotherm and reaction implementations. Therefore, the task is to simply add documents.

  • add docs for the AED
  • add docs for the RCD

Specially, if one is only interested in obtaining an AED from the experimental isotherm data, a specialized algorithm called Expectation Maximization (EM) method is available to solve the inverse problem. The EM method is an iterative method based on simple algebraic operations and is independent on other functionalities of CADET. For it to be part of the CADET family, we need a dedicated simple module that can be called by the user.
This is captured in another issue #314

@jbreue16
Copy link
Contributor

jbreue16 commented Oct 7, 2024

Hi Flynn, thanks for starting this.
The EM method should probably be an individual PR so that the update of the documentation can be merged quickly.

@WFlynnZ WFlynnZ self-assigned this Oct 7, 2024
@lieres lieres requested review from ronald-jaepel and removed request for lieres October 8, 2024 13:52
@jbreue16 jbreue16 changed the title Add Affinity Energy Distribution isotherm and Rate Constant Distribution theory to the document Add Affinity Energy Distribution isotherm and Rate Constant Distribution theory to the documentation Nov 12, 2024
Copy link
Contributor

@jbreue16 jbreue16 left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

I made some adjustements and deleted the cadet submodule file which was probably added by accident. From my side, this PR is ready to be merged

@jbreue16 jbreue16 merged commit 207fc29 into master Nov 15, 2024
4 checks passed
@jbreue16 jbreue16 deleted the feature/AED_RCD branch November 15, 2024 09:20
@github-actions github-actions bot locked and limited conversation to collaborators Nov 15, 2024
Sign up for free to subscribe to this conversation on GitHub. Already have an account? Sign in.
Projects
Status: Done
Development

Successfully merging this pull request may close these issues.

2 participants